Return

20001 Jia-Jun Wang, Xu Cheng, Chao-Hui Zhang, STURCTURE, CHARACTERIZATION AND COMPUTATION OF 1,1'-DIBENZYL-[4,4'-BIPYRIDINE]-1,1'-DIIUM NITRATE, Bull. Chem. Soc. Ethiop., 39, 987 (2025) https://dx.doi.org/10.4314/bcse.v39i5.13

20002 Peng Liu, Hangbin Xu, Pengrui Jin, et al., DFT-assisted machine learning for polyester membrane design in textile wastewater recovery applications, Water Res. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0043135425003513

20003 Tiantian Xu, Zhe Zhao, Xin Zhang, et al., Ultra-fast ultrasound-assisted synthesis of pyridine-based microporous organic network for pipette-tip solid-phase extraction of triazine herbicides in water: An experimental and adsorption mechanism study, Microchem. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0026265X25005971

20004 SHUMEI CHEN, XUKUN PENG, CHUNFA LIAO, et al., In Situ High Temperature Raman and DFT Analysis of LiF-PrF3-Pr6O11 Molten Salt System, Metall. Mater. Trans. B (2025) https://link.springer.com/article/10.1007/s11663-025-03495-x

20005 Wei Lin, Yunxin Zheng, Jiaxing Zhang, et al., Enhanced catalytic activity of polyethylene terephthalate hydrolase by structure-guided loop-focused iterative mutagenesis strategy, J. Hazard. Mater., 490, 137837 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425007514

20006 Chunhui Liu, Xusheng Zhang, Peilin Han, et al., Theoretical Studies on the Competing Mechanism and Origin of Diastereoselectivity of NHC-Catalyzed Intramolecular [3 + 2] Annulations of Ynals, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c08775

20007 Yu-Cong Chen, Ye Xiong, Junyuan He, et al., Energetic Derivatives Substituted with Trinitrophenyl: Improving the Sensitivity of Explosives, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/67bae00e6dde43c908149f29

20008 Riaz Maira, Yasmin Tahira, Ahmad Irfan, et al., Theoretical Exploration of Ternary Tenoxicam-Alanine-Metal Complexes: An Innovative Avenue Toward Potential Drug Design, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202405194 (Multiwfn was not properly cited!)

20009 Yanying Shi, Guanghao Meng, Yudi Wang, et al., Boosting Spiro-OMeTAD Doping via Structurally Asymmetrical Nanohorns for High-Performance Carbon-Based Perovskite Solar Cells, Adv. Energy Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/aenm.202405355

20010 Jiaqin He, Hongguang Guo, Yixi Guo, et al., Regulating the Structure and Optical Properties of Graphitic Carbon Nitride by Tuning Edge Aromatic Functional Groups, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.4c10505 (Multiwfn was not properly cited!)

20011 Vishal Bharati Jaryal, Diksha Pandey, Sivaranjana Reddy Vennapusa, et al., Theoretical and experimental investigations on the interaction of epinephrine with melamine-modified carbon nanotubes, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d4nj05285d/ (Multiwfn was not properly cited!)

20012 Baoyu Bai, Yushu Pan, Jingwen Zhao, et al., Origins of HCOOH Selectivity Over CO Mediated by an Unusual Fe(I)-Porphyrin Bearing a β-Substituted Cation, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c04476

20013 Reza Behjatmanesh-Ardakani, Rovnag Rzayev, Hydrogen-assisted SO2 dissociation on the Pt-doped graphene quantum dot surface: A non-periodic DFT study, Chem. Rev. Lett., 8, 178 (2025) https://doi.org/10.22034/crl.2024.489135.1476

20014 Jinghua Zhang, Yue Tang, Xiaoqiang Tong, et al., Synthesis, optical properties, theoretical calculations, and related applications of small molecule fluorescent probes, J. Lumin. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022231325001176

20015 Yi-Chen Liu, Gai-Li Feng, Jia-Long Jie, et al., Hepatoma Metastasis-Inhibiting Supramolecular Nanoglycocalyx for Enhanced Type I Photodynamic Therapy, Adv. Healthcare Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adhm.202404253 (Multiwfn was not properly cited!)

20016 Sourav Pal, Amrita Gogoi, Mudit Dixit, Modelling an Fe-III High-Valent Pincer-type Transition Metal Complex for Dehydrogenation of Ammonia-Borane, Chem. Asian J. (2025) httpsaces.onlinelibrary.wiley.comdoiabs10.1002asia.202401976

20017 Shuiqing Liu, Baoping Ling, Siwei Bi, Theoretical Elucidation of Ru(II)-Catalyzed Gem-Hydrogenative Cycloisomerization and Sigmatropic Rearrangement of Propargyl Alcohol Derivatives, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c02935

20018 Man Gao, Mengmeng Sun, Jingtao Bi, et al., Removal of ciprofloxacin by PAA-PAM hydrogel: Adsorption performance and mechanism studies, J. Water Proc. Eng., 71, 107361 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2214714425004337 (Multiwfn was not properly cited!)

20019 Yao Zhang, Qing Zhou, Guojie Song, et al., Low dosage ionic liquid-driven mild and selective lignocellulosic deconstruction of corn stover using biphasic co-solvent systems, Int. J. Biol. Macromol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S014181302502361X

20020 Rongji Cao, Jie Zhu, Ganyu Xia, et al., Classification Method and Rational Adjustment of Asphalt Four Component Molecules Based on Quantum Chemical Calculation, Int. J. Quantum Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.70023

20021 Yingqi Wang, Mingcheng Yang, Ying Wang, Jiajia Cheng, Cyanamide-Functionalized Carbon Nitride with Ion Modification for Enhanced “Dark” Photocatalysis, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adfm.202503353

20022 Hussein A.K. Kyhoiesh, Ashraf Y. Elnaggar, Mustafa Al-Khafaji, et al., Machine learning aided photovolatic property predictions, design and library generation of indeno-fluorene donors with lowest exciton bindings, Solar Energy, 291, 113399 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0038092X25001628

20023 Nagesh Manurkar, Mubashar Ilyas, Faiza Arshad, et al., Exploring the first and second hyperpolarizabilities of l-glutamine-based Schiff base ligands and their Cu(ii) coordination complexes, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj00477b/

20024 Ming-Yu Guo, Yun-Fan Yan, Pin Chen, Wei-Xiong Zhang, Unraveling Antagonistic Collision-Controlled Reactivity in Energetic Molecular Perovskites with Deep Potential Molecular Dynamics, Arxiv (2025) https://arxiv.org/pdf/2503.04540

20025 Çağlar Karaca, Fehmi Bardak, Etem Köse, Ahmet Ataç, Experimental and computational insights into the electronic structures and absorption-emission characteristics of coumarin, C-6H, C-153, and C-343 dyes, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525003014

20026 Wang Kaiyue, Cun Meng, Yang Shitong, et al., Precisely selective and environmentally friendly thiol-modified mesoporous silica for Hg(Ⅱ) removal from wastewater, J. Environ. Chem. Eng., 13, 116051 (2025) https://www.sciencedirect.com/science/article/abs/pii/S221334372500747X

20027 Guangbing Liang, Hui Wang, Zhenping Qu, Dual-function thiourea for photochemical recovery of precious metals in an Fe(iii)-oxalate based system, Green Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/gc/d4gc06172a/ (Multiwfn was not properly cited!)

20028 Ritika Mittal, Neetu Kumari, Nitish Kumar Singh, et al., Synergistic in-vitro inhibition of lung cancer cells using L-carnosine-capped copper nanoclusters, Inorg. Chem. Commun. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1387700325003946

20029 Yadong Yang, Yangyang Jian, Lingzhi He, High performance persistent organic pollutants removal using stabilized enzyme aggregates over amino functionalized magnetic biochar, J. Hazard. Mater. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425007824 (Multiwfn was not properly cited!)

20030 Yuekai Wu, Yuchao Li, Yangkai Zhang, et al., Toward the Strongest Nonlinear Optical Response and Largest Birefringence in Solvent-Free Organic–Inorganic Metal Halides by Hydrogen Bond Engineering, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adfm.202503125

20031 Ying Gao, Yong Wu, Bo Ren, Xiao-Dong Yang, Design of Organic Radical Emitters Based on Tris-2,4,6-tribromophenylmethyl (TTBrM) Core, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S002228602500660X

20032 Weifeng Xu, Yang Long, Song Chen, et al., Investigations on acid/base-catalyzed hydrolysis mechanisms of mono(2-hydroxyethyl) terephthalate using quantum chemistry methods, Comput. Theor. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25000994

20033 Ali Abdulhasan Rasool Al‐Karaawi, Muhsen Abood Muhsen Al‐Ibadi, QTAIM analysis of the bonding in tri-osmium cluster [(μ-Cl))Os3(μ2-σ,π-CH = CH2)(CO)10], Theor. Chem. Acc. (2025) https://link.springer.com/article/10.1007/s00214-025-03177-6

20034 Xuan Yao, Youchang Zhang, Yu Qiu, et al., A Phototautomeric 3D Covalent Organic Framework for Ratiometric Fluorescence Humidity Sensing, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.4c17776

20035 Yue Wang, Pengrui Jin, Shushan Yuan, et al., Janus Membrane for Simultaneous Water Purification and Power Generation, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adfm.202425757

20036 Lyu Yongkang, Xu He, Cui Yonglin, et al., ESDPT induced dual-tautomer fluorescence of newly designed 1,8-dihydroxy-2-naphthaldehyde analogue with different solvent polarity, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/pii/S138614252500321X

20037 Pengzhi Bei, Antony Rajendran, Jie Feng, Wen-Ying Li, Deciphering the intermolecular interactions for separating bicyclic and tricyclic aromatics via different naphthalene-based solvents, Front. Chem. Sci. Eng. (2025) https://link.springer.com/article/10.1007/s11705-024-2462-9

20038 Danyang Cao, Qingwei Gao, Huaze Sun, et al., Decoding solvent-lignin interactions: The role of hydrogen bonding in enhancing solubility, Chem. Eng. Sci., 309, 121495 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925003185

20039 Riaz Maira, Muhammad Sanwal Khan, Nasir Maha, et al., Theoretical Exploration of Co and Ln Piroxicam Complexes (Ln = La and Pr), A Quest for Efficient and Safe Therapeutic Agents, Int. J. Quantum Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.70021 (Multiwfn was not properly cited!)

20040 Xiaoke Zhou, Sisi He, Min Xiao, et al., Machine learning-based activity prediction of phenoxy-imine catalysts and its structure–activity relationship study, Mol. Divers. (2025) https://link.springer.com/article/10.1007/s11030-025-11147-0

20041 Ruotong Liu, Zijian Han, Yunxiang Lu, et al., Pentavalent pnictogen bonds involving triarylpnictogen catecholates as strong Lewis acids: Crystallographic survey and theoretical analysis, Comput. Theor. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25001070

20042 Surayyo R. Razzaqova, Sabir Ali Siddique, Jamoliddin N. Todjiyev, et al., Synthesis, X-ray Structure Investigation, Hirshfeld Surface Analysis and Theoretical Calculations of Metal Complexes on the Base of 2-Aminobenzoxazole, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.202500087

20043 Xiaolan Shao, Peng Deng, Hui Li, et al., TEMPO-oxidized cellulose nanofiber incorporating hydrophobic TA-HBPSi nanoparticles aerogels for efficient adsorption of fungicides in water, Int. J. Biol. Macromol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141813025024110

20044 A.T. Sathya, Unnati Jethawa, Shreya G. Sarkar, Brahmananda Chakraborty, Pd-decorated MoSi2N4 monolayer: Enhanced nitrobenzene sensing through DFT perspective, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225004775

20045 Zhenyan Fan, Jingyu Li, Junyu Zhou, et al., Extraction of chlorogenic acid from Lonicera japonica Thunb. using deep eutectic solvents: Process optimization and mechanism exploration by the combination of experiment and molecular simulation, Microchem. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0026265X25006356

20046 Yuan Zhong, Xue Wang, Zhou Huang, et al., Lighting up metal nanoclusters by the H2O-dictated electron relaxation dynamics, Nat. Commun., 16, 2295 (2025) https://www.nature.com/articles/s41467-025-57554-7

20047 A. V. Leonov, D. U. Zaripov, R. Yu. Dokin, et al., The Source of Some Empirical Density Functionals van der Waals Forces, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c07586

20048 Zhiwei Qiu, Hailan Wang, Ruobin Dai, Zhiwei Wang, Enhancing Silica Scaling Resistance and Perm-Selectivity of Reverse Osmosis Membranes via Increased Charge Density and Suppressed Coordination Capacity, Environ. Sci. Technol. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c13117 (Multiwfn was not properly cited!)

20049 Ende Huang, Licheng Zhong, Jingning Xue, et al., Conformer-specific Infrared spectroscopy of cationic Criegee intermediates syn- and anti-CH3CHOO+, Nat. Commun., 16, 2313 (2025) https://www.nature.com/articles/s41467-025-57670-4

20050 Jiansheng Yang, Zhenhua Zhao, Changzeng Ding, et al., Buried Interface Passivation with 3,4,5-Trifluorophenylboronic Acid Enables Efficient and Stable Inverted Perovskite Solar Cells, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.4c21627 (Multiwfn was not properly cited!)

20051 Fatemeh Mollaamin, Majid Monajjemi, APPLICATION OF NANOSCALE BORON NITRIDE FOR ENCAPSULATION OF NOXIOUS TRANSITION METALS (Cr, Mn, Fe, Zn, W, Cd) IN SOIL: PHYSICO-CHEMICAL CHARACTERIZATION USING DFT MODELING, Adv. Phys. Res., 7, 5 (2025) https://doi.org/10.62476/apr.7105

20052 Shovan Barman, Rumi Mahata, Sujata Maiti Choudhury, et al., Undulated 1D Polymeric Chains of Ag(I) Turning into a 3D Network by Carboxylate Ions and Water Molecules: Hirshfeld Surface Analysis, Insights from DFT Applications and Study of Cytotoxicity, Oxidative Stress in HLCs and MCF-7 Cells, J. Inorg. Organomet. Polym. (2025) https://link.springer.com/article/10.1007/s10904-025-03691-x

20053 Deng Hu, Hang Luo, Ru Guo, et al., Remarkable High-Temperature Energy Storage in Co-Polymerized Polyetherimide Via Constructing Hybrid Electrostatic Potential Barriers, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202501488

20054 Jing Liu, Yaqun Dong, Miao Li, et al., Promising Energetic Asymmetric Bistetrazoles Synthesized via Sequential Cycloaddition Reactions, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.5c00048

20055 Yihan Liu, Yongpeng Yao, Kiran Siddique, et al., Understanding and Engineering of C4 Indole Prenyltransferase FgaPT2 by Theoretical Study and Mutation Experiments, ACS Catal., 15, 4921 (2025) https://pubs.acs.org/doi/abs/10.1021/acscatal.4c06489

20056 Chao Sun, Feng Xue, Peizhe Cui, et al., Comparison of deep eutectic solvents and ionic liquids effects on the separation of Isopropyl alcohol–Isopropyl acetate based on experiments and molecular simulations, J. Environ. Chem. Eng., 13, 116095 (2025) https://www.sciencedirect.com/science/article/pii/S2213343725007912

20057 Ferid Yaccoubi, Haitham Elleuch, Eman S. Abou-Amra, Ahmed M. Hussein, A convenient method for synthesis of Morita-Baylis-Hillman (MBH) 1,3-diene adducts and their in silico physicochemical, pharmacokinetics, and molecular docking evaluation studies, Phosphorus, Sulfur, and Silicon and the Related Elements (2025) https://www.tandfonline.com/doi/abs/10.1080/10426507.2025.2473917

20058 Qian Yan, Runhua Yao, Hongfei Han, et al., Enhanced π-conjugation in hybridized local and charge transfer emitters for efficient efficient red OLEDs and bioimaging, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525003270

20059 Xiaoyun Chen, Anteng Dai, Qinghai Long, et al., Development of the controllable solid–liquid biphasic solvent for CO2 capture: Molecular configurations and regulation mechanisms, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625010263

20060 Yingxing Li, Chuanfang Zhao, Jinliang Ning, et al., A Class of Promising Merocyanine-Functionalized Cd33Se33 Quantum Dots with Strong Fluorescence Emission in Tetrahydrofuran and Acetonitrile, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c00378

20061 Antara Vaidyanathan, Harkishan Dua, Utpal Sarkar, et al., Exploring the Potential of 2D Beryllonitrene as a Lithium-Ion Battery Anode: A Theoretical Study, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d4cp04634j/ (Multiwfn was not properly cited!)

20062 Ya-Nan Han, Lei Dong, Lu-Lu Sun, et al., Excited-State-Altering Ratiometric Fluorescent Probes for the Response of β-Galactosidase in Senescent Cells, Molecules, 30, 1221 (2025) https://doi.org/10.3390/molecules30061221

20063 Wenxuan Lin, Wei Lai, Lei Xu, et al., Dearomatization/Rearomatization Model for Copper-mediated Quinoline N-oxide C–H Functionalization, Org. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qo/d5qo00028a/

20064 Xiaomei Wang, Jinxia Hu, Ling Ma, et al., Ultrasound-assisted deep eutectic solvent extraction of kukoamine A and kukoamine B from Lycii cortex, Phytochem. Lett., 66, 136 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1874390025010250

20065 Wenyu Ye, Chenyu Gao, Jian Hao, et al., Effects of Structural Changes on Mechanical Properties of XLPE with Different Cross-linking Modes During Thermal Oxidative Aging: A Theoretical Analysis, IEEE Transactions on Dielectrics and Electrical Insulation (2025) https://ieeexplore.ieee.org/abstract/document/10916690

20066 Zhuoyuan Li, Chuanjun Zhou, Kaiyang Kuang, et al., Enhanced Photoluminescence Emission and Thermal Stability in Pt1Ag31 nanocluster from Introduced Secondary Phosphine Oxide Functionalized ligand, Chem. Asian J. (2025) https://aces.onlinelibrary.wiley.com/doi/abs/10.1002/asia.202401819

20067 Xi Yang, Shichen Sun, Kevin Huang, Cosolvent-involved hybrid solvation models for aqueous Zn-ion electrolytes: a case study of ethylene glycol-H2O-ZnSO4 system, J. Mater. Inf., 5, 16 (2025) https://www.oaepublish.com/articles/jmi.2024.79

20068 Yu Deng, Jie Liu, Xiaohui Wu, et al., Engineering Cu2O@BN photocatalytic heterojunction for synchronous kinetic enhancement and reaction pathway regulation in peroxymonosulfate activation, J. Environ. Manag., 379, 124892 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0301479725008680 (Multiwfn was not properly cited!)

20069 Bo Gong, Xiao-Min Sun, Chao Song, Xian-Zheng Yuan, Molecular insight into the interaction mechanism between dissolved organic matters and per- and polyfluoroalkyl substances, Chem. Phys. Lett., 868, 142035 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009261425001757

20070 Sajida Riffat Laraib, Ji Liu, Yuan-gu Xia, et al., Intermolecular interaction of Al8O12 oxymetallic clusters in the detection of atmospheric pollutants: a DFT exploration of CO, CO2, H2, N2, NO, NO2, O2, and SO2, binding mechanisms, RSC Adv., 15, 7489 (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ra/d4ra07985j

20071 Wael A. Mahdi, Adel Alhowyan, Ahmad J. Obaidullah, A DFT insight into the potential of cycloparaphenylenes as efficient sensors for detecting Paracetamol, Sci. Rep., 15, 8150 (2025) https://www.nature.com/articles/s41598-025-91223-5

20072 Kangkan Sarmah, Ankur K. Guha, Reversible Hydrogen Storage by Planar Hypercoordinate Hydrogen Clusters, J. Comput. Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.70077 (Multiwfn was not properly cited!)

20073 Construction of OVs-mediated TiOF2/MIL-125 (Ti) S-scheme heterojunctions for efficient antibiotics destruction: Mechanism, degradation pathway, and toxicity analysis, Appl. Surf. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0169433225006579 (Multiwfn was not properly cited!)

20074 Qian Guo, Quan-Song Li, Asymmetrical A-DA′D-A–type electron transport materials with enhanced electron mobility and water-resistant interface for perovskite solar cells, Solar Energy, 291, 113409 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0038092X25001720

20075 P. L. Rodr´ıguez-Kessler, Stability and reactivity of double icosahedron Ag17M2 (M=Ni, Cu, Zn) clusters, Arxiv (2025) https://arxiv.org/pdf/2503.05585

20076 Linlin Fan, Xiong Tong, Ruiqi Xie, et al., Mechanism of selectively depressing calcite in fluorite flotation by quercetin with a sodium oleate pre-addition system, Appl. Surf. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0169433225006427

20077 Huikai Xu, Hui Bai, Bing Bai, et al., Molecular structure and catalytic depolymerization behavior of vitrinite induced by long-range interactions after introducing Fe-based catalyst, Fuel, 393, 134886 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0016236125006106

20078 Yi-Jing Li, Zhe Sun, Peiyuan Li, et al., In Situ Biomimetic Glycocalyx Layer Protects Endothelial Damage in Xenotransplantation, Nano Lett. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.5c00459

20079 Guang Wu, Linan Zhang, Shuaijie Jiang, et al., Nitro-Pyrazole Substituted Fused [1,2,4] -Triazole Planar Skeleton: A Potential Nitrogen-Rich and Thermostable Energetic Material, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025007124

20080 Yan-Dong Zhang, Xiang-Yu Liu, Peng He, et al., Additive-Controlled Regiodivergent Catalytic Alkyne Hydrosilylation Reactions, CCS Chem. (2025) https://www.chinesechemsoc.org/doi/10.31635/ccschem.025.202405338

20081 Xuan Zheng, Cun Li, Nairong Yang, et al., Electrochemical Sensing of Perfluorooctanoic Acid via a Rationally Designed Fluorine-Functionalized Cu-MOF and In-Depth Analysis of Sensing Mechanism, Anal. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.5c00745

20082 Tanmay Sarkar Akash, Raashiq Ishraaq, Siddhartha Das, Significant Enhancement in Conductivity in Ethylene Oxide-Based Branched Polymer Electrolytes in the Presence of Sodium Salt, Macromolecules (2025) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.4c02554

20083 Iman Kouda, Nordin Ben Seddik, Soumia El Boumlasy, et al., Impact of solvent treatment on the adsorption efficiency of crystal violet dye using cellulose acetate-clay composite membranes: Experimental and molecular dynamics approaches, Carbohyd. Polym. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0144861725002759 (Multiwfn was not properly cited)

20084 Fangfang Zhang, Zilong Chen, Chen Cui, et al., A full breakthrough in vacuum ultraviolet nonlinear optical performance of NH4B4O6F, Arxiv (2025) https://arxiv.org/pdf/2503.05019

20085 Shuai Lian, Zhen Fan, Hui Li, et al., DFT-Based Theoretical Study on Label-Free SERS Detection of Type B Fumonisins: New Insights into Molecular–Substrate Interactions and Quantification Strategies, Langmuir (2025) https://pubs.acs.org/doi/full/10.1021/acs.langmuir.5c00252

20086 Zhonglin Xie, Chao Meng, Donghua Yue, et al., Tip-enhanced Raman scattering of glucose molecules, Opto-Electron Sci 4, 240027 (2025) https://www.oejournal.org/article/doi/10.29026/oes.2025.240027

20087 Liyao Ying, Zhaoyang Ju, Chunjin Lin, et al., Theoretical study on the alkyl chain length impact of azobenzene-based photoresponsive ionic liquids, BMC Chem., 19, 66 (2025) https://bmcchem.biomedcentral.com/articles/10.1186/s13065-025-01433-1

20088 Dong‑En Wu, Qing‑Hui Guo, Jia‑Han Wu, Xue‑Lian Li, Tuning the Structures and Photophysical Properties of D1-A-π-D2 Fluorophores by Terminal Donors (D2), J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04223-z

20089 Lakshmishri Sekar, T. Jayavarthanan, Kumaran Manogaran, et al., A DFT-based study on CFBP: Structural, solvent spectroscopic analysis and ligand protein interaction with the antipsychotic characteristics, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225005288 (Multiwfn was not properly cited!)

20090 Yang Bai, Hua Liang, Bin Ji, et al., Removal efficiency and adaptive response mechanisms of microalgal-bacterial granular sludge in treating chloramphenicol-laden wastewater, J. Hazard. Mater. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425008180

20091 Yang Bai, Hua Liang, Bin Ji, et al., Molecular dynamics simulation of BS12 and SDS mixed adsorption at the CO2-water interface: Evaluation of interfacial elasticity and permeability, Fuel, 393, 135005 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0016236125007306

20092 Lu Feng, Jinliang Ning, Mengting Ran, et al., Molecular length effects discovered from first-principles modeling fluorescent sensing of the functionalized UiO-66 probe towards nerve agents, Mater. Today Commun., 44, 112164 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2352492825006762

20093 A. Ayyappan, S. Arockiasamy, Synthesis, Crystal Structure, and Hirshfeld Analysis of a Novel Schiff Base Compound 5-Hydroxy-2-{[(Propan-2-yl)Iminio]Methyl}Phenolate, J. Struct. Chem., 66, 215 (2025) https://link.springer.com/article/10.1134/S0022476625020015

20094 Darien I. Martínez-Valencia, Leonardo I. Lugo-Fuentes, Gerardo González-García, et al., Computational study of polyhomologation: understanding reactivity with B, Al, and Ga, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d4nj05337k/

20095 Wen Nie, Zhihui Zhang, Qiu Bao, et al., Application of a polymer-amino acid foam dust suppressant to control coal dust: Experimental and theoretical studies, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625010548

20096 Xukun Peng, Shumei Chen, Chunfa Liao, et al., Investigation of ionic structure in LiF-LaF3-La2O3 molten salt by in situ Raman spectroscopy and theoretical simulations, Mater. Today Commun. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2352492825006956 (Multiwfn was not properly cited!)

20097 Sining Dai, Zherui Chen, Huangwu Lyu, et al., Microscopic Mechanism of the Polyacrylamide Hydrophilic Chain on Nanoemulsion-Based Carbon Geological Sequestration, ACS Sustainable Chem. Eng. (2025) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.4c10268

20098 Manxing Huo, Ruzhen Zhao, Ziwen Ying, et al., Efficient separation of Fe3+ and Cr3+ from chromium sludge leaching solution based on hydrogen bonding using trialkyl Phosphorus oxide, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625010597

20099 Mengbo Wu, Qingrong Zheng, Effect of the incorporation of GO on the adsorption performance of hydrogen on ZIF-8 composites for on board applications: By DFT calculations and experiments, Int. J. Hyd. Energy, 115, 81 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0360319925010171

20100 Jianfeng Zhang, Xianfeng Lin, Xiaoyu Lin, et al., Waste to wealth: Waste liquid promotes rice growth in soda saline-alkali soil by improving Desulfocapsaceae abundance, J. Environ. Chem. Eng. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2213343725008504

20101 Fuming Li, Shilie Pan, Zhihua Yang, Origin of second harmonic generation in non-centrosymmetric crystal structures containing lone-pairs electrons, Arxiv (2025) https://arxiv.org/pdf/2503.07309

20102 Rui Jia, Xingyun Li, Ruonan Tan, et al., Engineering hydrophilicity of graphene oxide membranes via poly(ionic liquid)s intercalation for efficient anion separation, Chin. J. Chem. Eng. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1004954125001041

20103 Hui-Mei Shan, Lin Li, Qian Wang, Li-Ping Xu, Revisiting the Origins of Reactivity and Selectivity in the Pd6L4-Cage-Catalyzed Diels–Alder Reactions: A Combined Computational and Experimental Study, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c00359

20104 Yuan Li, Nuerbiya Yalikun, Biao Liu, et al., Screening of ionic liquids for extraction of polycyclic aromatic hydrocarbons from high-temperature coal tar pitch based on COSMO-SAC model, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225004921

20105 Shaonuo Zhou, Xiaolei Zhang, Yong Xu, Molecular dynamics interpretation of citric acid-water assisting mechanism in deep eutectic solvent to destruct agricultural residue and improve enzymatic hydrolyzability of cellulose, Ind. Crops Prod., 227, 120805 (2025) https://www.sciencedirect.com/science/article/pii/S0926669025003516

20106 Xiaofang Li, Lingling Guo, Liguang Xu, et al., Rapid detection of matrine in honey and tea using a gold-based immunochromatographic sensor, Food Biosci., 67, 106332 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2212429225005085

20107 Ran Tao, Yufeng Wu, Lijuan Zhao, et al., Pyrolysis mechanism of spent LIBs separator and catalytic effect of metal foils: insights from combined experimental and DFT studies, Polym. Degrad. Stabl. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141391025001569

20108 Xuekun Xue, Lingling Hu, Yue Liu, Quantum chemical calculation of maximum absorption wavelength based on dispersed dye structure, J. Eng. Fibers Fabrics, 20, 1 (2025) https://journals.sagepub.com/doi/pdf/10.1177/15589250251324370

20109 Xiaoyu Li, Simiao Huang, Xinyu Wu, et al., Reactive amino acid-derived deep eutectic solvents for tailored lignin modification, Int. J. Biol. Macromol., 307, 142003 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141813025025541

20110 Jiajia He, Xingjie Luo, Si-Qiang Fang, et al., Mechanistic study on enantiodivergent kinetic resolution of axial chiral binaphthol via peptide-phosphonium salt-catalyzed Atherton-Todd reaction, Org. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/qo/d5qo00119f

20111 Ding Zhang, Yaochuan Wang, Haoran Ni, et al., The role of peripheral F-/H-atoms and tert-butyl substituents in charge transfer of axially substituted titanium phthalocyanines, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp00092k/

20112 Jimin Yang, Xiao-Song Xue, Unraveling the α-Effect in α-Fluorinated Carbanionic Nucleophiles: Origins and Synthetic Implications, Org. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/qo/d5qo00292c

20113 Yu Li, Xue Bai, Qi Gao, et al., Switching between TADF and HLCT emissions by connecting different donors based on theoretical calculations, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj00519a/

20114 Jingxin Hu, Lin Zhang, Zexing Cao, Structural Evolution and Electronic Properties of Boron Sulfides (B2S3)n (n=1-6): Insights from DFT Calculations, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/Content/ArticleLanding/2025/CP/D4CP04699D

20115 Linhu Li , Gaoyun Wang, Xujun Li, et al., Revealing the catalytic gasification mechanisms of toluene and naphthalene in supercritical water using ReaxFF-MD and DFT methods, J. Supercrit. Fluids, 222, 106593 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0896844625000798

20116 Amit Ramchiary, Bibekananda Rabha, Asitbaran Barik, et al., Encapsulation of inert gas on Sc-decorated Si12C12 heterofullerene for reversible hydrogen storage: A first-principles investigation, Int. J. Hyd. Energy, 116, 155 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0360319925010584

20117 Long Chen, Xin He, Yiqing Chen, et al., Manipulating Interfacial Stability via Preferential Absorption for Highly Stable and Safe 4.6 V LiCoO2 Cathode, Nano-Micro Lett., 17, 181 (2025) https://link.springer.com/article/10.1007/s40820-025-01694-4 (Multiwfn was not properly cited!)

20118 Geethanjali N. Karthammaiah, N.S. Venkataramanan, K. Anand Solomon, Synthesis, Characterization, Computational Studies and Biological Activity of Gallic Acid-Picolinic Acid Cocrystal Salt Hydrate, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025007410

20119 P.L. Rodríguez-Kessler, Alvaro Muñoz-Castro, Structure search for B Cr clusters: Inverse sandwich structure for the global minimum, Polyhedron (2025) https://www.sciencedirect.com/science/article/abs/pii/S0277538725001007

20120 Jiawei Zhao, Na Wang, Lina Zhou, et al., Mechanistic study on the crystal habit of 3,3′-diaminobenzidine in the presence of solvents and additives, CrystEngComm (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ce/d4ce01237b/ (Multiwfn was not properly cited!)

20121 Li Yang, Xuan Zhao, Yan Liu, et al., A Golgi apparatus-targeted ratiometric fluorescent probe for HOCl and its applications for anti-inflammatory evaluation of Dachengqi Decoction, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525003324

20122 Amit Chauhan, Nidhi Goswami, Pradeep K. Rao, et al., Optical detection of Al3+ and Fe3+ via multiple readout using a Ru(II)-terpyridyl platform: Insights from experimental and theoretical studies, Inorg. Chim. Acta (2025) https://www.sciencedirect.com/science/article/abs/pii/S0020169325001161

20123 Maher Ali Rusho, Radhwan Abdul Kareem, Mayada Ahmed Abass, et al., Exploring T-graphene nanocapsules as an innovative solution for detecting nitric oxide, Mol. Phys. (2025) https://www.tandfonline.com/doi/abs/10.1080/00268976.2025.2476106

20124 Rongchen Shen, Can Huang, Lei Hao, et al., Ground-state charge transfer in single-molecule junctions covalent organic frameworks for boosting photocatalytic hydrogen evolution, Nat. Commun., 16, 2457 (2025) https://www.nature.com/articles/s41467-025-57662-4 (Multiwfn was not properly cited!)

20125 Leyla Babali Özen, Furkan Özen, Bayram Gündüz, et al., Experimental and Theoretical Investigation of the Electronic, Optical, and Structural Properties of 2–(3,5–Bistrifluoromethylphenyl)–3–(4–Methoxyphenyl)acrylonitrile for Photonic Applications, Phys. Status Solidi a (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/pssa.202400906

20126 Hendrik J. Brockmann, Letao Huang, Felix Hainer, et al., Photochemistry upon Charge Separation in Triphenylamine Derivatives from fs to μs, J. Phys. Chem. B (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.4c07199

20127 Yan Shen, Yang Wang, Shibo Sun, et al., Metabolic Activation of trans-Anethole Plays a Role in Hepatic Cytotoxicity in Mice, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.5c01944

20128 Shengrong Yan, Bingyan Zhang, Wenhao Liu, et al., Sub-stoichiometric Covalent Organic Frameworks with Boosted Photocatalytic Production of Hydrogen Peroxide via Promoting Proton-coupled Electron Transfer Kinetics, Chem. Res. Chin. Univ. (2025) https://link.springer.com/article/10.1007/s40242-025-5009-9 (Multiwfn was not properly cited!)

20129 Ceyhun Kucuk, Elif Avcu Altıparmak, Sibel Celik, et al., Nickel(II)-thiosemicarbazone supramolecular synthons in the assembly of π–stacked infinite columns: Synthesis, spectral, structural, computational and docking studies, Inorg. Chem. Commun. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1387700325003995

20130 Bijan K. Paul, Effect of substitution on the properties of C(sp)-H···Y (Y=N, S) hydrogen bonds, Next Res., 2, 100232 (2025) https://www.sciencedirect.com/science/article/abs/pii/S3050475925001034

20131 Hina Ahmed, Hafsah Nadeem, Shaimaa A. M. Abdelmohsen, et al., A DFT study of carbon nitride (C6N8) as a sensing potential for phosgene (COCl2) and thionyl chloride (SOCl2) gases, Adsorption, 31, 61 (2025) https://link.springer.com/article/10.1007/s10450-025-00612-9 (Multiwfn was not properly cited!)

20132 Wenqi Zhang, Ding Ai, Sidi Fan, et al., Tailoring a dual crosslinking network in all-organic aramid composite film for superior high-temperature capacitive energy storage, Energy Storage Mater., 77, 104180 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2405829725001801

20133 Arnab Patla, Deepa Kumari, Ankit Kumar, et al., Analysis of the nature of the hydrogen bonding and cooperative effect in acid-water clusters from a theoretical perspective, Mol. Phys. (2025) https://www.tandfonline.com/doi/abs/10.1080/00268976.2025.2478202

20134 A. N. Isaeva, Intermolecular C⋅⋅⋅H–Cl Bonding in Methane, Ethane, and Propane Complexes with Hydrogen Chloride, Russ. J. Phys. Chem. A, 99, 197 (2025) http://doi.org/10.1134/S0036024424703230

20135 Hanane Etabti, Mohammed Er-rajy, Asmae Fitri, et al., Computational Analysis of Triazolone-Based Dyes in DSSCs: Exploring Acceptor Terminal for Enhanced Photovoltaic Performance, J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04231-z

20136 Yinjie Chen, Yating Ji, Xiaoyan Li, et al., Thermally enhanced condensation and hydrophilicity-blocking strategy for textile-based fog harvesting, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725023472

20137 Takuji Mitani, Yuto Konya, Takehiro Kihara, et al., A Triptycene-Based Cage Host for Aromatic Hydrocarbon Guests, Asian J. Org. Chem. (2025) https://doi.org/10.1002/ajoc.202500196

20138 Charlotte Titeca, Garrette Pauley Paran, Frank De Proft, Thomas-Christian Jagau, A combined density functional and coupled-cluster theory study on correlation-bound anions of perfluorinated compounds, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/67d03e6181d2151a02ff6f7b

20139 Changzheng Ji, Zhaochong Shi, Yichao Zheng, et al., Vaporization enthalpy prediction of ionic liquids based on back-propagation artificial neural network, Green Chem. Eng. (2025) https://www.sciencedirect.com/science/article/pii/S2666952825000202 (Multiwfn was not properly cited!)

20140 Zixu Jiang, Pu Zhang, Huinan Che, Yanhui Ao, Co-doping and N defect synergistically boosting 2e− oxygen reduction reaction on carbon nitride for full-day degradation of nitenpyram, J. Coll. Interf. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021979725007106

20141 Hui-Feng Yan, Jin-Chang Guo, HLi4Cl4-: a planar tetracoordinate hydrogen superhalogen anion, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cp/d4cp04874a

20142 Ruiqi Qiao, Yingxing Li, Rongchao Zhu, et al., Carbonized Polymer Dots for Discrimination of 2,4,6-Trinitrotoluene and 2,4,6-Trinitrophenol, J. Hazard. Mater. (2025) https://www.sciencedirect.com/science/article/abs/pii/S030438942500860X

20143 Jin Chan Wang, Lan Hui Huang, Hai Jun Hou, et al., Structural evolution, electronic and spectral properties of bimetallic Rb2Mgn clusters based on DFT, Micro Nanostruct., 203, 208149 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2773012325000780

20144 Steve Scheiner, The competitive strengths of hydrogen and halogen bonding to haloforms and their different spectroscopic markers, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp00059a/

20145 Woosong Han, Huijeong Ryu, Changmuk Kang, Sukwon Hong, Fluorinated Biaryl N-Heterocyclic Carbene Ligand with Noncovalent Interaction for Cu-catalyzed Diastereoselective Addition Reaction, Asian J. Org. Chem. (2025) https://aces.onlinelibrary.wiley.com/doi/abs/10.1002/ajoc.202400591

20146 Mohammed Zerrouk, Elhachmia Ech-chihbi, Mohammed Er-rajy, et al., Synthesis, structural characterization, DFT computation, and anticorrosive behavior of ethylenediammonium dichloridobis(dihydrogenphosphito)cobaltate(II) on C38 steel in a 1M-HCl solution, Inorg. Chem. Commun., 176, 114329 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1387700325004459

20147 Shengrong Yan, Bingyan Zhang, Wenhao Liu, et al., Sub-stoichiometric Covalent Organic Frameworks with Boosted Photocatalytic Production of Hydrogen Peroxide via Promoting Proton-coupled Electron Transfer Kinetics, Chem. Res. Chin. Univ. (2025) https://link.springer.com/article/10.1007/s40242-025-5009-9

20148 Marija Baranac-Stojanović, (Anti)aromaticity of cyclo[2n]carbons (n = 3 – 12), Chem. Asian J. (2025) https://aces.onlinelibrary.wiley.com/doi/abs/10.1002/asia.202500295

20149 Jinghang Shen, Zhengting Zhang, Xiaokang Ke, et al., Isolable zero-valent Ditin(0) and Diplumbum(0) complexes, Nat. Commun., 16, 2588 (2025) https://www.nature.com/articles/s41467-025-57568-1

20150 Lei Jin, Yu-Jie Lv, Ting-Ting Ran, et al., Molecular structure with adsorption behavior of butynediol and its effects on cobalt electrodeposition, Mater. Today Commun., 45, 112225 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2352492825007378

20151 Jiangmei Pang, Xuhui Huang, Huining Wei, et al., Theoretical studies on the structures and properties of combretastatin A-4 and its five-membered heterocyclic structural analogs, Chem. Papers (2025) https://link.springer.com/article/10.1007/s11696-025-03959-z

20152 Jun He, Zhiwei Yang, Dongcai He, et al., Piezo-activation of peroxydisulfate by BaTiO3 for metronidazole removal in water, Environ. Eng. Res., 30, 240538 (2025) https://www.eeer.org/journal/view.php?number=1641

20153 Zeyang Ding, Bo Wu, Zonghang Liu, et al., Harnessing Photocycloreversion for Dimer Construction and Photoactivation: From Molecule to Aggregate, Aggregate, e70024 (2025) https://doi.org/10.1002/agt2.70024

20154 Yaping Liu, Chao Pan, Xianjie Li, et al., Efficient conversion of HMF to FDMC utilizing gold-based poly(ionic liquid)s with bis(trifluoromethylsulfonyl)imide anion, Chem. Eng. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925003641 (Multiwfn was not properly cited!)

20155 Zhao-Ou Gao, Xi-Ling Xu, Umar Farooq, et al., The structural resemblance between InSin − and Sin+1 (n = 3– 11): Anion photoelectron spectroscopy and density functional calculations, J. Chem. Phys. 162, 114302 (2025) https://doi.org/10.1063/5.0253378

20156 Jiaoni Pan, Jinfeng Zhao, Jiahe Chen, Theoretical investigation of dual hydrogen-bonding interactions and ESIDPT mechanism associated with halogen substituted 2,5-bis(4,5-diphenyl-1H-imidazol-2-yl)benzene-1,4-diol derivatives, J. Mol. Model. (2025) https://link.springer.com/article/10.1007/s00894-025-06343-6

20157 Murielly Fernanda Ribeiro Bihain, Ellane Jacqueline Coelho Moreira Gomes, Anna Karla dos Santos Pereira, Douglas Henrique Pereira, Theoretical study of the interaction of the potentially toxic contaminants Hg2+, CH3Hg+, CH3CH2Hg+, and C6H5Hg+ with a B3O3 monolayer matrix, J. Mol. Model. (2025) https://link.springer.com/article/10.1007/s00894-025-06339-2

20158 Anjali Sharma, Mridula Guin, Computational study of nitrogen-rich hexaazaadamantane cage compounds as potential energetic materials, J. Mol. Model. (2025) https://link.springer.com/article/10.1007/s00894-025-06344-5

20159 Muqadas, Alam Shabbir, Mohammed A. Assiri, et al., A multichannel fluorescent sensor for solid and vapor phase detection of 4-nitroaniline and salicylaldehyde with latent fingerprint and an invisible ink analysis: Extensive experimental and DFT studies, J. Mol. Liq., 427, 127399 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225005665

20160 Jakkapan Sirijaraensre, Exploring the Catalytic Performance of Ligand-Functionalized Cu-BTC Paddlewheels in Carboxylative Cyclization of Propargyl Alcohol with CO2: DFT and SISSO Insights, J. Mol. Graph. Model. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1093326325000828

20161 Xinyan Zou, Wenting Xiao, Xiang Zhou, et al., An insight into porphyrin carbamate derivatives and a Cu(II) metalloporphyrin as G-quadruplex binder: Synthesis, single crystal characterization, binding ability and anti-tumor potential, J. Inorg. Biochem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0162013425000819

20162 A. P. Fedonin, S. V. Kartashov, R. R. Fayzullin, Fermi Hole Behavior in O–H···O and N–H···S Hydrogen Bonds: Equilibrium Points in the Electrostatic and Total Static Force Fields and the Electron Density Gradient as Reference Positions for the Probe Electron, Russ. J. Gen. Chem. (2025) https://link.springer.com/article/10.1134/S107036322560136X

20163 Xinying Li, Covalency and energy properties of inter-molecular interaction between ozone and N2, CO monomers, Eur. Phys. J. Plus (2025) https://link.springer.com/article/10.1140/epjp/s13360-025-06169-4

20164 Sadia Jamal, Nadeem Raza, Muhammad Khalid, Ataualpa Albert Carmo Braga, Unveiling electronic and remarkable non-linear optical properties of boron–nitrogen carbazole-based compounds via modification of π-linker and donor units: a DFT study, RSC Adv., 15, 8262 (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ra/d5ra00864f

20165 Feng Han, Yangguang Wu, Yifan Zhao, et al., Superior sensitive graphene fiber sensor enabled by constructing multiple nanoembossments for glucose detection, Microsys. Nanoeng., 11, 48 (2025) https://www.nature.com/articles/s41378-025-00903-9

20166 Syed Bilal Ahmed, Hei Wun Kan, King-Cheong Lam, Cho-Tung Yip, Charge-induced isomerization in alkyl imine molecular motors: a reduced energy barrier approach, RSC Adv., 15, 8053 (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ra/d4ra06792d

20167 Suprapto Suprapto, Harmami Harmami, Zalina Nilam Anggraeni, et al., Molecular Interaction of Tartaric Acid and Vinyl Pyrrolidone with Silver Nanoparticle, Case studies Chem. Env. Eng. (2025) https://www.sciencedirect.com/science/article/pii/S2666016425001033

20168 Baoyu Chen, Lijun Deng, Jingjing Zhang, et al., Effect of carbon spacer number on the adsorption of scheelite targeted bifunctional flotation collectors: A DFT study, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225005823

20169 Zixian Zhu, Zhan Wu, Menglu Lu, et al., Binary additives strategy for inhibiting cation dissolution and hydrogen bond reconstruction to boost high-performance aqueous zinc-ion battery, Chem. Eng. J., 510, 161690 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725025124

20170 Fang-Lin Liu, Shu-Juan Gao, Hua-Jin Zhai, Boron-based B3Zn6− alloy cluster as a hybrid between prismatic and sandwich-like structures: Stabilization of a linear B3 chain motif using electronic transmutation, J. Chem. Phys., 162, 114304 (2025) https://pubs.aip.org/aip/jcp/article/162/11/114304/3339929

20171 Tianxiong Liu, Qiangzhong Wen, Qiang Sun, et al., Interpretable machine learning model for predicting CO2 equilibrium solubility in aqueous amine solutions, Chem. Eng. Sci., 310, 121546 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925003690

20172 Prince Trivedi, Soni Shukla, Shama Parveen, et al., A multifaceted approach to novel (E)-3-(4-bromobenzylidene)-1,8-naphthyridine-2,4(1H,3H)-dione: synthesis, biological screening, DFT and molecular docking studies, Spectrosc. Lett. (2025) https://www.tandfonline.com/doi/full/10.1080/00387010.2025.2476008 (Multiwfn was not properly cited!)

20173 Sai Shi, Jia-chen Li, Xiao-yu Zhou, et al., Transport mechanism and drug discovery of human monocarboxylate transporter 1, Acta Pharm. Sinica (2025) https://www.nature.com/articles/s41401-025-01517-7

20174 Tomislav Roˇzi´ca, Yuxuan Houa, Lea K. Northcote, et al., Tutorial Review on Modeling Nonstatistical Reactivity: an Example of Light and Heat in the Garratt–Braverman/[1,5]-H Shift of Ene-diallenes, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/67d41d696dde43c908c5c276

20175 Rida Khalid, Tayyeba Javid, Aqsa Pervaiz, et al., AIEE-driven highly sensitive fluorescent probe for Fe3+ sensing in aqueous and solid phases: application in interference-free biological media, RSC Adv., 15, 8456 (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ra/d4ra07824a

20176 Wan Soo Kim, So Jeong Park, Hyun Kyu Lee, et al., Novel Perylene Dye–TiO2 Hybrid materials: A Computational and Experimental Insight into Improving Color Filter Materials in Next-Gen Displays, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/pii/S0022286025007471

20177 Yu Tan, Yushi Wang, Heng Wang, et al., Electron/hole pinning effect, localization, and dielectric properties in (Nb, Cu) co-doped SnO2 ceramics, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cp/d5cp00640f

20178 Souha Fatma Zohra Soukehal, Djamel Bouchouk, Tahar Abbaz, Didier Villemin, Computational Exploitation of Verbenone Encapsulation by β–Cyclodextrin: Revealing Structure, Energies, and Non-covalent Interactions., J. Soluation Chem. (2025) https://link.springer.com/article/10.1007/s10953-025-01436-5

20179 Iqra Shafiq, Gang Wu, Misbah Azhar, et al., Engineering of extended peripheral acceptor moieties into imide pyrrole based materials for promising photovoltaic properties: A quantum chemical approach, Mater. Sci. Semicond. Proc., 192, 109477 (2025) https://www.sciencedirect.com/science/article/pii/S1369800125002148

20180 Lingfang Tang, Daixi Zhou, Qinqin Chen, Mingshan Zhu, et al., Fe-doped g-C3N4 activated peroxymonosulfate to effectively remove tetracycline in water, Surf. Interf. (2025) https://www.sciencedirect.com/science/article/pii/S2468023025005280

20181 Tarun Yadav, Anil Kumar Vishwkarma, Ehsan Shakerzadeh, et al., Theoretical investigation on sensing of the Epinephrine neurotransmitter by doped C60 fullerenes, Coll. Surf. A (2025) https://www.sciencedirect.com/science/article/pii/S0927775725005515 (Multiwfn was not properly cited!)

20182 Yuan Xu, Unraveling cation–cation “attraction” in argentophilic interaction in 2,2′-bipydine coordinated silver complex, J. Chem. Phys., 162, 114307 (2025) https://pubs.aip.org/aip/jcp/article/162/11/114307/3340063

20183 Yuqiao Jiang, Xinyu Yuan, Peiru Wang, et al., Dihydroxy functionalized binuclear carbonate based poly(ionic liquid)s for highly efficient conversion of low-concentration CO2 into cyclic carbonate, J. Environ. Chem. Eng., 13, 116247 (2025) https://www.sciencedirect.com/science/article/pii/S2213343725009431

20184 Yewen Xiao, Feng Xiao, Wei Ji, et al., A novel multifunctional Janus membrane for on-demand oil–water separation and Cr (VI) removal highly efficient, Sep. Purif. Technol., 364, 132588 (2025) https://www.sciencedirect.com/science/article/pii/S1383586625011852

20185 Hikaru Sotome, Masahiro Higashi, Yuki Tanaka, et al., Effect of structural bending on the photophysical properties of perylene bisimide, J. Chem. Phys., 162, 114305 (2025) https://pubs.aip.org/aip/jcp/article/162/11/114305/3340057

20186 Siru He, Peide Zhu, Zhixin Liu, et al., Achieving Safe and Stable Lithium-Based Batteries via Molecular Dipole Interactions, ACS Energy Lett., 10, 1786 (2025) https://pubs.acs.org/doi/abs/10.1021/acsenergylett.5c00710 (Multiwfn was not properly cited!)

20187 Zahid Nasim Sayed, Ruipeng Shen, Jirong Liu, et al., A novel red-emitting fluorescent probe reveals the depletion of vicinal dithiol-containing proteins in acute alcoholic liver injury (AALI) mice model, Sens. Actuat. B, 435, 137639 (2025) https://www.sciencedirect.com/science/article/pii/S0925400525004149 (Multiwfn was not properly cited!)

20188 Jiyue Zhang, Xiaoyu Zhai, Xinxin Yu, et al., Exploration of interaction mechanisms and functional properties of coffee flavonoids and β-casein via multispectroscopy and molecular dynamics simulation, Food Hydrocoll. (2025) https://www.sciencedirect.com/science/article/pii/S0268005X25003194

20189 Santiago Gómez, Jhoan Londoño–Restrepo, Albeiro Restrepo, The puzzling structure and bonding of the methanol radical cation, J. Chem. Phys., 162, 114306 (2025) https://pubs.aip.org/aip/jcp/article/162/11/114306/3340051

20190 Qing Hao, Tiantian Feng, Chenglong Song, et al., Linkage-regulated covalent organic framework for low voltage near-infrared electrochromism and concealed information display, Sci. China Chem. (2025) https://link.springer.com/article/10.1007/s11426-025-2576-8

20191 Jiakai Kuang, Shaopeng Fu, Jiaqi Song, et al., PDINN as an Efficient and Environmentally Friendly Corrosion Inhibitor for Mild Steel in HCl: A Comprehensive Investigation, Coatings, 15, 352 (2025) https://doi.org/10.3390/coatings15030352

20192 Satter Rohman, Parishna Dutta, Rahul Kar, et al., Range-Separated Density Functionals in Predicting Correct Excitation Energies in Gas and Solvent Continuum: A Benchmark Investigation on a Large Set of Molecules, Int. J. Quantum Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.70030

20193 Shuxia Li, Jianjian Huang, Haokun Xiao, et al., Experimental investigation and simulations of the microstructure and actuation performance of PVC gels with varying plasticizers, J. Mater. Sci. (2025) https://link.springer.com/article/10.1007/s10853-025-10790-0

20194 Geoffrey R. Weal, Maryam Nurhuda, Justin M. Hodgkiss, et al., Graph neural networks to predict atomic transition charges and exciton couplings in organic semiconductors, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/67cfb827fa469535b9d2f4be

20195 Dihao Bai, Haixia He, Ziheng Wang, et al., Peracetic acid activation by oxygen vacancy-enriched LaCoO3 perovskite for expediting naproxen degradation: Structural properties and activation mechanism, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625012201

20196 Jin Yang, Qi Li, Meilin Guo, et al., Unveiling the ESIPT Luminescence Mechanism of 4′-N,N-Diethylamino-3-Hydroxyflavone in Ionic Liquid: A Computational Study, Molecules, 30, 1381 (2025) https://doi.org/10.3390/molecules30061381

20197 Nan Lu, Chengxia Miao, Theoretical Investigation on Mn(I)-Catalyzed Direct Addition of C(Sp3)−H Bond of 8-Methylquinoline to Aryl Isocyanate Leading to Α-Quinolinyl Amide, SciBase Epidemiology and Public Health (2025) https://scibasejournals.org/epidemiology-and-public-health/1028.html

20198 Khidhair Jasim Mohammed, Maryam Hussein abdulameer, Dharmesh Sur, et al., Evaluating the sensitivity and selectivity of carbon nitride monolayer toward acetylene and ethylene explosive gases, Mater. Chem. Phys. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0254058425004201 (Multiwfn was not properly cited!)

20199 Zhaoming Liu, Yongzhi Fu, Shulin Gao, et al., Effects of hydrogen bond acceptor with benzyl group in deep eutectic solvents on pretreatment performance of bamboo residue, Renewable Energy (2025) https://www.sciencedirect.com/science/article/abs/pii/S0960148125005531

20200 Fangjun Chen, Wenqiong Xiang, Guangliang Qiang, Tanshinone IIA affects the proliferation of A549/Tax by affecting the expression of MMP7 through the PI3K-AKT-mTOR signaling pathway, Discover Oncology (2025) https://link.springer.com/article/10.1007/s12672-025-02152-8 (Multiwfn was not properly cited!)

20201 Yuzhong Wang, John C. Johnson, Kayla G. Palmer, et al., Amidinate- and Dithiolene-Based Silicon Complexes, Organometallics (2025) https://pubs.acs.org/doi/full/10.1021/acs.organomet.5c00038

20202 Yun Wang, Rongkun Zhou, Zilong Zheng, et al., Impact of the Torsion Angle in Y6-Backbone Acceptors on the Open-Circuit Voltage in Organic Solar Cells, . Phys. Chem. Lett., 16, 3157 (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5c00501

20203 Anshul Sharma, Hira Karim, Manjeet Kaur, et al., Phytochemical Evaluation and Biosynthesis of Ocimumtenuiflorum based Iron nanoclusters: An Integrated Experimental and DFT approach, Results Surf. Interf. (2025) https://www.sciencedirect.com/science/article/pii/S2666845925000819

20204 Jing Luo, Xiaomeng Wang, Qiao Fu, et al., Design and interaction mechanism of novel SIRT1 inhibitors for the treatment of hepatocellular carcinoma, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d4nj04822a/ (Multiwfn was not properly cited!)

20205 Zhao-Hua Wang, Gui-Xiang Huang, Ying-Jie Zhang, et al., Molecular Descriptor for Catalytic Direct Oxidative Transfer Process Based on Thermodynamic State Changes during Reactions, Environ. Sci. Technol. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c13406

20206 Jia Shi, Yuying Li, Sen Yin, et al., A strategy for maintaining high CPL activity of lanthanide complexes in films through alkyl-alkyl interactions, J. Rare Earths (2025) https://www.sciencedirect.com/science/article/abs/pii/S100207212500105X (Multiwfn was not properly cited!)

20207 Gomaa Abdel-Maksoud, Asmaa M. Fahim, Rokaya A. Sobh, Preliminary evaluation of green terpolymer of nano poly (methyl methacrylate/dimethylaminoethyl methacrylate/acrylamide) for the consolidation of bone artifacts, J. Cultural Heritage, 73, 139 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1296207425000457

20208 Zhuoer Cai, Yinan Zhang, Xiu-Ni Hua, et al., Ferroelectricity in perovskite realized by switchable skewed conformation, Inorg. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/qi/d5qi00325c

20209 Daiyuan Zhong, Keliang Wang, Manhui Wei, et al., Enhanced Low-Temperature performance of flexible Zinc-Air batteries via High-Concentration ZnCl2 and lignin modified polyacrylamide hydrogels, Chem. Eng. J., 510, 161596 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725024180

20210 Yi-Ming Di, Yu-Ping Song, Shu-Quan Zhang, Mei-Jin Lin, Anion–π(–π) Interactions in Donor–Acceptor Hybrid Materials to Control Photochromism and Room-Temperature Phosphorescence, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c05562

20211 Yu Kang, Yuan Zheng, Zi-Yi Zhang, et al., Carbon NMR Titration Could Be More Informative for In-Situ Lanthanide Coordination Chemistry Investigation, Anal. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.4c05946

20212 Rodolfo Moreno-Fuquen, Juan F. Avellaneda-Tamayo, Kevin Arango-Daraviña, et al., A novel imatinib analogue inhibitor of chronic myeloid leukaemia: design, synthesis and characterization— explanation of its folded conformation, R. Soc. Open Sci., 12, 241654 (2025) https://doi.org/10.1098/rsos.241654

20213 ZEMOURI Abd Errahmane, Green synthesis and physicochemical characterization of magnetic nanomaterials. Environmental treatment applications for adsorption of organic pollutants in aqueous media, Dissertation of UNIVERSITÉ FERHAT ABBAS - SETIF1 FACULTÉ DE TECHNOLOGIE (2025) https://repositorio.usp.br/directbitstream/d084f76e-1596-4437-b040-f0f55e275a60/3237287.pdf

20214 Qingyun Peng, Yuxiu Ye, Qinlin Cao, et al., Prenylated xanthones from the coral-derived fungus Aspergillus stellatus SCSIO41406 and their antibacterial activities, Nat. Prod. Res. (2025) https://www.tandfonline.com/doi/abs/10.1080/14786419.2025.2480663

20215 Yuxi Guo, Wei Wang, Ke Guo, et al., A bipolar-redox tetraalkynylporphyrin macrocycle positive electrode with 12-electrons-transfer for high-energy aluminum-organic batteries, Nat. Commun., 16, 2794 (2025) https://www.nature.com/articles/s41467-025-58126-5

20216 Hao Wang, Xintong Zhang, Zhencai Zhang, et al., Quantum-Chemically Guided Insights on Ionic Liquid Catalysts for Biobased Polycarbonate Synthesis─Mechanistic Exploration and Cation-Functionalized Optimization, ACS Sustainable Chem. Eng. (2025) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.4c10922

20217 S. Kumaran, S. Sakthivel, R. Rajesh, Saleem Javed, V. Vetrivelan, Quantum chemical computational insights into interaction of Gold (III) complex nanoparticles with piperazine derivative compound - prediction of biological sensing activities, J. Ind. Chem. Soc. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0019452225001062

20218 Oumayma Abdessadak, Mohammed Aziz Ajana, Tahar Lakhlifi, Mohammed Bouachrine, Regio- and Diastereoselectivity of 1,3-dipolar Cycloaddition Reaction Between Sugar-Derived Nitrile Oxides and trans-Ethylcinnamate: DFT and QTAIM Analysis, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202500071

20219 Qiang Huang, Xiaoyan Gan, Linfei Yang, et al., Effect of Halogen Substitution in Spacer Cations on Two-Dimensional Ruddlesden-Popper Perovskites, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp00707k/

20220 Xueling Zhang, Kaiyan Zhang, Minmin Chen, et al., Tuning the photovoltaic parameters of ZnII porphyrin-based hole-transport materials by donor substitution strategy, Solar Energy, 292, 113398 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0038092X25001616

20221 Nuan Wen, Mingxue Li, Yanru Huo, et al., Homogeneous and heterogeneous reaction mechanisms of synthetic phenolic antioxidants and their environmental effects, J. Environ. Chem. Eng. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2213343725009522

20222 Mihály Purgel, Malek Sadatsharifi, Complexation of PFAS derivatives by scorpiand type ligands: Determination of the stability constants by DFT method, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225005914

20223 Chao Xu, Zihang Qiao, Jiarong Niu, et al., Study on a novel dye with multi-stimulus response based on spiropyran, Dyes Pigments (2025) https://www.sciencedirect.com/science/article/abs/pii/S0143720825001457 (Multiwfn was not properly cited!)

20224 Neha Kumari, Daljeet Singh, Archana Akaram Yadav, et al., Synthesis, X-ray Structure, DFT, Hirshfeld Surface, QTAIM/RDG and Molecular Docking Analysis of 3-methyl-4-nitro-1,1-biphenyl (3-MNB), J. Chem. Crystallography (2025) https://link.springer.com/article/10.1007/s10870-025-01043-8

20225 Singaravel Nathiya, Murugesan Panneerselvam, Luciano T. Costa, A theoretical investigation of heavy atom and oxidation effects in MR-TADF emitters for OLEDs: a combined DFT, double hybrid DFT, CCSD, and QM/MM approaches, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp00033e/

20226 Raffaella Rescigno, Francesco Ferdinando Summa, Guglielmo Monaco, et al., Solar light-driven degradation of thiacloprid by polymer composites based on P-doped TiO2 as photoactive phase: Theoretical and experimental assessment of the reaction mechanism and degradation pathway, J. Environ. Chem. Eng., 13, 116255 (2025) https://www.sciencedirect.com/science/article/pii/S2213343725009510

20227 Matthew C. Risi, Graham C. Saunders, The first organometallic complex bearing a diacylthiourea ligand, J. Organomet. Chem. (2025) https://www.sciencedirect.com/science/article/pii/S0022328X25001305

20228 Wing Chun Chan, Zhenyang Lin, Understanding the Reaction Mechanism of anti-Addition of (NHC)Au(I)-H and (NHC)Au(I)-F across Alkyne, Org. Chem. Front. (2025) https://doi.org/10.1039/d5qo00432b

20229 LingLing Lv, ZiYe Ning, YanYing Zhang, et al., Unraveling the Mechanism of Circularly Polarized Thermally Activated Delayed Fluorescence (CP-TADF) in Chiral Two-Coordinated Cu(I) Emitters: A Comprehensive Theoretical Exploration, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c05316

20230 Hana Al-Rafai, Khaled D. Khalil, Ali H. Bashal, et al., Revolutionizing dielectric and electrical properties of carboxymethylcellulose/ZnO nanocomposites: A detailed exploration of experimental findings and computational insights for advanced material engineering, Int. J. Biol. Macromol. (2025) https://www.sciencedirect.com/science/article/pii/S0141813025029587 (Multiwfn was not properly cited!)

20231 Xianfeng Wang, Feng Yang, Jianshuo Cheng, et al., The effective combination of tetrazoles, 1,2,4-triazole and dinitromethyl: A sensible strategy for energy and stability balance, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S002228602500794X

20232 Xiaoqian Zhang, Leyi Lin, Haonan Zhou, et al., A dual-dynamic crosslinking network enabled strong, flexible, self-healing, and biodegradable chitosan fiber paper/vitrimer composites for plastic substitution, Carbohyd. Polym. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0144861725003042

20233 Yuanjin Chen, Yaqi Zhao, Xianghui Shi, et al., Cyclo-tetramerization of isocyanides promoted by cyclopentadienyl chromium complexes, Chin. Chem. Lett. (2025) https://www.sciencedirect.com/science/article/abs/pii/S100184172500316X

20234 Mohamed Jamal Saadh, Ammar Kadhim Wabdan, Mahmood Jasem Jawad, Mahmoud Mirzaei, Fabricating a Zn-doped Nanocone Scaffold as a Potential Carrier for the Drug Delivery of Propylthiouracil, Results Surf. Interf. (2025) https://www.sciencedirect.com/science/article/pii/S2666845925000881

20235 Qiuhao Yi, Siyang Ye, Haiming Wu, et al., Gas-phase synthesis and soft-landing deposition of imidazole clusters with narrowband emission, Sci. China Chem. (2025) https://link.springer.com/article/10.1007/s11426-024-2544-y

20236 Jiangkai Huo, Jia Wei, Jiamei Li, et al, Boron amplifies the cation vacancy effect to enhance multi-pathway degradation of organic pollutants, Appl. Catal. B, 371, 125278 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0926337325002619

20237 Fang Guang Kuang, Shu Ying Kang, Chuan Tao Yang, et al., Geometries, electronic, and bonding properties of AgMgn (n = 2–11) clusters: A PSO prediction and DFT investigation, Comput. Mater. Sci., 253, 113850 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927025625001934

20238 Reza Ghiasi, Mohammad Nikbakht, Understanding of the behavior of Al8P8 double-nanoring for detecting alkenes and alkynes: a DFT insight, Phos. Sulfur Silicon Relat. Elements (2025) https://www.tandfonline.com/doi/abs/10.1080/10426507.2025.2479770

20239 Shakti S. Ray, Trupti R. Das, Abhinav Kumar, Ravi Trivedi, Exploring Transition Metal Functionalized Naphthalene as a Novel Ammonia Sensor: A DFT perspective, Phys. B (2025) https://www.sciencedirect.com/science/article/abs/pii/S0921452625002686

20240 G¨okhan Sevinç, Elif Akhüseyin Yıldız, Zeliha Pınar Tas¸kıran, Ahmet Karatay, Synthesis and photophysical properties of π-extended carboxyl BODIPYs: An experimental and theoretical study, Dyes Pigments, 239, 112776 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0143720825001469

20241 John Henry Rakini Chanderasekaran, Subramanian Nithiyanantham, Spectroscopic, physico-chemical and thermodynamic investigatations on 3,6-dihydroxypyridazine – Density functional theory (DFT), Next Mater., 8, 100606 (2025) https://www.sciencedirect.com/science/article/pii/S2949822825001248

20242 Ene F. Otoh, Michael O. Odey, Osinde I. Martin， Daniel C. Agurokpon, In silico engineering of graphitic carbon nitride nanostructures through germanium mono-doping and codoping with transition metals (Ni, Pd, Pt) as sensors for diazinon organophosphorus pesticide pollutants. BMC Chem., 19, 78 (2025) https://bmcchem.biomedcentral.com/articles/10.1186/s13065-025-01436-y

20243 Hongtao Liu, Xueli Wang, Wenjie Zhang, et al., Acid-free process for selective and efficient recovery of molybdenum from spent hydrodesulfurization catalysts, J. Environ. Manag., 380, 125029 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0301479725010059

20244 Huayan Zhang, Xuecheng Zhang, He Yuan, et al., Supramolecules Applied to Energy Storage Devices: Study on the Mechanism of Cucurbituril Inhibition of the Polysulfide Shuttle Effect, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202405238

20245 Canglong Li, Hongli Qi, Jie Huang, et al., Enabling highly reversible Zn anode via an interfacial preferentially adsorbed additive containing nucleophilic groups, Microstructures 2025, 5, 2025033 (2025) http://doi.org/10.20517/microstructures.2024.114 (Multiwfn was not properly cited!)

20246 Yue-Ru Zhou, Shuang-Long Wang, Jie Fu, et al., A hydrogen bonded crosslinked biopolymer for long-term effective protection of fresh bamboo musical instrument, Prog. Org. Coating, 204, 109249 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0300944025001985

20247 Le Mi, Tao Xu, Ying-Yuan Peng, et al., Tetracationic tetraaryltetranaphtho[2,3]porphyrins for photodynamic inactivation against Staphylococcus aureus biofilm, Eur. J. Med. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S022352342500323X (Multiwfn was not properly cited!)

20248 Dario Vassetti, Giorgia Cenedese, Jonathan Honorien, et al., Ring-Opening Competes with Peroxidation in Fenchone Low-Temperature Autoignition, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c08396

20249 Wenbo Dong, Zhiying Qin, Xiangyang Liu, Longyu Li, Nitrogen-Doped Engineering in Covalent Organic Frameworks for Photocatalytic Synthesis of Hydrogen Peroxide, Chin. J. Chem. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/cjoc.70009

20250 Fen Liu, Qiang Kang, Hao Xiao, et al., Rationally designed NIR-II excitable and endoplasmic reticulum-targeted molecular phototheranostics for imaging-guided enhanced photoimmunotherapy of triple-negative breast cancer, J. Nanobiotech. (2025) https://link.springer.com/article/10.1186/s12951-025-03282-5 (Multiwfn was not properly cited!)

20251 Zhiyu Zhou, Chi Zhang, Haozhe Ma, et al., Molecular-scale insights into retention and aggregation of organophosphate esters (OPEs) with clay-organic complexes, Appl. Clay Sci., 271, 107795 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0169131725001000

20252 Long Chen, Yuanyuan Liu, Hong-Jian Deng, et al., Medium-Bandgap Acceptors for Efficient Ternary Organic Solar Cells Achieved by End-Group Engineering, Solar RRL (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/solr.202500088

20253 Gang Hu, Qiang Lu, Xiaolu Mao, et al., Enantioselective extraction of ibuprofen enantiomers using quinine-terminated tetra-arm PEGs as a recyclable chiral selector, Sust. Chem. Pharm., 45, 102009 (2025) https://www.sciencedirect.com/science/article/abs/pii/S235255412500107X

20254 Ayman M. Al-Qaaneh, Munthar Kadhim Abosaoda, Prakash Kanjariya, et al., Highly sensitive anticancer drug sensor based on Al decorated tetragonal boron nitride monolayer: its ‎sensing mechanism by density functional theory calculation, Coll. Surf. A (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725006132

20255 Jiacheng Fan, Ran Fang, Yanyun Dong, et al., Mechanistic insights and stereoselectivity in Ni(II)-catalyzed asymmetric [3 + 2]/[3 + 3] cycloaddition reactions of donor-acceptor cyclopropanes: A DFT study, Mol. Catal., 579, 115034 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468823125002202

20256 Yong Han, Huiqing Yang, Qingrui Zhang, Tifeng Jiao, Enhancement of sulfate radical degrading phenol in water by an external electric field: A study by DFT calculations, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cp/d4cp04800h (Multiwfn was not properly cited!)

20257 Jian-Qiao Xu, Rui-Ning Li, Shi-Lu Chen, Theoretcial Investigation on Reaction Mechanism of Binuclear Nickel Guanidine Hydrolase, ChemCatChem (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cctc.202500046

20258 Jiaxuan Wang, Danni Wang, Jing Lv, et al., All Organic Bulk Heterojunction Antibacterial Nanoparticles Prepared by Conjugated Donor Polymer and ITIC Acceptor, Macromol. Chem. Phys. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/macp.202400504

20259 Lu Wang, Jing-Jing Guo, Peng-Bo Liu, et al., Structural, electronic, and magnetic properties of M12C80 clusters (M = Mo, W): A new class of magnetic fullerene-like materials, Comput. Mater. Sci., 253, 113848 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927025625001910

20260 Raoping Zhao, Yu Sheng, Haiyan Yang, et al., Tailored bamboo fractionation with ternary deep eutectic solvent system to maximize biorefinery toward enzymatic saccharification and lignin recovery, Int. J. Biol. Macromol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141813025029137

20261 Haoli Yu, Yuesong Wang, Yan Chen, et al., Liposomal structure tuned J-aggregated ICG as enhanced NIR-II imaging nanoprobe, Mater. Design (2025) https://www.sciencedirect.com/science/article/pii/S0264127525002953 (Multiwfn was not properly cited!)

20262 F. Rehman, M. Sajid, H. S. Batool, K. Ali, et al., Developing small molecule-based donor materials for organic solar cells: a DFT/TD-DFT insight, Ind. J. Phys. (2025) https://link.springer.com/article/10.1007/s12648-025-03575-3(Multiwfn was not properly cited!)

20263 Abdulrahman Mohabbat, István Boldog, Takin Haj Hassani Sohi, et al., Hydrogen-Bonded Ladder Motifs inNaphthalene Dicarboxamides: Influenceof Linear vs. Angular Amide Orientation, Preprints (2025) https://doi.org/10.20944/preprints202503.1721.v1(Multiwfn was not properly cited!)

20264 Yu-Jiao Dong, Bo Zhu, Zhong-Min Su, Wei Guan, Theoretical insights and predictions: Photocatalytic functionalization of C(sp3)-H bonds in methane using [W10O32]4-, J. Catal. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021951725001666

20265 Tuo-Yu Zhou, Qian Zhao, Hong-Yu Zhao, et al., Organic-phosphate hybrids with colorful persistent luminescence, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725027950

20266 Hang Liu, Xiahe Chen, Hongli Wu, et al., Cluster model study of the mechanism and origins of enantio- and chemoselectivity in non-heme iron enzyme-catalyzed C–H azidation, RSC Adv., 15, 8931 (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ra/d5ra00632e

20267 Hang Lv, Ping Hu, Chenyu Ge, et al., Double-protective strategy enabling high-efficiency production of levulinic acid from high-loading cellulose, J. Energy Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2095495625002220

20268 Mengjia Yuan, Fuyin Ma, Zhen Jiang, et al., Monitoring UV radiation Dosage based on Deuterated Luminescent Hydrogen-organic framework, Chem. Commun. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cc/d5cc00036j/(Multiwfn was not properly cited!)

20269 Tingting Jiang, Yu Wang, Lin Zhu, et al., Discarded mask-derived carbon boosting peroxymonosulfate activation for efficient photothermal synergistic degradation of sulfamethoxazole: Catalytic performance and mechanism study, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625012250(Multiwfn was not properly cited!)

20270 Shiduo Wang, Haiqiao Wei, Jiaying Pan, et al., Solubility of hydrogen in different single-component liquid fuel solvents, 427, 127448, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225006154(Multiwfn was not properly cited!)

20271 Mengxia Liu, Wenwen Sun, Le Wang, et al., A binuclear zinc complex (Zn2L) as ratiometric probe for the pyrophosphate (PPi) sensing, Anal. Methods (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ay/d5ay00028a/

20272 Wen-Shuai Dong, Meiqi Xu, Qamar-un-Nisa Tariq, et al., Tailoring Azo-Bridged Nitropyrazoles: Enhancing Energy Thresholds through Complete Functionalization, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c02896(Multiwfn was not properly cited!)

20273 Bin Wu, Ming-Peng Zhuo, Ying-Li Shi, et al., Directional self-assembly of organic semi-type core-shell microwires for programmable visible-to-near-infrared waveguiding conversion, Chem (2025) https://www.cell.com/chem/abstract/S2451-9294(25)00087-7

20274 Jiaming Mao, Yunqian Ma, Yuhui Ci, et al., Anhydrous deep eutectic solvents-based biphasic absorbents for efficient CO2 capture: Unravelling the critical role of hydrogen bond-mediated electron transfer, Chem. Eng. J., 511, 161988 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725028141

20275 Dan Zhang, Yingrui Yin, Jiashuo Yang, et al., Theoretical study on the kinetic control mechanism of ESIPT for the photocyclization of diarylethylethene derivatives, J. Lumin. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022231325001516

20276 Qian Liu, Kunchi Xie, Jie Cheng, et al., Rational screening-validation and mechanism analysis of ionic liquids for peeling cathode materials off aluminum foil from end-of-life lithium-ion batteries, Chem. Eng. J., 511, 161975 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725028013

20277 Rida Fatima, Nabeel Shahzad, Mahwish Iqbal, et al., Modeling electronic structure and charge transport properties of Tetrathienopyrrole-based hole-transporting materials: A DFT approach for enhanced photovoltaic efficiency towards efficient perovskite solar cells, Comput. Theor. Chem., 1248, 115204 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25001409

20278 Manoj Sah, Raju Chaudhary, Suresh Kumar Sahani, et al., Quantum physical analysis of caffeine and nicotine in CCL4 and DMSO solvent using density functional theory, Sci. Rep., 15, 10372 (2025) https://www.nature.com/articles/s41598-025-91211-9

20279 Zhen Lin, Ruyu Cao, Fan Nie, et al., Synergistic chemoimmunotherapy in a green framework: pH-responsive natural plant polysaccharide-based nanoparticle, Biomater. Adv. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2772950825001219

20280 Bassey E. Inah, N. Favour Azogor, Hannah Tom Akpan, et al., Exploring the adsorption properties of PTFE-decorated and metal doped covalent organic frameworks for environmental cleanup: A computational outlook, Comput. Theor. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25001380

20281 Jiao Chen, Xiaotao Zhang, Xinyong Cai, et al., Design of Donor-Acceptor Type 2D Covalent Organic Frameworks as Efficient Photocatalysts for Visible-Light-Driven Water Splitting, Adv. Fucnt. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202505453

20282 M. Sony Michael Mary, D. P. Lydia Renj, R. Racil Jeya Geetha, et al., An insight into antimicrobial activity and nonlinear optical activity of 1-acetyl-2-(3-methoxy-4-propoxyphenyl) cyclopropane by theoretical and vibrational approach, Spectrosc. Lett. (2025) https://www.tandfonline.com/doi/abs/10.1080/00387010.2025.2480253

20283 Xiheng Kang, Zi You, Yongheng Huang, et al., New Insights in the Formation Mechanism of Cellulose-Based Biochar, Small (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/smll.202410597 (Multiwfn was not properly cited!)

20284 Haimyapriya Buragohain, Ramesh C. Deka, Kaushik Talukdar, THEORETICAL INSIGHTS INTO CHALCOGEN BONDING ASSISTED ANION RECOGNITION, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/67e12654fa469535b95d4e04

20285 Zeeshana Bibi, Javed Iqbal, Ali Raza Ayub, et al., Dopant-free hole transport materials for perovskite solar cells and donor molecules for organic solar cells, Comput. Theor. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25001355

20286 Dayong Song, Qichao Yao, Exploring the molecular mechanisms of herbicide adsorption on microplastics: A quantum chemical approach, Sci. Total Environ., 974, 179173 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0048969725008083

20287 Qingquan Lin, Xi Chen, Xia Zheng, et al., Electrostatically Enhanced Surface Segregation Boosts Anti-fouling Performance of Mixed Matrix Membranes, J. Membrane Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0376738825003497

20288 Zhiqin Geng, Gang Wang, Bohan Gu, et al., Magnetically driven nanomotors for the selective extraction and highly sensitive SERS analysis of cationic dyes, Sep. Purif. Technol., 365, 132678 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625012754

20289 Adeel Mubarik, Faiza Shafiq, Xue-Hai Ju, Rational design and DFT-based study of non-fullerene acceptors for high-performance organic solar cells: End-cap and Core modifications for enhanced charge transfer, Comput. Theor. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25001458

20290 Elena O. Levina, Vladimir G. Tsirelson, Going beyond the Computational Tool: Fermi Potential from DFT as an Electron (De)Localization Descriptor for Correlated Wave Functions, J. Chem. Theory Comput. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.4c01745

20291 Huiyan Chuan, Bingyan Li, Zhaomin Wang, et al., Visualization of MC-LR in lakes using near-infrared technology, Water Res. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0043135425004713

20292 Tugba Haciefendioglu, Erol Yildirim, The Role of Donor Units in Band Gap Engineering of Donor–Acceptor Conjugated Polymers, J. Mol. Graph. Model. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1093326325000932

20293 Nadim Sharif, Hasan Huzayfa Rahaman, Rista Majumder, et al., In silico prediction, molecular docking and simulation of antiviral compounds against major proteins of Nipah virus, ResearchSquare (2025) https://www.researchsquare.com/article/rs-6263781/v1

20294 Dalila Khlaifi, Mourad Chemek, Side-Chain Manipulation in Benzo[1,2-b:5-B ‘]Dithiophene (BDT)-Based Small Molecule for High-Efficiency Organic Solar Cells, 2025 15th International Renewable Energy Congress (IREC) https://ieeexplore.ieee.org/abstract/document/10926782 (Multiwfn was not properly cited!)

20295 Qingchao Fan, Xin Jiang, Yingchao Zhang, et al., 3D Printable Supramolecular Viologen-Cationic Polyurethane Ionotronics for Multimodal Sensing and Displays, Small (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202412798

20296 Gonggen Tang, Kang Peng, Yahua Liu, et al., Propylene-Bridged Associative Bis(bipyridinium) Electrolytes for Long-Lifetime Aqueous Organic Redox Flow Batteries, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202501458

20297 Bai-He Chen, Hao-Ze Deng, Rui Han, et al., Thin-film composite membrane improved by modified structure rearrangement process (mSRP) for rapidly aqueous and solvents separation, J. Membrane Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0376738825003606

20298 Shigao Shen, Hongye Cheng, Rational selection and evaluation of ionic liquid as extractant for efficient separation of hexane and methyl ethyl ketone azeotrope, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625012961

20299 Wanjun Zhao, Huimin Xu, Ying Ren, et al., Theoretical studies on the mechanism of Rh-catalyzed [(3+2+2)] cycloisomerization reactions of dienophile-substituted alkylidenecyclopropanes, Mol. Catal., 579, 115055 (2025) https://www.sciencedirect.com/science/article/abs/pii/S246882312500241X

20300 Maher Ali Rusho, Muna Mohammed Yaseen, Anjan Kumar, et al., The adsorption and sensor properties of NH3 and H2S on the C3N3 sheet by DFT and NCI analysis, Phys. B (2025) https://www.sciencedirect.com/science/article/abs/pii/S0921452625002923 (Multiwfn was not properly cited!)

20301 Karmegam Dhanabalan, Pham Tan Thong, M. Prakash, Ho Young Jung, Graphitic carbon nitride/carbon coating on negative plate extends lead-acid batteries cycle life, J. Power Sources, 641, 236861 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0378775325006974 (Multiwfn was not properly cited!)

20302 Atreyee Majumdar, Surajit Das, Raghunathan Ramakrishnan, Unlocking Inverted Singlet-Triplet Gap in Alternant Hydrocarbons with Heteroatoms, Arxiv (2025) https://arxiv.org/pdf/2503.20369

20303 Zhiyuan Yang, Xinwen Gai, Chuanqiang Fan, et al., Physical Mechanisms of Linear and Nonlinear Spectra of All-Benzene Catenane and Trefoil Knots Based on the First Principle, Int. J. Quantum Chem. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.70033

20304 Mengfan Yin, Jiaxin Cui, Han Liu, et al., Liquid-liquid extraction and separation mechanism of aromatics and alkanes by ionic liquids, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625012651

20305 Liangyu Zheng, Weidan Na, Fan Gao, Chang-Jin Ou, Boosting Fluorescence Efficiency of NIR-II Dyes for Multifunctional Fluorescence Imaging via Hydrogen Bonding, Mater. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/qm/d5qm00060b (Multiwfn was not properly cited!)

20306 Danyang Dou, Chao Wei, Bingbing Zhang, et al., Ultra-high Optical Anisotropy with UV Transmission Achieved by Rational Arrangement of Extended π-Conjugated Groups, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202504761

20307 Yuzhu Liu, Zuoao Wu, Pengbo Zhang, et al., Artificial α-amino acid based on cysteine grafted natural aloe-emodin for aqueous organic redox flow batteries, Nat. Commun., 16, 2965 (2025) https://www.nature.com/articles/s41467-025-58165-y (Multiwfn was not properly cited!)

20308 Walid Taouali, Kamel Alimi, Exploring the Impact of Heavy Atom Substitutions (Se, Te) on the CB16-Based Non- Fullerene Acceptor for High-Performance Organic Solar Cells: DFT and TD-DFT Study, J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04268-0

20309 Qin Cao, Yan Wang, Xuwu Xiang, et al., Self-aggregation of the Interfacial Passivation Layer from Ionic Additive-Stabilized PbI2 Film for High-Performance Perovskite Solar Cells, ACS Sustainable Chem. Eng. (2025) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.5c00006 (Multiwfn was not properly cited!)

20310 Chunhe Jiang, Kejiang Li, Jianliang Zhang, Yan Ma, Green steel at atomistic scale: Ab initio simulation of surface reduction mechanism of Wüstite (FeO) by hydrogen, Appl. Surf. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0169433225007457

20311 Chunyan Zhang, Zichen Ning, Zhuoshan Gong, et al., Uncovering the Molecular Stacking Patterns and Tuning Fluorescence Properties of Organic Molecular Crystals through Cocrystallization, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.4c01695 (Multiwfn was not properly cited!)

20312 Shu-Xin Cui, Yu-Ling Mao, Jia Yu, et al., A Novel Naphthalene Diimide Cobalt Coordination Polymer: Synthesis, Photo/ Electric/ Dehydration Discoloration, Amine Sensing, Magnetism, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj00024f/ (Multiwfn was not properly cited!)

20313 L. P. Oznobikhina, N. N. Chipanina, V. V. Astakhova, et al., Bromosulfonamidation of divinylsilanes: a theoretical analysis of the reaction mechanism and the supramolecular structure of reaction products, Russ. Chem. Bulletin, 74, 26 (2025) https://link.springer.com/article/10.1007/s11172-025-4495-8

20314 Qingxiu He, Xiuting Chen, Yu Gong, SUF4: A Terminal Monosulfido Complex of Uranium(VI) with a Linear SUF Moiety, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c05157

20315 Wenjuan Jiang, Cheng Peng, Haokun Jiang, et al., Ion-migration-induced dual interface dipoles for high-performance perovskite solar cells, Matter (2025) https://www.cell.com/matter/abstract/S2590-2385(25)00128-6

20316 Xintuo Chen, Wencong Chen, Yu Zhou, et al., Investigation of reaction pathways and kinetics in the gas–phase noncatalytic oxidation of hexafluoropropylene, Chin. J. Chem. Eng. (2025) https://www.sciencedirect.com/science/article/pii/S1004954125001326

20317 Zhiping Xu, Xiangze Meng, Ying Liu, Rui Yang, et al., Accelerated photodegradation of PMMA films: Synergistic effect of mixed solvents, J. Anal. Appl. Pyrol. (2025) https://www.sciencedirect.com/science/article/pii/S0165237025001597

20318 Yan Li, Jing Li, Yun-Yun Li, et al., Design and synthesis of molecules binding to uric acid guided by non-covalent interaction analyses for the treatment of hyperuricemia and gout, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/pii/S0022286025008890

20319 Wei Xu, Peili Li, Yin Huang, Arene Insertion into the M–Cl Bond vs Addition-like Behavior of Arene and M–Cl Bond (M = Cu/Fe): A DFT Investigation of the Cu/Fe SET Mechanism of Arene sp2 C–H Chlorination, Organometallics (2025) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.4c00489

20320 Jia Xu, Hongjian Ji, Guozhe Zhang, et al., Virtual screening and experimental validation of luteolin cocrystals for enhanced solubility, J. Mol. Struct., 1337, 142207 (2025) https://www.sciencedirect.com/science/article/pii/S0022286025008919

20321 Suhyun Park, Ena Yun, Jong-Won Song, Hohjai Lee, Comprehensive Insights into Exciplex Behavior in Nonpolar Media: Revisiting Weller’s Framework with Molecular Conformation, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c01445

20322 Guanzhi Wu, Qingxue Li, Jing-Lin Chen, Wenkai Zhang, et al., Effect of Back Skeleton Ligand on Ultrafast Excited-state Dynamics of Cu(I) Cyano Substituted Bipyridine Complexes, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d4cp03464c/

20323 Muhammad Nawaz Tahir, Muhammad Ashfaq, Muhammad Usman Khan, et al., Experimental and Theoretical Studies of Transition Metal Coordination Crystals With Tetramethylethylenediamine and Aromatic Carboxylic Acids, Appl. Organomet. Chem. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/aoc.70127

20324 Jia-hui Yu, Shao-rong Zhang, Yue Du, et al., Impact of cyclolinopeptide (linusorb) on oxidative stability of hot-pressed flaxseed oil and their interaction with phospholipid, Food Chem. (2025) https://www.sciencedirect.com/science/article/pii/S0308814625013615

20325 Lei Li, Xinyu Ye, Huaixi Liu, et al., Multistep Continuous Heterogeneous Synthesis of C.I. Reactive Red 195 and Safety Evaluation of the Continuous Diazotization Process, Org. Process Res. Dev. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.oprd.5c00055

20326 Ling He, Youxiang Feng, Jingxiang Yu, et al., Hg0 removal performance and mechanism of Cu-BTC/FeCu-BC composite adsorbent, J. China Coal Soc. (2025) https://www.mtxb.com.cn/en/article/pdf/preview/10.13225/j.cnki.jccs.2024.0227.pdf (Multiwfn was not properly cited!)

20327 Xiangzhao Ma, Huan Li, Ying LiX, et al., Potential Antidiabetic Activity of Nordihydroguaiaretic Acid: An Insight into Its Inhibitory Mechanisms on Carbohydrate-Hydrolyzing Enzymes, the Binding Behaviors with Enzymes, and In Vivo Antihyperglycemic Effect, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c11307 (Multiwfn was not properly cited!)

20328 Jian-Cheng Song, Xin-Yu Tong, Jing-Jing Guo, et al., Alternating Donor–Acceptor Thienoacenes Featuring Up to 23 Linearly Fused Rings, Org. Lett. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.5c00928

20329 Ao Gao, Le Zhang, Yufu Deng, et al., Investigation of excited-state intramolecular proton transfer (ESIPT) properties in dye compounds with 2-(2′-hydroxybenzofuran)benzoxazole (HBBO) core structure, J. Chin. Chem. Soc. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/jccs.70010 (Multiwfn was not properly cited!)

20330 S. Chandrasekhar, B. S. Prathibha, S. Bindu, et al., Synthesis, Computational, DFT Calculations, Photophysical and Docking Studies of Novel Fluorescent Pyrimidine-Chlorothymol Hybrid as Potent Antimicrobial Agent, J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04274-2

20331 Yang-Yang Fu, Kun Hu, Song-Yu Hou, et al., 8,14-seco-ent-Kaurane Diterpenoids from Isodon glutinosus: Enol-Enol Tautomerism and Antitumor Activity, Org. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qo/d5qo00356c/

20332 Daiki Shikichi, Takumi Ehara, Mao Komura, Impact of iodine-substitution on the symmetry and room-temperature phosphorescence behavior of thienyl diketone skeleton, J. Chem. Phys., 162, 121101 (2025) https://pubs.aip.org/aip/jcp/article/162/12/121101/3341060

20333 Subhra Das, Swapan Sinha, Deepannita Roy, et al., Si(IV) cationic superalkalis: [SiCl3(LR3)2], Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02492-9

20334 Xiaofei Shi, Jinshuai Song, Donghui Wei, An analysis method including orbital overlap directions for predicting π electron properties and reactivity vectors, Nat. Commun., 16, 3013 (2025) https://www.nature.com/articles/s41467-025-58281-9

20335 Shangbiao Feng, Bibo Li, Yunlu Li, et al., The strategy for regulating stabilities of 1,2,3-trizole based energetic materials through the regioisomers, J. Mol. Struct., 1337, 142221 (2025) https://www.sciencedirect.com/science/article/pii/S0022286025009056 (Multiwfn was not properly cited!)

20336 Zichen Liu, Xiaomeng Lv, Erlong Liu, et al., Quantum chemical calculation of the interaction between unsymmetrical dimethylhydrazine and water molecules, Chem. Phys. Lett. (2025) https://www.sciencedirect.com/science/article/pii/S0009261425001988

20337 Mekha Susan Rajan, Renjith Thomas, Surface enhanced Raman spectroscopic sensing of the herbicide alachlor using Au16 nanocluster, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/pii/S138614252500438X

20338 T.N. Lohith, S. Sanjeeva, S. Neetha, et al., Organic fluorine (C–F⋯F–C) mediated intermolecular interactions in (E)-3-(2,6-difluorophenyl)-1-(4-nitrophenyl)prop-2-en-1-one: An intuition from an experimental and computational studies, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/pii/S0022286025008646

20339 Zhilong Wang, Nahed H. Teleb, Mahmoud A.S. Sakr, et al., Enhanced CO2 reduction on transition metal-doped AlN and GaN quantum dots: A DFT study, Chem. Phys., 595, 112723 (2025) https://doi.org/10.1016/j.chemphys.2025.112723

20340 E Toumi, N Elleuch, S Shova, et al., Investigation of Vibrational, Hirshfeld Surface and Optical Properties of a New Semi-conductor Hybrid Based on Bi (III) and 2-Methylimidazole, J. Mol. Struct. (2025) https://doi.org/10.1016/j.molstruc.2025.142222

20341 Kanghou Ma, Caiyue Sun, Yitao He, et al., Piezoelectricity-driven structural stabilization and electrochemical enhancement in silicon anodes: a novel force-electric coupling framework, J. Energy Chem. (2025) https://www.sciencedirect.com/science/article/pii/S2095495625002359

20342 Rajeev Jain, Bhavana R. Shivankar, Sailaja Krishnamurty, et al., Clove essential oil-supported disposable in-tip cellulose paper (DICP) device for facile extraction of anesthetic drugs from postmortem samples: A white analytical toxicology (WAT) approach, Sust. Chem. Pharm. (2025)

20343 Rajapriya R, Milind Shrinivas Dangate, Novel Benzoate Ester Acceptor Based Molecules Synthesis, Optical Properties and DFT-TDDFT Computational Study, ECS J. Solid State Sci. Technol. (2025) https://iopscience.iop.org/article/10.1149/2162-8777/adc6b9/

20344 Huiyan AnChongyu ShaoYu He, et al., Calycosin Inhibit PANoptosis and Alleviate Brain Damage: A Bioinformatics and Experimental Verification Approach, ACS Chem. Neurosci. (2025) https://pubs.acs.org/doi/abs/10.1021/acschemneuro.5c00072

20345 Dan Cao, Jun Xiang, Xi Chen, et al., Biodegradable Cellulose Acetate Nanofibrous Membranes with Self-Sustaining Electrostatic Effect for Efficient and Stable Air Purification, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.5c00794

20346 Zhesi Zhang, Hongzhou Song, Yinghui Ji, et al., MELRSNet for accelerating the exploration of novel ultrawide bandgap semiconductors, Microstructures, 5, 2025029 (2025) https://www.oaepublish.com/articles/microstructures.2024.77

20347 Huajun Zheng, Zhefei Zhao, Linlin Zhang, et al., O2-Triggered Electrochemical Generation of Acyl Chloride Promoting Cascade Reaction of Esters Synthesis, ResearchSquare (2025) https://www.researchsquare.com/article/rs-5948207/v1

20348 Yuheng Oscar Huang, Investigating Quantum Mechanical Properties in A-Few-Spin Chemical Systems, Dissertations of Northwestern University (2025) https://www.proquest.com/docview/3180740291/fulltextPDF/E3A547F4128D42C2PQ/1?sourcetype=Dissertations%20&%20Theses

20349 AI Levitskaya, OD Fominykh, AA Kalinin, et al., Theoretical estimations of dynamic first hyperpolarizability of D-π-A chromophores with fused (azinylmethylene) malononitrile macroacceptors, Comput. Theor. Chem. (2025) https://doi.org/10.1016/j.comptc.2025.115203

20350 Nana Ma, Qiongjin Wang, Die Zhao, et al., A DFT Investigation on the Mechanism of Photoinduced Radical Borylation of Alkyl Bromides: Elucidation for Base-Mediated Photoinduced SET and SN2 Processes, Org. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qo/d5qo00048c/

20351 Yongqiang Cheng, Yangfan Zhou, Hongwei Kang, et al., Vapor-liquid phase equilibrium study and computational thermodynamics of mixed inorganic salt aqueous solution, Chem. Eng. Sci. (2025) https://doi.org/10.1016/j.ces.2025.121608

20352 Mingjun Hu, Shize Ji, Mingchen Li, et al., Revealing the aging-induced chemical and microstructure evolution of asphalt via AFM-IR and quantum chemistry simulation, Fuel, 395, 135218 (2025) https://www.sciencedirect.com/science/article/pii/S0016236125009433

20353 Xinyu Jiang, Yanli Li, Yongliang Ma, et al., Inhibition mechanism of starch digestion by luteolin, eriodictyol, and their complex in vitro: Multispectral, kinetic, and theoretical calculations analysis, Int. J. Biol. Macromol. (2025) https://doi.org/10.1016/j.ijbiomac.2025.142649

20354 Ume Salma, Rabia Shakeel, Raheela Sharafat, et al., Rational Design and Theoretical Investigation of Quinoxaline-Based Small-Molecule Functional Materials for High-Performance Organic Solar Cells, Energy Technol. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/ente.202402217

20355 Maan Singh, Abhishek Mali, Madhukiran Dhondale, et al., Advancements in Computational Screening Methods for Pharmaceutical Cocrystals, in Cocryst. Pharm. Sci. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/9781394302505.ch3 (Multiwfn was not properly cited!)

20356 Semiha Bahçeli, Ebru Karakaş Sarıkaya, Ömer Dereli, Photovoltaic performance of 4-Cyano-3-fluorobenzaldehyde: spectroscopic (FT-IR, 1H and 13C-NMR, FT-Raman, and UV–vis.) and DFT studies, Res. Chem. Intermed. (2025) https://link.springer.com/article/10.1007/s11164-025-05564-x

20357 Fei Huang, Yunpeng Zhong, Mulam Qin, et al., Weakly anion-driven solvation towards stable operation of carbonate ester-based sodium metal batteries at -40◦C, Chem. Eng. J., 511, 162150 (2025) https://doi.org/10.1016/j.cej.2025.162150 (Multiwfn was not properly cited!)

20358 Zhuoning Li, Xiaoli Wang, Leilei Wang, et al., Tertiary amine-functionalized metal-organic frameworks for high adsorption of perfluoroalkyl and polyfluoroalkyl substances in environmental water samples, J. Chromat. A (2025) https://doi.org/10.1016/j.chroma.2025.465926 (Multiwfn was not properly cited!)

20359 Jabir H. Al-Fahemi, Kamal A. Soliman, Electronic analysis of 1-ethyl-3-methyl imidazolium halide adsorption on AlN nanoflakes, J. Mol. Graph. Model., 138, 109041 (2025) https://www.sciencedirect.com/science/article/pii/S1093326325001019

20360 Jamelah S. Al-Otaibi, Y. Sheena Mary, Unnati Jethawa, et al., Examining the adsorption and sensing characteristics of cytosine (CTE) on Y9N9 (Y= Al, B, Ga) nanorings using solvent effects, DFT, AIM and SERS analyses, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525004548

20361 Shuting Liu, Guorui Liu, Mingxuan Wang, et al., Radical inhibition mechanisms of ammonium sulfate on industrial organic pollutants in copper-catalyzed reactions, J. Environ. Chem. Eng., 13, 116435 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2213343725011315 (Multiwfn was not properly cited!)

20362 Jinglei Xing, Lei Yang, Tianci Ma, et al., Synthesis and properties of high heat-resistant transparent polyimides containing terphenyl skeleton, Eur. Polym. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0014305725002125

20363 You-Liang Li, Jin-Hong Han, Ying Sun, Theoretically probing the asymmetric effect of donor for all-small-molecule organic solar cells, Comput. Theor. Chem., 1248, 115214 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25001501

20364 Qingguo Zhang, Guanqing Hu, Yongde Yan, et al., Adsorption and purification in the molten salt oxidation of waste cation exchange resins: Kinetic analysis and mechanisms, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625013061

20365 Junjie Tong, Chen Dong, Miaosen Yao, et al., 22.1% Carbon-Electrode Perovskite Solar Cells by Spontaneous Passivation and Self-Assembly of Hole-Transport Bilayer, ACS Nano (2025) https://pubs.acs.org/doi/abs/10.1021/acsnano.4c16916 (Multiwfn was not properly cited!)

20366 Soma Sarkar, Uttam Paswan, Swikriti Khawas, et al., Synthesis, characterization and DFT-based electronic properties and non-covalent interactions analysis of a xanthene-based fluorescent probe: a selective Sn2+ detector, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025008713

20367 Xinyue Zhang, Dongmei Zheng, Aixiang Tian, Two Anderson-based complexes with adjustable structures for efficient and selective photocatalytic reduction of Cr(VI), J. Mol. Struct., 1337, 142237 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025009214 (Multiwfn was not properly cited!)

20368 Tom L. Petrick, Alexander Hubmann, Doris E. Braun, Caprolactam Cocrystals: Bridging Virtual Screening to Experimental Solid-State Forms and Stability, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/full/10.1021/acs.cgd.5c00156 (Multiwfn was not properly cited!)

20369 Mads Sondrup Møller, Vickie McKee, Christine J. McKenzie, Stereochemically (In)active lone pairs in Sb(iii) complexes of a soft scorpionate ligand, Dalton Trans. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/dt/d5dt00261c/

20370 Xin Lin, Hua Liang, Ke Dai, et al., An Acylhydrazone Fluorescent Sensor: Bifunctional Detection of Thorium (IV) and Vanadyl Ions over Uranyl and Lanthanide Ions, Int. J. Mol. Sci., 26, 3231 (2025) https://doi.org/10.3390/ijms26073231

20371 Sergey V. Kartashov, Robert R. R. Fayzullin, Evaluating and interpreting the exchange correlation contributions to the total static and interelectron interaction force densities, with a force-field perspective on the exchange charge density, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cp/d5cp00061k

20372 Jianglong Du, Shutong Yang, Yanqiu Chu, et al., Structure Elucidation and Discrimination of Peptides Epimers Induced by Chiral Residue by Ion Mobility Mass Spectrometry, Anal. Chim. Acta (2025) https://www.sciencedirect.com/science/article/pii/S0003267025003940

20373 Tong Hao, Qian Zhou, Jinyuan Jiang, et al., Density functional theory study on the microscopic mechanism of NO2 adsorption and reduction by potassium-doped biochar: the key role of the active sites, Biochar (2025) https://link.springer.com/article/10.1007/s42773-025-00449-z

20374 Dingkai Hu, Nuerbiya Yalikun, Dezhi Cao, et al., The hydrogen bond-driven mechanism for carbazole extraction: Experimental and theoretical analysis of alcohol-based deep eutectic solvents, J. Environ. Chem. Eng., 13, 116451 (2025) https://www.sciencedirect.com/science/article/pii/S2213343725011479

20375 Chenzhou Wang, Yangyue Wei, Mingjin Wang, et al., Deep eutectic solvent pretreatment for improving lignin properties and subsequent 4-vinylphenol production: an integrated experimental and modeling investigation, Green Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/gc/d4gc06194b/ (Multiwfn was not properly cited!)

20376 Wenjin Cao, Xue-Bin Wang, Electronic Instability and Solvation Stabilization of Oxocarbon Dianions (CnOn)2– (n = 4–6), J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c01355

20377 Xiao Kang, Jianxiao Wang, Xin Jing, et al., Benzodifuran-Based Polymer Donors for Binary All-Polymer Solar Cells with Nearly 18% Efficiency, Green Carbon (2025) https://www.sciencedirect.com/science/article/pii/S2950155525000230 (Multiwfn was not properly cited!)

20378 Li Gong, Maojun Zhou, Kun Zhang, et al., Achieving long-term stable Zn anodes via adding traces of bioenergy carrying molecules to the electrolyte, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/pii/S1385894725028736 (Multiwfn was not properly cited!)

20379 Yaxi Wang, Kaile Dou, Junliang Liu, et al., A Reversible Nitroamino-Based Switch Modulates Hydrogen-Bonding Networks in Energetic Materials, Chem. Eur. J. (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202500884

20380 Feng He, Yang Liu, Shiyi Dai, et al., Lateral flow immunochromatographic assay based on computational chemistry-assisted hapten screening for the detection of ethoxyquin in food samples, Food Chem. (2025) https://www.sciencedirect.com/science/article/pii/S0308814625013937 (Multiwfn was not properly cited!)

20381 Kai Diao, Wenlei Cao, Xia Qiu, et al., Mechanism of water molecule dissociation on transition metal cluster surfaces based on density functional theory, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/pii/S0167732225006580

20382 Parisa Taherpoor, Farzaneh Farzad, Exploring the synergistic effect of MXene@ZIF-8 hybrid composites for water treatment, Sci. Rep., 15, 11044 (2025) https://www.nature.com/articles/s41598-025-87527-1 (Multiwfn was not properly cited!)

20383 Hong-Yan Yan, Dong-Ying Zhou, Shi-Jie Ge, et al., Engineering Nitrogen/Carbonyl MR-TADF Emitters: Spiro-Lock and Tert-Butyl Synergy in Narrowband Blue Emission, Small (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/smll.202502915

20384 Yang Zhu, Peng Zhang, YuQin Chu, et al., Structure and properties of pentazole ionic salts, J. Mol. Model., 31, 126 (2025) https://link.springer.com/article/10.1007/s00894-025-06348-1

20385 Gleicy Teixeira, Erick F. Lacerda, Marcio Pozzobon Pedroso, et al., Multi-equilibrium methods for treating the inclusion of morin, quercetin, luteolin, and kaempferol flavonoids into β-cyclodextrin, J. Incl. Phenom. Macrocycl. Chem. (2025) https://link.springer.com/article/10.1007/s10847-025-01300-5

20386 X. Y. Lin, S. H. Sun, Y. T. Liu, et al., Thiophene and diaminobenzo- (1,2,5-thiadiazol)- based DAD-type near-infrared fluorescent probe for nitric oxide: A theoretical research, Front. Chem. (2023) https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2022.990979/full

20387 Covalent organic framework coating with abundant hydrogen bonding sites for efficient enrichment and sensitive detection of oxygenated polycyclic aromatic hydrocarbons in tea, Food Chem., 482, 144181 (2025) https://www.sciencedirect.com/science/article/pii/S0308814625014323

20388 Luciana Paes Gomes, Nayara Nilcia Dias Colares, Helison de Oliveira Carvalho, et al., Acute Toxicity Study and Anti-Inflammatory Effect of InjectableNanodispersion of Bixa orellana L.(Chronic In®) in Danio rerio (Zebrafish), Preprints (2025) https://doi.org/10.20944/preprints202504.0092.v1 (Multiwfn was not properly cited!)

20389 Sukesh Shill, Rabu Ranjan Changmai, Gobinda Dolai, et al., Unprecedented binding of Thioflavin T with well-ordered spherical aggregates: A false positive? Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/pii/S1386142525004718

20390 Xue Zhang, Yue Zhou, Zhaoqian Li, et al., High-performance, formaldehyde-free, multi-functional nitrocellulose adhesive in various environments, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/pii/S1385894725028906

20391 Xinyuan Sun, Dan Li, Qianqian Niu, et al., Electrochemical synthesis and photochromic properties of eight-member cyclic azobenzenes, Electrochim. Acta (2025) https://www.sciencedirect.com/science/article/pii/S0013468625005341

20392 Jiyuan Zhang, Guojun Ji, Rui Cao, et al., Density, Viscosity, and Volumetric Properties of (2-Propoxyethanol + 3-Diethylamino Propylamine) Mixed Solutions at T = 298.15–318.15 K and Atmospheric Pressure for Absorption of CO2, J. Chem. Eng. Data (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jced.4c00712

20393 Guilherme Saldanha Henkin, Simone Cristina Baggio Gnoatto, Diego Defferrari, et al., In silico study of a new class of DNA fluorescent probes: docking, molecular dynamics and quantum chemistry calculations, J. Mol. Model. (2025) https://link.springer.com/article/10.1007/s00894-025-06342-7

20394 Hong Zhu, Hui Guo, Zhi-Hui Liu, Zhao-Xu Chen, Prediction of adsorption energies of CmHnOp (m ≤ 2, n ≤ 6, p ≤ 2) on transition metals and alloys with machine learning methods, J. Chem. Phys., 162, 134705 (2025) https://pubs.aip.org/aip/jcp/article/162/13/134705/3341530

20395 Zhichao Huang, Jianwei Zhao, Lei Yang, et al., MView: A pre- and post-processing tool for quantum chemistry calculation, J. Chem. Phys., 162, 132501 (2025) https://pubs.aip.org/aip/jcp/article/162/13/132501/3341912

20396 Xi-Long Li, Zhen-Chao Long, Kai-Wen Liu, et al., Size-Selected Anion Photoelectron Spectroscopy and Density Functional Theory Calculations of Ferromagnetic Fe2Cn−/0 (n = 2–6) Clusters, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp00662g/

20397 Gui-Xin Yan, Er-Xia Chen, Jin-Xia Yang, et al., Organotin-Oxo Clusters with Enhanced π-Conjugation for Iodine Capture, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c05502

20398 Sadaf Noreen, Sajjad H. Sumrra, Hussein A.K. Kyhoiesh, et al., Deciphering structural and electronic basis of silicon carbide quantum dots for photovoltaic performance: a DFT and molecular correlational analysis, J. Mol. Graph. Model. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1093326325001007

20399 Jingming Zhou, Yongbo Wei, Yu Cheng, et al., ACQ/AIE transition of rofecoxib-based analogues via combined ring expansion and amino dimethylation strategies and their multiple stimuli-responsive fluorescent behaviors, J. Mater. Chem. C (2025) https://pubs.rsc.org/en/content/articlelanding/2025/tc/d5tc00289c/unauth

20400 Lang Yang, Jialei Ying, Zhenzhong Liu, et al., Synthesis of core/shell cobalt-doped rutile TiO2 nanorods for MB degradation under visible light, RSC Adv., 15, 10144 (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ra/d4ra08773a

20401 Lin-hong Miao, Yi-fan Yang, Hui-yu Zhang, Zhong-hua Cui, Planar tetracoordinate lithium in LiLi4F4+ cluster, J. Chem. Phys. 162, 134304 (2025) https://pubs.aip.org/aip/jcp/article/162/13/134304/3341963

20402 Ekpenyong O. Okon, Gideon E. Mathias, Musa Runde, et al., Adsorption of polycyclic aromatic hydrocarbon (PAH): A computational study of naphthalene interactions with chemically functionalized nanotubes, Mater. Sci. Semicond. Proc., 194, 109533 (2025) https://www.sciencedirect.com/science/article/pii/S1369800125002707

20403 Bowen Zhang, Tianyue Qian, Ruimin Li, et al., Terminating interfacial hydrogen-bond networks via preferential coordination for stable zinc metal anode, J. Energy Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S209549562500258X (Multiwfn was not properly cited!)

20404 Iqra Shafiq, Noor Fatima, Muhammad Arshad, et al., Exploring the influence of end capped acceptor modification on photovoltaic properties of 1,4-dihydropyridine based functionalized materials: DFT/TD-DFT study, Comput. Theor. Chem., 1248, 115218 (2025) https://www.sciencedirect.com/science/article/pii/S2210271X25001549

20405 Ameer Hassan Idan, Hayder Hamid Abbas Al-Anbari, Dheyaa Yahaia Alhameedi, Green and Eco-Friendly Synthesis of Hydrogel Biocomposites for Removal of Metal Ion from Aqueous Solution: Experimental, Quantum Chemical Parameters, and RDG, Asian Journal of Green Chemistry (2025) https://julista.sinaweb.net/article_208223.html

20406 Alexander V. Migulin, Constantine V. Milyutin, Boris V. Lichitsky, et al., Investigation of the photochemical behavior of allomaltol-containing 2-aminothiazole derivatives, Org. Biomol. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ob/d5ob00264h/ (Multiwfn was not properly cited!)

20407 Zhe Li, Fei Chen, Xiao Yang, Miao Li, Cl–/NO2– Ratio Governs Phenolic Compound Degradation Kinetics and Mechanism in SO4•– Oxidation Processes, ACS EST Engg. (2025) https://pubs.acs.org/doi/abs/10.1021/acsestengg.4c00953

20408 Leandro Benatto, Marlus Koehler, Rodrigo Capaz, Graziâni Candiotto, Near Zero Singlet-Triplet Gap Through Nonfullerene Core Modification with Phenalene Derivatives Building Blocks, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp00767d/

20409 Cheng Liu, Xiao-Cheng Zhou, Guoao Li, et al., Ligand spin immobilization in metal-organic frameworks enables high-performance chemispintronic detection of radical gas molecules, Sci. Adv., 11, eadq3554 (2025) https://www.science.org/doi/epdf/10.1126/sciadv.adq3554

20410 Chengye Song, Yan Zhao, Zonghao Liu, et al., Plasma-Generated Free Electrons Induced Perfluorooctanoic Acid Efficient Degradation at the Gas–Liquid Interface, Environ. Sci. Technol. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.est.5c02062

20411 Zobia Irshad, Muzammil Hussain, Riaz Hussain, Muhammad Adnan, Deciphering the Role of Rhodanine Flanked Non-Fullerene Acceptor Molecules for Efficient Organic Photovoltaics, Int. J. Mol. Sci., 26, 3314 (2025) https://doi.org/10.3390/ijms26073314

20412 Gui-Yuan Wu, Ling Hu, Ling Zhu, et al., FRET-Mediated Photoswitchable Catalytic Metallacage with Tunable Activity for Organic Dye Degradation, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c05231

20413 Nazir Ud Din Mir, Ujjwal Kumar, Shyam Biswas, A Zr(IV) Metal–Organic Framework for Fluorometric Detection of Pesticide Imidacloprid and Anticonvulsant Drug Carbamazepine in Environmental Water and Biological Fluids, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.5c00045

20414 Satter Rohman, Parishna Dutta, Rahul Kar, Range-Separated Density Functionals in Predicting Correct Excitation Energies in Gas and Solvent Continuum: A Benchmark Investigation on a Large Set of Molecules, Int. J. Quantum Chem. (2025) https://doi.org/10.1002/qua.70030

20415 T. A. Ibrahim, E. S. H. Khaled, R. A. Mohamed, et al., Interaction of Baclofen with Vanillin in Aqueous Acidic Medium: Kinetics, Mechanism and Computational Studies, Russ. J. Gen. Chem. (2025) https://link.springer.com/article/10.1134/S1070363224612699

20416 Yue Yuan, Zuopeng Li, Haji Akber Aisa, Targeted characterisation of bioactive prenylated flavonoids from Ficus carica L. fruits, Food Chem. (2025) https://www.sciencedirect.com/science/article/pii/S0308814625014529

20417 Min Yang, Xiaonan Wang, Hongyan Mu, et al., Tactfully regulating the ESIPT mechanism in the Cyanine-n probe molecules by electron withdrawing substitutions, J. Photochem. Photobiol. A (2025) https://www.sciencedirect.com/science/article/pii/S1010603025001650

20418 Gaojie Chen, Tao Ge, Liang Xu, et al., Mechanistic study of indium extraction by crown ether based on ion pair recognition, 13, 116490 (2025) https://www.sciencedirect.com/science/article/pii/S2213343725011868

20419 Experimental and Theoretical Studies on a New Urea Clathrate Crystal: X-ray Diffraction, Hirshfeld Surface Analysis, RDG − NCI, FMOs, and NBO Analysis, Brazilian J. Phys., 55, 125 (2025) https://link.springer.com/article/10.1007/s13538-025-01753-6

20420 Xusheng Cheng, Tao Xuan, Jianchi Wang, et al., Membrane Contamination-Driven Sulfonate Structuring for Enhanced Stability in All-Iron Redox Flow Batteries, Energy Storage Mater. (2025) https://www.sciencedirect.com/science/article/pii/S2405829725002260

20421 Mohammad Tanvir Ahmed, Debashis Roy, Abdullah Al Roman, et al., C3B2 Quantum Dot: A Potential Candidate for Heavy Metal Ion Detection and Removal in Wastewater Treatment, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5c00297 (Multiwfn was not properly cited!)

20422 Huining Feng, Jin Yu, Xu Liu, et al., Enhancing electrolyte performance: A DFT study of ethanol-enhanced 1-butyl-3-methylimidazolium tetrafluoroborate complex systems adsorption on graphene surface, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/pii/S0167732225006890

20423 Xiangyi Luo, Jiahe Chen, Hongyu Lin, Guoqing Liu, Theoretical explorations about excited-state behaviours associated with solvent polarity effects for 1,5-dihydroxy-2,6-diphenylanthraquinone fluorophore, Mol. Phys., e2485266 (2025) https://www.tandfonline.com/doi/abs/10.1080/00268976.2025.2485266

20424 Kui Jiang, Robert J. E. Westbrook, Tian Xia, et al., Photoluminescent delocalized excitons in donor polymers facilitate efficient charge generation for high-performance organic photovoltaics, Nat. Commun., 16, 3176 (2025) https://www.nature.com/articles/s41467-025-58352-x

20425 Hongzhe Zhao, Pengcheng Li, Yanqing Wang, et al., Sustainable closed-loop recycling of vinylogous urethan-based covalent adaptable networks: Impact of branching nodes on mechanical strength and recyclability, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/pii/S1385894725031328

20426 Yuze Zhang, Lijuan Li,, Nan Chen, et al., The effect of anion species in the interlayer of layered double hydroxides on the flame retardancy of composites, Appl. Clay Sci., 271, 107812 (2025) https://www.sciencedirect.com/science/article/pii/S0169131725001176

20427 Yiwei Wang, Guan Wang, Li Zhang, Bilal Iqbal Ayubi, Polydopamine-Modified Boron Nitride Nanosheet/Polyimide Composites with Enhanced Thermal Conductivity and Electrical Insulation for High-Frequency Applications, ACS Appl. Nano Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsanm.5c01083

20428 Parsa Saeed, Muhammad Adnan, Zobia Irshad, et al., Molecular Engineering of Unidirectional Non-Fused π-Bridge Containing Asymmetric Non-Fullerene Acceptors for High-Performance Organic Solar Cells, Energy Technol. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/ente.202402465

20429 Ying Gao, Yong Wu, Bo Ren, Yan Li, Design of Non-Aufbau Organic Radicals Based on TTM/TTBrM Core, Org. Elect. (2025) https://www.sciencedirect.com/science/article/pii/S1566119925000540

20430 Lin-Fu Xie, Ling Niu, Ting-Ting Xie, et al., Regulating the Combinations of Donor and Acceptor Units via DFT Calculations for Photocatalysts with Efficient Electron–Hole Separation and Transfer Dynamics, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.5c00291

20431 Sofiane Benmetir, Lakhdar Benhamed, Noureddine Tchouarm, et al., Unveiling Hydrogen Bonding and Solvent Effects on Directed Nitrile Oxide [3 + 2] Cycloaddition Reactions: Selectivity of 2,2-Dimethylpropane Nitrile Oxide with Cyclopentenylbenzamide: An MEDT Study, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.4c07794

20432 Sheng-Jie Lu, Coexisting Isomers, Coexisting Isomers, Charge-State Dependent Bonding, Geometric Reorganization, and Symmetry-Driven Stabilization in RuSi4– and RuSi5– Clusters, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c00706

20433 Marcin Ziemniak, Damian Trzybiński, Sylwia Pawlędzio, et al., Crystal structure and polymorphic forms of auranofin revisited, RSC Adv., 15, 10378 (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ra/d5ra00196j

20434 Long Jiang, Yiqing Ding, Le Li, et al., Cationic Adsorption-Induced Microlevelling Effect: A Pathway to Dendrite-Free Zinc Anodes, Nano-Micro Lett., 17, 202 (2025) https://link.springer.com/article/10.1007/s40820-025-01709-0

20435 Erzhuo Zhao, Yixin Zhang, Juhong Zhan, et al., Optimization and scaling-up of porous solid electrolyte electrochemical reactors for hydrogen peroxide electrosynthesis, Nat. Commun., 16, 3212 (2025) https://www.nature.com/articles/s41467-025-58385-2

20436 You-Sheng Zhang, Chien-Yin Lin, Mei-Yu Yeh, Tough, Wide-Temperature-Resistant, and Water-Retentive Conductive Hydrogel for Human Motion Sensing, ACS Appl. Polym. Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsapm.5c00035

20437 Jiahao Dong, Chuanfang Zhao, Jinliang Ning, et al., Noncovalent Interaction-Based Probe Design for PET-Facilitated Fluorescence Sensing of Synthetic Cannabinoids, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.5c00540

20438 Yunli Xu, Xuwen Da, Yao Jian, et al., A highly positively charged Ru(II) complex with photo-labile ligands for selective and efficient photo-inactivation of intracellular Staphylococcus aureus, J. Inorg. Biochem. (2025) https://www.sciencedirect.com/science/article/pii/S0162013425000881 (Multiwfn was not properly cited!)

20439 Yuhe Bai, Qiangqiang Tao, Li Wang, et al., Anchoring of Cu0 nanoparticles on the surface of magnetic separable high-entropy oxides for ultrafast catalytic degradation of sulfadiazine, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/pii/S1383586625014017

20440 Oluwasegun Chijioke Adekoya, Gbolahan Joseph Adekoya, Wanjun Liu, et al., Predictive Modeling of 6-Fluoro-3-Hydroxy-2-Pyrazine Carboxamide Drug Delivery Efficacy in Pegylated Bionanocomposite Through First Principles Simulation, Nano Select (2025) https://doi.org/10.1002/nano.70009 (Multiwfn was not properly cited!)

20441 Zhaoneng Wan, Xin Xu, Jiajia Du, et al., Unveiling the adsorption and desorption mechanisms of gadolinium metal–organic frameworks for efficient fluoride remediation in natural waters: Electrically assisted desorption and reusability, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625014315

20442 Penggang Li, Ping Zhang, Lin Yu, et al., Interaction of Fe(II) and humic acid on co-immobilization of uranyl and arsenate, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S138358662501398X (Multiwfn was not properly cited!)

20443 Nur Aisyah Mohamad Daud, Qin Ai Wong, Bi Sheng Ooi, et al., Nonlinear optical properties of chalcone derivatives using hybrid experimental and density functional theory methods, Appl. Phys. A (2025) https://link.springer.com/article/10.1007/s00339-025-08448-4

20444 Wen-Qing Wang, Cong Xia, Chen-Ting Zhu, et al., Effects of LATP Particle Size on the Residual Moisture of Separator Coating and the Performance of NCM811 Batteries, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.5c01430 (Multiwfn was not properly cited!)

20445 Qi Zhen, Huiyun Shi, Yong Wen, Jiahe Chen, Insights into photo-induced hydrogen bonding effects and ESIPT processes for 5-benzooxazol-2-yl-[1,1’,3’,1’]terphenyl-4’-ol derivatives: a computational study, Mol. Phys. (2025) https://www.tandfonline.com/doi/abs/10.1080/00268976.2025.2486732

20446 K. Sowmiya, A. Steephenraj, M. Avinash, et al., 2-methylimidazolium hydrogen succinate single crystal growth and DFT insight for NLO applications, Mol. Phys. (2025) https://www.tandfonline.com/doi/pdf/10.1080/00268976.2025.2486660

20447 Shuilian Tu, Yanpeng Zhang, Caixia Dong, et al., Theoretical Study of Structures and Spectral Properties of ScSnn0/−/2− (n = 4–17) Nanoalloy Clusters, Int. J. Quantum Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.70039

20448 Yu Kang, Ziyi Zhang, Jipeng Li, et al., On the design of n-octanol soluble Am(III)/Eu(III) separation ligands, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/pii/S1383586625013851

20449 Ayami Murata, Tomonori Endo, Yuki Hirata, et al., Enantioselective C–H Amidation of Sulfondiimines for the Synthesis of 1,2,4-Benzothiadiazine-1-Imines under Cobalt Catalysis, Org. Chem. Front. (2025) https://pubs.rsc.org/en/Content/ArticleLanding/2025/QO/D5QO00355E

20450 Yuting Luo, Pu Wang, Yong Pei, Theoretical Insights into the Impact of the Central Atom on the Photoluminescence Mechanisms of Ligand-Protected Cu Nanoclusters, J. Phys. Chem. Lett., 16, 3705 (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5c00395

20451 Michael Patzera, Christian W. Lehmanna, Solid-state calculations for iterative refinement in quantum crystallography using the multipole model, IUCrJ, 12 (2025) https://journals.iucr.org/m/issues/2025/03/00/fc5082/index.html

20452 Thaís S. O. Leite, Isaac O. M. Magalhães, Daniel F. S. Machado, et al., Experimental and theoretical investigation of new mono and binuclear Cu(II) and Zn(II) complexes with dithiocarbazate ligand, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02494-7

20453 Subhani Khanam Nehal, Renuka U, Mahanthesh M Basanagouda, et al., A Theoretical Study of Coumarin Derivatives: Exploring DSSC, NLO Properties and Pharmacokinetics, Mapana J. Sci. (2025) https://journals.christuniversity.in/index.php/mapana/article/view/6313

20454 Bo Huang, Sihao Li, Cong Pan, et al., Proline-based tripodal cages with guest-adaptive features for capturing hydrophilic and amphiphilic fluoride substances, Nat. Commun., 16, 3226 (2025) https://www.nature.com/articles/s41467-025-58589-6

20455 Junfeng Qi, Chanjuan Hu, Jiayi Li, et al., Vancomycin-bacterial imprinted polymer hybrid for viable Staphylococcus aureus highly efficient capture, photothermal inactivation, and sensitive detection, Food Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S030881462501475X

20456 Chidimma Juliet Igbokwe, Feng Shao, Ziqi Yan, et al., Binding mechanism of metal ions (Ca2+, Cu2+ and Mg2+) with tetrapeptide FFDR: A combined experimental and quantum chemistry approach, Food Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625014426 (Multiwfn was not properly cited!)

20457 Chang Liu, Zibo Shen, Jinfeng Zhao, et al., Computational exploration of ESIPT mechanism associated with chalcogen substitutions for BTAP derivatives in different solvents, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225007159

20458 Sidra Saeed, Kainat Khurshid, Mohammed A. Assiri, et al., Highly sensitive colorimetric and fluorescence “Turn On” sensing of hydrazine via restriction in intramolecular vibrations of AIEE active fluorophore, Dyes Pigments, 239, 112813 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0143720825001834

20459 Mansi Sharma, Sandhya Savita, Khushbu Wadhwa, et al., Experimental, Spectroscopic Analysis, DFT and Molecular Docking studies of Pyridine based biologically active anti-fungal drug derivative of para-benzoquinone and benzimidazole, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025008968

20460 Mouhssin Boulbazine, Imane Djellala, Abdel-Ghani Boudjahem, A density functional theory study on the adsorption of the β-Lapachone anti-cancer drug onto the MB11N12 (M = Au, Rh and Ru) nanoclusters as a drug delivery, J. Mol. Graph. Model. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1093326325001044

20461 Xin-Yang Du, Li Song, Xin-Yu Wei, et al., Pyridine and Cyclohexylamine Fluorescence Paper Sensors Based on Two cubane-type Cu4I4 Clusters, J. Clust. Sci. (2025) https://link.springer.com/article/10.1007/s10876-025-02811-4

20462 Aoly Ur Rahman, D.M. Saaduzzaman, Syed Mahedi Hasan, Md. Kabir Uddin Sikder, Influences of Homogenous and Heterogenous Dopants on Structural, Electric, and Thermodynamic Properties of the GaAs Nanodot: A DFT Study, Hyd. Adv. (2025) https://www.sciencedirect.com/science/article/pii/S2773207X2500106X

20463 Junsoo Moon, Eunjoo Shin, Yongseok Kwon, Enantioselective Desymmetrization of Biaryls via Cooperative Photoredox/Brønsted Acid Catalysis and Its Application to the Total Synthesis of Ancistrobrevolines, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c01480

20464 Didier Mathieu, Clément Wespiser, Introduction to Machine Learning for Predictive Modeling of Organic Materials, Materials Informatics I (2025) https://link.springer.com/chapter/10.1007/978-3-031-78736-2_3

20465 Dongtao Tang, Lingyun Fei, Shuai Wang, et al., The selective adsorption mechanism of an amino acid surfactant in the flotation separation of fluorite from calcite, Chem. Eng. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925004403

20466 Fan Lu, Hongbo Mo, Yu Wan, et al., Hydrophilic magnetic molecularly imprinted polymers based on chitosan for the selective removal and rapid detection of ibuprofen in environment, React. Funct. Polym., 214, 106292 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1381514825001440 (Multiwfn was not properly cited!)

20467 J. Jenifer, A. Ram Kumar, S. Selvaraj, Computational study on the Structural and Spectroscopic Properties, Solvent Effects, Topological Insights, and Biological Activities of 2-[1-(2, 4-dichlorobenzyl)-1H-indazol-3-yl] Propan-2-ol as an Anticonvulsant Drug, Int. Res. J. Multidisciplinary Technovat. (2025) https://doi.org/10.54392/irjmt25215

20468 Tae-woo Kwon, Guangcheng Wu, Sheng-Nan Lei, J. Fraser Stoddart, Molecular Compasses for Modulating Electronic Communication in Pillar[5]quinone, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/full/10.1021/jacs.4c12280

20469 Hui Xu, Zhi-Yao Yang, Chao Tang, Wen-Yong Lai, Theoretical Exploration for Bipolar Transport and Negative Slope of NPB Isomers, Russ. J. Phys. Chem. A (2025) https://link.springer.com/article/10.1134/S0036024424703254

20470 Junkai Fang, Guozhen Zhang, Marc-Antoni Goulet, et al., High selectivity framework polymer membranes chemically tuned towards fast anion conduction, Nat. Commun., 16, 3282 (2025) https://www.nature.com/articles/s41467-025-58638-0

20471 Fan-Zhi Bu, Ming-Yu Zhao, Ling-Yang Wang, et al., Cocrystallization of amantadine hydrochloride with nutrient: Insights into directed self- assembly and optimized biopharmaceutical character by integrating theory and experiment, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525004925

20472 Xinchun Wu, Jucai Yang, Yaqing Chen, Caixia Dong, Theoretical study on the structures and properties of neutral and anionic molecular clusters Y6Sn0/− (n = 1—12), J. Mol. Model. (2025) https://link.springer.com/article/10.1007/s00894-025-06362-3

20473 Rehan khan, Dongmei Xu, Asma Sadrmousavi-Dizaj, et al., Efficient extraction and theoretical insights into the separation of pyridine from simulated oil using functionalized imidazolium-based ionic liquids, Fuel (2025) https://www.sciencedirect.com/science/article/pii/S0016236125010208

20474 Yingdong Zhao, Riyao Cong, Zijian Chen, et al., Sub-10-nm Lithography for Sn4–Oxo Clusters: Effect of Molecular Polarity on Sensitivity and Resolution, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adfm.202423957

20475 Ya Xie, Ting Zhang, Hongxi Guo, et al., Decatungstate-Driven Photocatalytic Pathways for Sustainable and Cleaner Recovery of Precious Metals, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202505651

20476 Ziyang Guo, Runhao Li, Yumei Wang, et al., Macrocyclic pillararene-based polyester loose nanofiltration membranes for efficient dye/salt separation, J. Membrane Sci. (2025) https://www.sciencedirect.com/science/article/pii/S0376738825004004

20477 Pengxun Gao, Shang Wang, Baomin Feng, et al., Volatile profiling from thermal decomposition of Amadori compounds in the alanine-glucose Maillard reaction: An DFT insight of 3-ethyl-2,5-dimethylpyrazine forming mechanism, Food Chem. (2025) https://doi.org/10.1016/j.fochx.2025.102446 (Multiwfn was not properly cited!)

20478 Huan Yang, Xiu-yuan Zhang, Shun-gong Tian, et al., High-capacity polyaniline cathode's electrochemical synthesis and contribution of counterion-enhanced capacity, Appl. Surf. Sci. (2025) https://doi.org/10.1016/j.apsusc.2025.163172

20479 Feiyang Hu, Zhiwen Cui, Zhen Dong, et al., Zwitterionic gemini additive as interface engineers for long-life aqueous Zn/TEMPO flow batteries with enhanced areal capacity, Energy Mater., 5, 500078 (2025) https://www.oaepublish.com/articles/energymater.2024.161 (Multiwfn was not properly cited!)

20480 Tu˘gc¸e S¸ ener Raman, Nursel Acar-Selc¸uki, Investigation of Charge Transfer Complexes between Luteolin and DNA Nucleotides using Experimental and Computational Methods, J. Mol. Struct. (2025) https://doi.org/10.1016/j.molstruc.2025.142311

20481 Jianyang Liu, Wei Wang, Zhipeng Mao, et al., Eco-friendly and highly efficient rust removal for Q235 steel via UV-induced copolymerization of acrylic monomers into adsorptive gel, Surf. Interf., 64, 106417 (2025) https://doi.org/10.1016/j.surfin.2025.106417 (Multiwfn was not properly cited!)

20482 Junyong Wu, Hua Yan, Hao Chen, Guoliang Dai, Theoretical study of the nature of σ-hole regium bond between CuX/AgX/AuX and pyridine, 31, 134 (2025) https://link.springer.com/article/10.1007/s00894-025-06360-5

20483 Zhaohui Zong, Xiaotong Zhang, Ningchao Liu, et al., Iso-dibenzo[g,p]chrysene-Fused Bis-dicarbaporphyrin: Pd Coordination-Induced Global Aromaticity and Stabilization of Double In-Plane Pd(IV) Cations, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c01135

20484 Nawal Brahimi, Hayet Moumeni, Abderrafik Nemamcha, et al., Theoretical investigation of functionalized diamond-like carbon with COOH, OH and NH2: a comprehensive DFT-D study, Theor. Chem. Acc. (2025) https://link.springer.com/article/10.1007/s00214-025-03182-9

20485 Na Wang, Hai Zhong, Min Duan, et al., Hierarchical Chirality Transfer and Amplification within Conjugated Helical Polymers for Efficient Circularly Polarized Organic Light-Emitting Diodes and Photodetectors, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/full/10.1021/acsami.5c01915

20486 Chunling Liu, Yijie Ma, Shenshen Du, et al., Bioactive Ionic Cocrystals of Sitagliptin: Structural Characterization, Stability Analysis, and Molecular Docking Studies, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/full/10.1021/acs.cgd.5c00161

20487 Li Lin, Yuan Meng, Jinglin Li, et al., Directionally induced hydrogen bonding interactions of heteroatom-incorporated amine adsorbents for promoting steady CO2 capture, J. Mater. Chem. A (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ta/d5ta00973a/

20488 Huixia Zhu, Yu Tian, Yini Zhang, et al., Dipole moment modulation of perylene diimide to promote degradation and antibacterial properties, Chem. Eng. J. (2025) https://doi.org/10.1016/j.cej.2025.162373 (Multiwfn was not properly cited!)

20489 Yusuke Masuda, Yu Harabuchi, Yukie Kawamura, et al., Photocatalytic Cyclization of 2-Phosphinobiaryls to Trivalent Dibenzophospholes, ACS Catal., 15, 6514 (2025) https://pubs.acs.org/doi/full/10.1021/acscatal.5c01369

20490 Li Li, Jinyang Li, Quanling Zhang, et al., Discovery of SARS-CoV-2 papain-like protease inhibitors through machine learning and molecular simulation approaches, ResearchSquare (2025) https://www.researchsquare.com/article/rs-6358467/v1

20491 Zhiyong Cui, Shengnan Wang, Yeling Xu, et al., Potential of umami molecules against SARS-CoV-2 (Omicron) S-RBD/hACE2 interaction: an in-silico study, J. Future Food (2025) https://doi.org/10.1016/j.jfutfo.2024.07.008

20492 Xinying Li, Yangyang Jiang, Yueyang Cheng, et al., A systematic entrainer screening and mechanism analysis method based on DFT for methanol/methyl propionate azeotrope separation, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/pii/S1383586625015254

20493 Dongning Li, Yanli Liu, Xin Xu, et al., Ultrasensitive label-free ratiometric colorimetric sensor for free chlorine detection in tap water based on a novel brilliant blue-au NCs, Sens. Bio-Sens. Res. (2025) https://doi.org/10.1016/j.sbsr.2025.100785 (Multiwfn was not properly cited!)

20494 Zhongzhao Yang, Tengfei Bao, Haichao Liu, et al., Role of the triplet excited state in photocatalytic hydrogen evolution via water splitting using halogenated thioxanthone derivatives, Int. J. Hyd. Energy, 126, 178 (2025) https://doi.org/10.1016/j.ijhydene.2025.04.050 (Multiwfn was not properly cited!)

20495 Feride Akman, Buşra Kutlu, Quantum Chemical Calculations, Topological Properties, ADME/Molecular Docking Studies, and Hirshfeld Surface Analysis on Some Organic UV-Filters, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.4c10102

20496 Vasilii Korotenko, Patrick Langrzyk, Hendrik Zipse, Computational Prediction of One-Electron Oxidation Potentials for Cytosine and Uracil Epigenetic Derivatives, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c06944

20497 Yang Nan, Zhenzhen Li, Chao Li, et al., Construction of Multicolor Phosphorescent Carbon Dots via Multiple Confinement Strategies, Inorg. Chem. (2025) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.5c00379 (Multiwfn was not properly cited!)

20498 Mousa Al-Noaimi, Firas F. Awwadi, Akef Alhmaideen, Manal Al-Shamari, Cu⋯ Cl semi-coordinate bond flexibility; synthesis, theoretical and crystallographic studies on two copper dimers and their solvates, Polyhedron (2025) https://doi.org/10.1016/j.poly.2025.117542

20499 Jing Ji, Hang Yin, Xin Zhou, et al., The Carrier Dynamics for Self-assembled Black Phosphorus and Perovskite Nanocrystal Enable Photocatalytic Conversion, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d4cp04748f/

20500 Caixia JiaLili Wang, Yan-Na Ma, Zheng Duan, Synthesis and Electronic Properties of Arene-Fused o-Carborane, Organometallics (2025) https://pubs.acs.org/doi/full/10.1021/acs.organomet.5c00026

20501 Xingdan Liu, Haifeng Zhang, Shiwei Guan, et al., Electron Pump and Photon Trap Effect-Derived Selective Antitumor of Fe-Ppy@CaO2-Modified Polyetheretherketone for Bone Tumor Therapy, ACS Nano (2025) https://pubs.acs.org/doi/full/10.1021/acsnano.5c00721 (Multiwfn was not properly cited!)

20502 Lulu Dong, Shaoyi Wu, Tiefeng Xu, et al., Unraveling the Yellowing Mechanism in Poly(ethylene furanoate) Induced by Trace Impurities of 2,5-Furandicarboxylic Acid, ACS Sustainable Chem. Eng. (2025) https://pubs.acs.org/doi/full/10.1021/acssuschemeng.5c00480 (Multiwfn was not properly cited!)

20503 Rui Yuan, Dongjin Xie, Taolang Tang, et al., In-Situ Simple Fabrication of Superhydrophobic and Bacteriostatic Indole-Based Sponge via Strong π–π Stacking for Efficient Oil–Water Emulsion Separation, Langmuir (2025) https://pubs.acs.org/doi/full/10.1021/acs.langmuir.5c00054

20504 Chenyi Li, Yang Liu, Bo Li, et al., Enhanced energy storage in high-entropy ferroelectric polymers, Nat. Mater. (2025) https://www.nature.com/articles/s41563-025-02211-z

20505 Jiawen Liu, Wanqi Liu, Zhiwei Sun, et al., A versatile triple-channel fluorescent probe for quantitative detection of three preservative residues in mushroom products (bisulfite, daminozide and hypochlorite), Food Chem. (2025) https://www.sciencedirect.com/science/article/pii/S0956713525002154

20506 Haojie Li, Yanwei Wen, Yiao Ge, et al., Steric Hindrance and Film Quality in HfO2 Atomic Layer Deposition: Comparative Kinetic Monte Carlo Simulation of TEMA-Hf and HfCp(NMe2)3 Precursors, Chem. Mater. (2025) https://pubs.acs.org/doi/full/10.1021/acs.chemmater.5c00024

20507 Kaiqing Sun, Daqian Wang, Guohui Zhou, Xiaomin Liu, Regional Characteristics in Ultradeep MXene Slit Nanopores: Insights from Molecular Dynamics Simulation, Langmuir (2025) https://pubs.acs.org/doi/full/10.1021/acs.langmuir.5c00435

20508 Jiaxing Liu, Er Hua, Analysis of CO2 gas absorption by glycerol-alkylethylenediamine type deep eutectic solvents based on DFT theory and MD simulation, Low-Carbon Chem. Chem. Eng. (2025) https://www.dthxyhg.com/en/article/doi/10.12434/j.issn.2097-2547.20240443/

20509 Yeqiu Zhou, Feiwu Chen, Yu Zhou, Studies on the Deviation of a Solution from the Hypothetical Ideal Solution with the Total Activity Coefficient, Molecules, 30, 1681 (2025) https://doi.org/10.3390/molecules30081681

20510 Canran Wu, Wenjun Ouyang, Yun Wang, et al., A Scalar Relativistic DFT Study on the Complexation Behavior and Selective Separation of Th(IV)/U(VI) With Four Amide Ligands Containing N-Heterocycles, Appl. Organomet. Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.70131

20511 Xunshan Liu, Huimin Duan, Yi Guo, et al., Enantiomerization of helicenes on graphene-like surface: a DFT study, Theor. Chem. Acc. (2025) https://link.springer.com/article/10.1007/s00214-025-03184-7

20512 Caiyun Liu, Fujing Zheng, Huiying Li, et al., Thermodynamics and quantum mechanical insights into benzoic acid-acetate ester interactions for aroma modulation and controlled release in wine, Food Chem. (2025) https://doi.org/10.1016/j.foodchem.2025.144286 (Multiwfn was not properly cited!)

20513 Runxin Wang, Jianing Li, Kunfang Wang, et al., Additive-induced robust interphases on the interface of LiNi0. 8Co0. 1Mn0. 1O2 cathode for long-term stability of lithium-ion batteries at high voltage of 4.8 V, Electrochim. Acta (2025) https://doi.org/10.1016/j.electacta.2025.146214 (Multiwfn was not properly cited!)

20514 Xiaojuan Zhao, Yun Ye, Xiuya Ye, et al., Blue-red self-calibrating signals for aqueous oxygen from a composite structure of carbon dots and Ru probe, J. Mol. Struct. (2025) https://doi.org/10.1016/j.molstruc.2025.142349 (Multiwfn was not properly cited!)

20515 Pankaj Kumar Kushwaha, Vinay Sharma, Sunil Kumar Srivastava, Computational insight into the potential of tetraazapentacene as an active material in bulk-heterojunction solar cells, J. Comput. Elect., 24, 72 (2025) https://link.springer.com/article/10.1007/s10825-025-02315-4

20516 Sourabh Kumar, Dillon Button-Jennings, Timothy P. Hanusa, Ashlie Martini, Solvent influence on the mechanism of a mechanochemical metal-halide metathesis reaction, RSC Mechanochem. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/mr/d4mr00136b

20517 Gowmiyaa Ganesan, Natarajan Sathiyamoorthy Venkataramanan, Exploration of stability, thermochemistry, and bonding of microhydrated N2O clusters, J. Phys.: Conf. Ser., 2995, 012012 https://iopscience.iop.org/article/10.1088/1742-6596/2995/1/012012/pdf

20518 Connor Fields, Aleksandra Foerster, Sadegh Ghaderzadeh, et al., Timing the Escape of a Caged Electron, Arxiv (2025) https://arxiv.org/pdf/2504.06733

20519 Jiale Jiang, Hele Bi, Lu Wang, Jinxiao Zhang, Enhancing molecular phosphorescence of triphenylamine-benzoyl derivatives derived by the incorporation of substituents and molecular aggregation: a theoretical design, Mol. Phys. (2025) https://www.tandfonline.com/doi/abs/10.1080/00268976.2025.2489779

20520 Yuan Li, Shu-Fang Li, Sen-Yu Fu, et al., Design of a Distal Site Saturation Test-Iterative Parallel Mutagenesis for Engineering Hydroxysteroid Dehydrogenase, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c12812

20521 Simin Sun, Liujun Pei, Qinggai Zhang, et al., Characterization and removal of surface oligomers on polyester yarns dyed in decamethylcyclopentasiloxane waterless dyeing system, J. Environ. Chem. Eng., 13, 116419 (2025) https://doi.org/10.1016/j.jece.2025.116419

20522 Jiwon Shin, Hakjun Lee, Sunhee Lee, et al., Anthracene-bridged D–π–A fluorescent molecule featuring multiple channels for triplet exciton harvesting, Dyes Pigments (2025) https://doi.org/10.1016/j.dyepig.2025.112821

20523 Ruizhao Yang, Xiaoqi Chen, Huiping Wu, et al., Vibrational spectroscopy investigation of ternary co-crystal formation of nitrofurantoin, nicotinamide and fumaric acid, Spectrochim. Acta A (2025) https://doi.org/10.1016/j.saa.2025.126215

20524 Tiancheng Xia, Tinghao Zhang, Meng Huo, Sulfone-Modulated Aqueous Polymerization-Induced Self-Assembly: Tailoring Adaptive Nanostructures via Competing Supramolecular Interactions, Langmuir (2025) https://pubs.acs.org/doi/full/10.1021/acs.langmuir.5c00721

20525 Yuyu Liu, Zhen Shao, Yue Li, et al., Solution-Processed Sterically Hindered Donor–Acceptor Small Molecules as Molecular Floating-Gates for High-Efficiency Ambipolar Charge Trapping Memory, Adv. Elect. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/pdf/10.1002/aelm.202500095

20526 Guoqing Bian, Yuping Chen, Wei Zhang, et al., Remove the innermost atom of a magnetic multi-shell gold nanoparticle for near-unity conversion of CO2 to CO, Sci. Adv. (2025) https://www.science.org/doi/full/10.1126/sciadv.adu1996

20527 Fujia Liu, Yuyi Yan, Weichen Tang, et al., Orbital Engineering Band Degeneracy in a Dual-Square Carbon-Oxide Framework, ACS Nano (2025) https://pubs.acs.org/doi/full/10.1021/acsnano.5c03671

20528 Jan Vrána, Josef Holub, Maksim A. Samsonov, et al., Phenyl-Substituted Thiaboranes─Linked 2D and 3D Aromatics as Noncovalent Organic Framework Materials, Inorg. Chem. (2025) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.4c05457

20529 Kai Liu, Haoran Li, Alan Kueichieh Chang, et al., Evaluation of the Safety of Fenbuconazole Monomers via Enantioselective Toxicokinetics, Molecular Docking and Enantiomer Conversion Analyses, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c13065 (Multiwfn was not properly cited!)

20530 Da Zhu, Yu Ou, Yingchun Xia, et al., Design Rules for Selecting Suitable Weakly Solvating Electrolytes for Lithium Metal Batteries, J. Phys. Chem. Lett., 16, 3879 (2025) https://pubs.acs.org/doi/full/10.1021/acs.jpclett.5c00627

20531 Ying Wang, Xin Chen, Liang Chen, et al., Ultra-efficient degradation of isoquinoline from shale gas wastewater with the diethylamine-ferrate (VI) system: The key role of Fe (IV)/Fe (V) active species, J. Hazard. Mater. (2025) https://www.sciencedirect.com/science/article/pii/S0304389425011306

20532 Jiangping Yang, Guanghui Song, Yishi Li, et al., DFT mechanistic study of Rh (I)-catalyzed C–C bond activation in benzocyclopentane alkoxy derivatives: Effects of substituents, ligands, and additives, Mol. Catal. (2025) https://doi.org/10.1016/j.mcat.2025.115097

20533 Siqi Wang, Hongyan Mu, Jialin Liang, et al., Deciphering a novel mechanism for single-component white light emission: synergistic effects of ESIPT and excimers, J. Mater. Chem. C (2025) https://pubs.rsc.org/en/content/articlelanding/2025/tc/d5tc00341e/

20534 Antara Vaidyanathan, Vaibhav Wagh, Brahmananda Chakraborty, A strain-engineering approach to enhance hydrogen storage in 2D holey graphyne, Int. J. Hyd. Energy, 125, 266 (2025) https://www.sciencedirect.com/science/article/pii/S0360319925016210

20535 Mei Chen, Jinchang Ye, Jiantian Lu, et al., Selection of compatible blended cohost towards boosting performance of TADF-polymer light-emitting electrochemical cells, Org. Elect. (2025) https://www.sciencedirect.com/science/article/pii/S1566119925000588

20536 Kai Zhang, Shuwei Chen, Zhaohui Guo, et al., NMR and DFT study of the epimerization of Xylose to Lyxose promoted by calcium chloride with triethylamine, Mol. Catal. (2025) https://www.sciencedirect.com/science/article/pii/S2468823125002470

20537 Chuanyin Tang, Han Cao, Jing Gao, et al., Electron donor-acceptor metal-organic frameworks for efficient photocatalytic reduction and oxidation, J. Coll. Interf. Sci. (2025) https://www.sciencedirect.com/science/article/pii/S002197972500952X

20538 Jialin Liang, Yu Zhang, Jiaqi Zhang, et al., Biodegradation of sulfadiazine in anaerobic co-digestion of swine manure and food waste, Biores. Technol. (2025) https://doi.org/10.1016/j.biortech.2025.132518 (Multiwfn was not properly cited!)

20539 Jiazheng Sun, Liang Luan, Chao Fan, et al., Synthesis, crystal structure, Hirshfeld surface analysis, molecular docking and DFT investigations of the anti-COVID-19 drug Ensitrelvir, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/pii/S0022286025010397

20540 Zi-Yue Xi, Chuan-Yong Fan, Ying-Ying Jiang, et al., Nanocatalytic system releases overloaded zinc ions and ROS to induce Znproptosis and interrupt cell cycle through inhibiting Akt/mTOR pathway, Theranostics, 15, 4734 (2025) https://www.thno.org/v15p4734.htm (Multiwfn was not properly cited!)

20541 Mengting Ran, Yali Liu, Lu Feng, et al., Amino-Functionalized Nano-UiO-66 for the Detection of Nerve Agent Analogs, ACS Appl. Nano Mater. (2025) https://pubs.acs.org/doi/full/10.1021/acsanm.5c00594

20542 Houssem Boulebd, Hydroperoxyl Radical Scavenging Activity of Bromophenols from Marine Red Alga Polysiphonia urceolata: Mechanistic Insights, Kinetic Analysis, and Influence of Physiological Media, Molecules, 30, 1697 (2025) https://doi.org/10.3390/molecules30081697

20543 Quanjie Zhong, A Class of Carbon Allotropes: One-Dimensional Interlocked Carbon Chains, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/67f66c276dde43c908152c33

20544 Zifan Qiao, Lihua Chen, Mubarak G. Bello, Shiyu Huang, Preparation and Characterization of Muscone Oil-Based Cyclodextrin Metal–Organic Frameworks: Molecular Dynamics Simulations and Stability Evaluation, Pharmaceutics, 17, 497 (2025) https://doi.org/10.3390/pharmaceutics17040497 (Multiwfn was not properly cited!)

20545 Yangyang Chen, Fengcai Li, Hui Cang, et al., Early Detection of Polymer Deformation via Poly(Urea-Formaldehyde) Microcapsules Encapsulated With Charge Transfer Precursors, J. Appl. Polym. Sci. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/app.57120

20546 Xintong Shi, Jiawei Huang, Xiaoping Wang, et al., Enhancing the Electrostatic Potential To Develop High-Performance Polymer Donors via a Ternary Copolymerization Strategy, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/full/10.1021/acsami.5c04380

20547 Jie Mu, Si-Si Chen, Shi-Qing Li, et al., Discovery of lignans as the effective inhibitors of CES1A alleviate lipid droplets formation, J. Enzyme Inhib. Med. Chem. (2025) https://doi.org/10.1080/14756366.2025.2472817

20548 Min Zhou, Xiaoyong Du, Thangaraj Thiruppathiraja, et al., Insight into self-dissociation of poly(heptazine imide) nanosheets enables boosted CO2 photoreduction, AIChE J. (2025) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18850

20549 Yi-Fan Jia, Li Song, Jun-Er Chen, et al., A Series of Luminescent [(Xantphos)CuILN] Complexes and Their Luminescence Sensing Properties for VOCs Detection and TD-DFT Calculation, Appl. Organomet. Chem. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/aoc.70161

20550 Mohamed J. Saadh, K.H. Salem, Anjan Kumar, et al., Highly enhanced cyanogen chloride and hydrogen cyanide sensing performance of BC4N monolayer with silicon-doped: A DFT approach, Phys. B (2025) https://doi.org/10.1016/j.physb.2025.417248

20551 Weiqing Dong, Lin Dai, An Yong Li, Theoretical insights into the separation of Am (III) and Eu (III) using N, O-hybrid ligands based on difuran skeletons, Polyhedron (2025) https://www.sciencedirect.com/science/article/pii/S027753872500155X

20552 Jingwen Wang, Yu Yang, Lei Chen, et al., Atomically disperse Fe (III) species on the MoS2 basal plane as an efficient peracetic acid activator for water decontamination, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/pii/S1383586625015722

20553 Weilong Ma, Zhaozhen Cao, Na Zhang, et al., Hierarchical chirality conversion switched by biaxial halogen bonding, Chem. Sci. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/sc/d5sc01441g

20554 Heyao Yuan, Fengting Hu, Jin Li, et al., Theoretical Study on the Sensing Mechanism of Fluorescence Probe LFA for Detecting Cysteine in Lysosomes, J. Clust. Sci. (2025) https://link.springer.com/article/10.1007/s10876-025-02820-3

20555 Honglin Shang, Guanzheng Song, Xingzhi Wu, et al., Realizing Excellent Nonlinear Optical Performance in Near-Infrared Region of Helicene-Functionalized Arenes, Adv. Opt. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adom.202500047

20556 Wahiba Bouneb, Abdelaziz Bouhadiba, Noura Naili, et al., Structural and Energetic Characterization of 2-(4-Hydroxyphenylazo) Benzoic Acid/α-Cyclodextrin Complex: A Theoretical Approach, Chem. Africa (2025) https://link.springer.com/article/10.1007/s42250-025-01264-6

20557 Wenxiang Zhai, Yijing Zhong, Wei Zhang, et al., Compressible and dehydratable all-wood hydrospongel from low-value wood for sustainable water harvesting, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/pii/S138589472503284X (Multiwfn was not properly cited!)

20558 Yanbo Han, Hong Zheng, Jun He, et al., Stabilities Referring to the f Electron Effect in Erbium-Based Endohedral Metallofullerenes: Revisiting Er2@C80 and the Missing Er2C2@C78, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c00661

20559 Yexuan Li, Fengyi Zhang, Zhong-Min Su, Hongliang Xu, The Structure-NLO Property relationships of Möbius Helicene Carbon Nanohoop under External Electric Field, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d4nj05237d/

20560 Takashi Tsuji, Yoshihito Machida, Steven De Feyter, et al., Multiguest-Induced Structural Switching in a Self-Assembled Monolayer Network at the Liquid–Solid Interface, J. Phys. Chem. C (2025) https://pubs.acs.org/doi/full/10.1021/acs.jpcc.4c08516

20561 Xiang Liu, Ruifang Shi, Peibin Zhang, et al., CO2/CH4 Separation Performance in Polymers of Intrinsic Microporosity: All-Atom Simulations on Functional Group Effects, Ind. Eng. Chem. Res. (2025) https://pubs.acs.org/doi/full/10.1021/acs.iecr.5c00124

20562 Hunshisha Pyngrope, Jagritima Chetia, Bandashisha Kharpan, et al., Mesogenic L-histidine Based Schiff Base and its Zn(II) Complex: Synthesis, Photophysical Properties, AIE and TD-DFT Study, J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04297-9

20563 Yi-Xuan Liu, Hong-Liang Xu, Construction of a ‘Russian doll’ ptC@Al4@C60(Cs) based on the planar tetracoordinate carbon, Mol. Phys. (2025) https://www.tandfonline.com/doi/full/10.1080/00268976.2025.2489777

20564 Luis A. Rios, Melanny J. Barraza, Pedro A. Robles, Gonzalo R. Quezada, Chalcopyrite Flotation, Molecular Design and Smart Industry: A Review, Int. J. Mol. Sci., 26, 3613 (2025) https://doi.org/10.3390/ijms26083613

20565 Zhenjun Liu, Fuhai Yu, Haomin Sun, et al., New multicomponent crystals of nevirapine with improvement on solubility: preparation, characterization, calculation and analysis, J. Mol. Struct. (2025) https://doi.org/10.1016/j.molstruc.2025.142363

20566 Xiaoyu Wang, Jie Zhou, Bailing Xu, et al., Engaging an engineered PARP-2 catalytic domain mutant to solve the complex structures harboring approved drugs for structure analyses, Bioorg. Chem. (2025) https://www.sciencedirect.com/science/article/pii/S0045206825003517

20567 Yatao Liu, Dongyao Yue, Jiamin Chen, et al., Mechanistic insights into the influence of dissolved organic matter in stormwater runoff on the TOrCs degradation by PB-Fe@CN: Reaction kinetics and degradation pathways, Chem. Eng. J., 512, 162591 (2025) https://www.sciencedirect.com/science/article/pii/S1385894725034175 (Multiwfn was not properly cited!)

20568 Bingfeng Li, Zongkun Bian, Zhining Wang, et al., Advanced Janus Aerogels Evaporator Featuring with Multiscale Architectures and Dual-Layer Design for Efficient Oily Seawater Purification, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202504591 (Multiwfn was not properly cited!)

20569 Ke-Hui Xie, Guang-Bo Wang, Fang Huang, et al., Multicomponent one-pot construction of benzo[f]quinoline-linked covalent organic frameworks for H2O2 photosynthesis, Nat. Communn., 16, 3493 (2025) https://www.nature.com/articles/s41467-025-58839-7

20570 Song Bai, Suran Wan, Miao Li, et al., Novel 2-aminothiazole derivatives incorporating 9-alkyl purine moiety: design, synthesis, crystal structure, and bioactivity evaluation, Mol. Diversity (2025) https://link.springer.com/article/10.1007/s11030-025-11190-x

20571 Zhaozhi Wang, Guilong Wang, Zhaorui Xu, et al., Pore-Gradient, Flexible, and Fully-Degradable Foam with Outstanding Noise Absorption and Thermal Insulation, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adfm.202504560 (Multiwfn was not properly cited!)

20572 Haozhe Ma, Chi Zhang, Ziheng Zhang, et al., Understanding the structure, distribution, and retention of nanoplastics in montmorillonite nanopore by multi-scale computational simulations, Water. Res. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0043135425005482

20573 Yanyu Wei, Zekai Jin, Li Wang, et al., Optimization of acrylonitrile exhaust gas absorbent based on experimental and quantum computational chemistry, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/pii/S0167732225007366

20574 Zi-Hao Zhu, Xin-Yu Wu, Jian-Feng Lu, et al., MXene-Regulated Indium-Based Metal–Organic Framework Material for Electrochemical Reduction of CO2 into Pure Formic Acid Aqueous Solution, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c00541

20575 Maocai Yan, Xinfa Ding, Likun Zhao, et al., Mechanistic Insights into the Nonenzymatic Biosynthesis of Artemisinin and Related Natural Products: A Quantum Chemical Study, J. Chem. Inf. Model. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.5c00034

20576 Shengsheng Miao, Yifeng Sheng, Xu Xia, et al., A promising peanut shell-derived biochar via ultrasonic-assisted P/O codoping for simultaneous adsorption of cadmium(II) and tetracycline from aqueous solutions, J. Environ. Chem. Eng. (2025) https://doi.org/10.1016/j.jece.2025.116642 (Multiwfn was not properly cited!)

20577 S. Prince Makarios Paul, Nancy S. Abisha, Parimaladevi Duraisamy, et al., Electric field‑induced modulation of VX nerve agent binding on h‑BN nanotubes: a computational perspective, J. Mol. Model., 31, 138 (2025) https://doi.org/10.1007/s00894-025-06367-y

20578 Wijdene Nbili, Hitler Louis, Chioma B. Ubah, et al., Crystal structure analysis, hirshfield surface study, quantum chemical studies, and molecular docking investigations of a novel Cu(II) complex of 4-amino-6-methoxypyrimidine-based ligand, J. Iran. Chem. Soc. (2025) https://link.springer.com/article/10.1007/s13738-025-03204-0

20579 Kavinkumar Ravikumar, Milind Shrinivas Dangate, Imidazole and thiazole derivatives: Synthesis, characterization, and nonlinear optical properties, J. Mol. Struct., 1338, 142287 (2025) https://doi.org/10.1016/j.molstruc.2025.142287

20580 Yujie Dai, Zhihui Wang, Jianze Zhang, et al., Exceptional manganese cyclic utilization enabled by redox mediator-mediated Mn2+/MnO2 deposition/dissolution in a manganese-free acidic aqueous electrolyte, J. Power Sources, 642, 236923 (2025) https://doi.org/10.1016/j.jpowsour.2025.236923

20581 Areeg Sajjad, Sehrish Sarfaraz, Malai Haniti Sheikh Abdul Hamid, et al., Molecular insight into the role of benzotriazole nanocapsule to deliver anticancer drug in smart drug delivery system, Sci. Rep., 15, 12636 (2025) https://www.nature.com/articles/s41598-025-91719-0

20582 Fatemeh Mollaamin, Majid Monajjemi, Designing of Zinc Oxide/Zinc Sulfide Heterojunction Arrays as Potential Semiconductors for Promoting Safe Energy Storage in Eco-Friendly Batteries, Energy Storage (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/est2.70170

20583 Yuhan Chen, Chun Cao, Jianting Liu, et al., Achieving Atomic Surface of Ti-6Al-4V Alloys in Chemical Mechanical Planarization Using Phytic Acid as Corrosion Inhibitor, Chelator and pH Adjuster, Coll. Surf. A (2025) https://doi.org/10.1016/j.colsurfa.2025.136914 (Multiwfn was not properly cited!)

20584 Ahmad Khaleel AlOmari, DFT insights into assembling [8] MCPP with [14] pyridine nanobelts for amino acid sensing, J. Mol. Graph. Model. (2025) https://doi.org/10.1016/j.jmgm.2025.109056

20585 Alexander N. Isaev, Insight into the nature of the C… H-cl/Li-cl interactions in complexes of methane and ethane with hydrogen chloride and lithium chloride, Chem. Phys. Lett. (2025) https://www.sciencedirect.com/science/article/pii/S0009261425002325

20586 Shaozhe Huang, Yuxuan Cai, Jianhua Xiong, et al., Enhanced Degradation of Ciprofloxacin through an Intimately Coupled Photocatalysis and Biodegradation System: Performance and Mechanistic Insights, Proc. Safety Environ. Prot. (2025) https://www.sciencedirect.com/science/article/pii/S0957582025004409 (Multiwfn was not properly cited!)

20587 Chaochun Wei, Cuicui Ji, Keli Zong, et al., Identification of novel inhibitors targeting EGFR L858R/T790M/C797S against NSCLC by molecular docking, MD simulation, and DFT approaches, J. Mol. Graph. Model. (2025) https://www.sciencedirect.com/science/article/pii/S1093326325001123

20588 Jiawei Bao, Lu Li, Lanzhen Ban, et al., A novel efficient method for the simultaneous recycle of amygdalin and oil from bitter apricot kernels: Ultrasonication based on natural deep eutectic solvent, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/pii/S0167732225007597

20589 Sam Sushima M, Rajadurai Vijay Solomon, Shifting the Selectivity of Perethylated Pillar[5]arene through Functionalization toward the Separation of Isomers of Ethyltoluene – A DFT and Molecular Dynamics Study, Adv. Theory Simulat. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adts.202500277

20590 Hai-Chao Ren, Fan Jiang, Xiao-Yang Wu, et al., Anisotropic structural response and decomposition behaviors of Hexanitrostilbene under high pressure: Insights from ab initio calculations, Comput. Theor. Chem. (2025) https://www.sciencedirect.com/science/article/pii/S2210271X25001719

20591 Dong-Ping Chen, Wen Ma, Chun-Hong Yang, et al., Theoretical Study of the Synergistic Effect of Hydroxymethanesulfonic Acid With Ammonia/Methylamine/Dimethylamine/Water in the Clustering, Int. J. Quantum Chem. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.70038

20592 Zhengli Zhang, Zhao Ding, Xiang Guo, et al., End-Group Modulation in a High Electron Mobility Y-Series Nonfullerene Acceptor Achieved Based on the DFT Method, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.4c10273

20593 Likun Chen, Tian Gu, Jinshuo Mi, et al., Homogeneous polymer-ionic solvate electrolyte with weak dipole-dipole interaction enabling long cycling pouch lithium metal battery, Nat. Commun., 16, 3517 (2025) https://www.nature.com/articles/s41467-025-58689-3

20594 Pengcheng Li, Hongzhe Zhao, Zelin Liu, et al., A High-Toughness NDI-Based Fluorescent Polyurea Based on Gradient Energy Dissipation, Macromolecules (2025) https://pubs.acs.org/doi/full/10.1021/acs.macromol.4c02637 (Multiwfnw was not properly cited!)

20595 Xiaoxue Wu, Guoqing Liu, Fangyu Ren, et al., Substituent-induced modulation of competing dual-acceptor hydrogen bond in ESIPT-type HBT derivatives, Spectrochim. Acta A (2025) https://doi.org/10.1016/j.saa.2025.126247

20596 Yun-Jie Zhou, Jing-Qi Liu, Dong-Xiao Cao, et al., Acriflavine-based ionic covalent organic frameworks for adsorption-assisted photocatalytic reduction of hexavalent chromium, Chem. Eng. J. (2025) https://doi.org/10.1016/j.cej.2025.162634

20597 Hongyan Yang, Fei Pan, Lan Wang, et al., Hydrophobic group modification for constructing self-assembling antimicrobial peptide derivatives with superior antimicrobial performance, Chem. Eng. J. (2025) https://doi.org/10.1016/j.cej.2025.162645

20598 Chenyu Han, Bo Cheng, Zhen Fu, et al., Vinyl-Functionalized Linear Alkyl Chains in Nonfullerene Acceptors Enable 19.2% Efficiency and Stable As-Cast Organic Solar Cells, Angew. Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202501592

20599 Zhiyi Xu, Zhuofeng Sheng, Shaojuan Chen, et al., Selective Separation of Cyclopentane and Cyclohexane Derivatives with Molecular Size Differences by Polystyrene Divinylbenzene Resin DCE-3A, J. Environ. Chem. Eng., 13, 116652 (2025) https://doi.org/10.1016/j.jece.2025.116652 (Multiwfn was not properly cited!)

20600 Mengxin Guo, Shuo Wu, Bingfei Yan, et al., Theoretical Investigation on the Insertion Reaction of Nitrenoid HNLiF with CH3X (X = F, Cl, Br), Russ. J. Phys. Chem. A (2025) https://link.springer.com/article/10.1134/S0036024424703588

20601 Peihao Cheng, Yunhe Jin, Dongqi Wang, Shengyang Tao, Design and computational screening of high-energy, low-sensitivity bistetrazole-based energetic molecules, RSC Adv., 15, 11645 (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ra/d5ra01604e

20602 Anteng Dai, Xu Chen, Hengyu Li, et al., A novel non-aqueous biphasic solvent of PZ/AMP/NMF for CO2 capture: Solid-liquid phase change controllable, Chem. Eng. J., 512, 162595 (2025) https://doi.org/10.1016/j.cej.2025.162595 (Multiwfn was not properly cited!)

20603 Qi Zhao a, Lei Wen a, Mohammad Moniruzzaman, et al., Cloud point extraction of Sr (II) from simulated high-level liquid waste: Minimizing radioactive organic liquid volume, Chem. Eng. J., 312, 121673 (2025) https://doi.org/10.1016/j.ces.2025.121673 (Multiwfn was not properly cited!)

20604 Xiao-Meng Huang, Zhi-Wen Ji, Xun-Lei Ding, et al., Theoretical Study on Catalytic Ammonia Synthesis by Trimetallic Clusters with or without Sumanene Support, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp00926j/

20605 Yexiang Chen, Haihua Xu, M. Shahnawaz Khan, et al., Recent advances in layered double hydroxides for pharmaceutical wastewater treatment: A critical review, Crit. Rev. Environ. Sci. Technol. (2025) https://www.tandfonline.com/doi/abs/10.1080/10643389.2025.2488808

20606 Abiodun A. Ajibola, N´estor Cubill´an, Ludis Coba-Jim´enez, et al., Magneto-structural, Stabilizing Interactions, Thermal, and Molecular Docking Studies of Cu(II) Complexes with Sorbic and 3-Phenylpropanoic Acids and N-donor Ligands, J. Mol. Struct., 1338, 142346 (2025) https://doi.org/10.1016/j.molstruc.2025.142346

20607 Long Zhao, Benbo Zhu, Junjie Li, et al., Solubility of Fmoc-d-tryptophan in twelve mono-solvents: Solvent effects analysis, molecular simulation, model correlation and comparison with structurally similar substances, J. Mol. Liq., 428, 127553 (2025) https://doi.org/10.1016/j.molliq.2025.127553

20608 Xiao-Ze Ma, Xu Wang, Ting Chen, et al., Atmospheric corrosion of mild steel under thin oil film: emulsification, dispersion, and simulation of saline microdroplets in the oil phase, Corros. Sci., 252, 112942 (2025) https://doi.org/10.1016/j.corsci.2025.112942

20609 Tongge Xu, Chunguang Zhai, Ziyao Liu, et al., Room-temperature phosphorescence and anomalous piezochromism in molecular crystals enabled by iodine atomic orbital sharing, Nat. Commun., 16, 3550 (2025) https://www.nature.com/articles/s41467-025-58864-6

20610 Shihui Luo, Bingbo Guo, Yan Liu, et al., Deuteration-Based Design, Green Synthesis, and Insecticidal Activity of Hexacyclic Pyrazol-3-amide Derivatives as Insect Growth Regulators, J. Agric. Food Chem., 73, 9499 (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c09448 (Multiwfn was not properly cited!)

20611 Xuejie Zhang, Hui Li, Jianfeng Peng, et al., Boosting The Solid-State Luminescence of Phenazine Derivatives by Enhancing Intermolecular Hydrogen Bonds and π–π Interactions in Cocrystals, Chem. Asian J. (2025) https://aces.onlinelibrary.wiley.com/doi/abs/10.1002/asia.202500269

20612 Bin-shan Zhao, Chao Zhang, Zu-jia Lu, et al., Comparative study of two copper perchlorate hydrazide complexes: impact of coordination chemistry on laser sensitivity and energetic properties, CrystEngComm (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ce/d5ce00148j/

20613 Wenli Shao, Qi Yu, Wei Zhang, et al., Nitrogen-doped biochar from dealkalized lignin with hierarchical porous structure for the efficient degradation of sulfamethoxazole via peroxymonosulfate activation, J. Water Proc. Eng. (2025) https://doi.org/10.1016/j.jwpe.2025.107650 (Multiwfn was not properly cited!)

20614 Qi Song, Junfeng Wu, Wenli Zou, et al., Theoretical study on the core-excited states of the allyl using multi-reference methods with core–valence separation (CVS) approximation, J. Chem. Phys., 162, 154304 (2025) https://pubs.aip.org/aip/jcp/article/162/15/154304/3344139

20615 Bijoy Ghosh, Sanchaita Rajkhowa, Bitupon Borthakur, Exploring the chemistry of divalent P (I) compounds: An insight from theory, Polyhedron (2025) https://doi.org/10.1016/j.poly.2025.117561

20616 Xindong Yu, Shasha Liu, Ying Li, Shiling Yuan, Molecular Insights into the Controlled Release Process of Cyclodextrin-resveratrol Inclusion Complexes in the Stratum Corneum, Coll. Surf. B (2025) https://doi.org/10.1016/j.colsurfb.2025.114725

20617 Chunhai Yang, Jiandong Shi, Xiuli Hu, et al., Weak Interactions in TKX-50 Molecule Crystal, Prop. Explosive, Pyrotech. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.12042

20618 Yibo Guo, Xi Chen, Guchen Fang, A Convenient Strategy for Studying Antibody Aggregation and Inhibition of Aggregation: Characterization and Simulation, Pharmaceutics, 17, 534 (2025) https://doi.org/10.3390/pharmaceutics17040534

20619 Lei Wang, Lulu Dong, Jiajia Wu, et al., Insights into the fluorescence mechanism of a dual-signal probe based on α, β-unsaturated carbonyl group for detecting hydrazine, Theor. Chem. Acc., 144, 33 (2025) https://link.springer.com/article/10.1007/s00214-025-03189-2

20620 Bingshan Jiang, Caiwei Pang, Zichen Wang, et al., Adsorption performance on Thifensulfuron-methyl by novel efficient adsorbent derived from biochar of sugar beet residue, Coll. Surf. A (2025) https://doi.org/10.1016/j.colsurfa.2025.137007 (Multiwfn was not properly cited!)

20621 Iqra Kaifi, Shabbir Muhammad, Shamsa Bibi, et al., Optimizing Core Modifications for High-Performance D-A-D Molecular Systems: a Multi-Faceted Study on NLO Properties, Solvent Effects, Charge Transfer, and Photovoltaic Efficiency, Adv. Theory. Simulat. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adts.202500169

20622 Juhi Dutta, Akshay Kumar Sahu, Subhrakant Jena, Himansu S. Biswal, Methyl•••Methyl Interactions in Proteins: Insights from Structural and Computational Studies, J. Chem. Inf. Model. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.5c00401

20623 Mahmoud A. A. Ibrahim, Dina E. M. Mohamed, Khlood A. A. Abdeljawaad, et al., Structural and Energetic Insights into the Binding of L- and D-Arginine Analogs with Neuropilin-1 (NRP1): Molecular Docking, Molecular Dynamics and DFT Calculations, Cell Biochem. Biophys. (2025) https://link.springer.com/article/10.1007/s12013-025-01754-x

20624 Yue Wang, Xiaohe Wang, Saisai Wang, et al., Hydrophobic Imidazole-Based Ionic Liquids for Efficient Extraction of Furfural from Wood Pulp Waste Liquor: Extraction Study and Mechanism Analysis, J. Chem. Eng. Data (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jced.5c00104

20625 Siwei Chen, Fukuan Li, Zhihui Ma, et al., Enhanced hemicellulose retention in lignocellulosic biomass fractionation with ethylene glycol-regulated deep eutectic solvent, Biores. Technol. (2025) https://doi.org/10.1016/j.biortech.2025.132571

20626 Ankita Kothari, Binod Kumar Oram, Biman Bandyopadhyay, Matrix Isolation IR Spectroscopic Investigation of S–H···S–S H-Bond in H2S–Diethyl Disulfide Complex, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c07359

20627 Letian Zhang, Yadi Chen, Wende Wu, et al., Design, Synthesis, and Bioactivity Evaluation of Novel Indene Amino Acid Derivatives as Succinate Dehydrogenase Inhibitors, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.5c00009

20628 Mengqi Yan, Sen Li, Ruitong Du, et al., Extraction of glucosinolates from Raphani semen using natural green deep eutectic solvents combined with ultrasound-assisted techniques: process optimization, component analysis, and antibacterial activity evaluation, LWT (2025) https://doi.org/10.1016/j.lwt.2025.117814 (Multiwfn was not properly cited!)

20629 Huiping Jia, Yumeng Yang, Yimai Zhang, et al., Synergy of adsorption and photo catalysis in UiO-66/g-C3N4 Z-scheme photo catalyst for micropollutants DMP removal: performance, mechanisms, and LCA, Sep. Purif. Technol., 369, 133119 (2025) https://doi.org/10.1016/j.seppur.2025.133119

20630 Krishna, Lalit Kumar Saini, Mukesh Pandey, Computational Study of Complexation in LiH:nNH3 (n = 1–4) Clusters: An Interplay Among Hydrogen, Dihydrogen, and Lithium Bonds, J. Comput. Chem., 46, e70114 (2025) https://doi.org/10.1002/jcc.70114

20631 Peiying Li, Jinjin Hao, Shuang He, et al., Li+-migration influencing factors and non-destructive life extension of quasi-solid-state polymer electrolytes, Nat. Commun., 16, 3727 (2025) https://www.nature.com/articles/s41467-025-59020-w

20632 Claudia González, Mauro De Nisco, Reinier Lemos, et al., New Glycoconjugates Containing Selenium and Polyphenols. Stereoselective Synthesis by Pummerer-like Rearrangement, Eur. J. Org. Chem., 2025, e202500291 (2025) https://doi.org/10.1002/ejoc.202500291

20633 Zuobing Xiao, Haohua Feng, Yuanbin She, et al., Effects of lactic acid on the perception of volatile pyrazine aroma substances in Laimao baijiu and its molecular interaction mechanisms, Food Res. Int. (2025) https://doi.org/10.1016/j.foodres.2025.116481

20634 Zhi-Cong He, Tao Zhang, Wei Peng, Fei Ding, Protonation State Insights into the Influence of Biocatalytic Function for Acetylcholinesterase Mediated by Neonicotinoids, Biochemistry (2025) https://pubs.acs.org/doi/abs/10.1021/acs.biochem.5c00024

20635 Yanbo Liu, Shuo Wang, Maolin Li, et al., Efficient and green production of pH-responsive composite hydrogels loaded with drug nanocrystals via oiling-out crystallization without organic solvent, Chem. Eng. Sci., 312, 121695 (2025) https://doi.org/10.1016/j.ces.2025.121695

20636 Xiaohong Yang, Lin Chen, Guangyu He, et al., Chitosan-loaded coconut fiber for highly-enhanced heavy metal adsorption from wastewater, Sep. Purif. Technol., 368, 133105 (2025) https://doi.org/10.1016/j.seppur.2025.133105

20637 Qiong He, Hongkun Zhao, Pentoxifylline in sixteen pure solvents: Solubility, DFT calculation, and molecular dynamic simulation, J. Mol. Liq., 429, 127610 (2025) https://doi.org/10.1016/j.molliq.2025.127610

20638 Rapha¨el Vangheluwe, Carine Clavagu´era, Minh-Tue Truong, et al., Accelerating the Structure Exploration of Diverse Bi–Pt Nanoclusters via Physics-Informed Machine Learning Potential and Particle Swarm Optimization, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/6801231b50018ac7c5d7850e

20639 Yu Guo, Xinhe Zhang, Biaohua Chen, et al., π-Electron-driven ionic liquids to enhance lithium recovery from spent batteries: Experimental and mechanistic insights, AIChE J. (2025) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18860

20640 P. Pon Matheswari, J. Maria Libiyal, J. Ilavarasi Jeyamalar, et al., Spectral, Structural, and Theoretical Elucidation of a Novel Adenine-Based Crystalline Salt: Insights from NMR, XRD, DFT, NBO and NLO Studies, Optik, 330, 172351 (2025) https://doi.org/10.1016/j.ijleo.2025.172351

20641 Huixian Xu, Rui Ye, Ye Zhong, et al., Retinoid-loaded ionic liquid nanoparticles: Decreased irritation, enhanced transdermal delivery and synergistic anti-wrinkle, Appl. Mater. Today, 44, 102735 (2025) https://doi.org/10.1016/j.apmt.2025.102735 (Multiwfn was not properly cited!)

20642 Yijin Shu, Junjie Shao, Xiaoqiong Wu, et al., Nanoscale palladium-Mo6S8/carbon nanowires toward efficient electrochemical hydrogen evolution and hydrogen peroxide detection, J. Coll. Interf. Sci., 693, 137640 (2025) https://doi.org/10.1016/j.jcis.2025.137640

20643 Xiong Li, Renli Xu, Gang Li, et al., Theoretical Investigations of Intra- and Inter- Interactions of Wogonin and Wogonoside, Int. J. Quantum Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.70048

20644 Sai Geng, Shiyuan Niu, Mingming Han, et al., In-situ synergistic effect of CO2 cycloaddition reactions over bifunctional Ce-SBA-15/NH3I heterogeneous catalysts without co-catalysts: A combination of kinetic and theoretical research, Chem. Eng. J., 513, 162646 (2025) https://doi.org/10.1016/j.cej.2025.162646 (Multiwfn was not properly cited!)

20645 Quan Lin, Xiaokun Fu, Wenhao Jia, et al., Photochemical transformation of benzalkonium chloride in seawater, J. Hazard. Mater., 493, 138312 (2025) https://doi.org/10.1016/j.jhazmat.2025.138312

20646 Xinlin Chen, Jin Huang, Jing Zhao, et al., Destruction of sludge floc and extracellular polymeric substances structure by natural deep eutectic solvent with thermal treatment assistant for synergistic promotion of dewaterability and protein recovery from waste-activated sludge, J. Environ. Chem. Eng., 13, 116702 (2025) https://doi.org/10.1016/j.jece.2025.116702

20647 Liandi Guan, Wanting Hu, Shiyu Zhang, et al., A dual-response fluorescent probe Rh-O-QL for simultaneous monitoring NAD(P)H and pH during mitochondrial autophagy, Chem. Commun. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cc/d5cc00961h

20648 Anjana Sreekumar, C. Raksha, Ajil R. Nair, Akhil Sivan, Advancing fluoride ion sensing with a fluorene-derived fluorophore: A comprehensive experimental and computational study, Spectrochim. Acta A, 339, 126268 (2025) https://doi.org/10.1016/j.saa.2025.126268

20649 Bijan K Pau, Red- and Blue-Shifting Hydrogen Bonds of Cyclic Ketones of Varying Ring-Size with HF and CHF3: Comparison of the Results of B3LYP, O3LYP and M06-2X Functionals, ChemPhysChem (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202500057

20650 Qiyang Cheng, Sisi Liu, Yanzheng He, et al., Multivariate covalent organic frameworks with tailored electrostatic potential promote nitrate electroreduction to ammonia in acid, Nat. Commun., 16, 3717 (2025) https://www.nature.com/articles/s41467-025-59052-2

20651 Abdelali Staoui, Abdennacer Idrissi, Zouhair El Fakir, Said Bouzakraoui, Efficient Thiophene-Based Hole Transport Materials Containing Amide Groups as Bridges and Thiophene Derivatives as Acceptors for Perovskite Solar Cells, ACS Appl. Energy Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsaem.5c00092

20652 Changjin Guo, Yu Tan, Jiajun Zhu, et al., High quality CuInP2S6 single crystal for intrinsic electric property, J. Materiomics. (2025) https://doi.org/10.1016/j.jmat.2025.101067

20653 Huimin Zhou, Xueqian Liu, Changqing He, et al., Reconfiguration of intermolecular hydrogen bond for viscosity reduction of heavy oil, Chem. Eng. Sci. (2025) https://doi.org/10.1016/j.ces.2025.121696

20654 Min Ding, Duoduo Yuan, Long Zhao, et al., Determination of Thiourea Solubility in 12 Different Monosolvents and Its Comparison with Structurally Similar Substances: Solvent Effect Analysis, Molecular Simulation, and Model Correlation, J. Chem. Eng. Data (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jced.5c00034

20655 Ruihan Yang, Lu Li, Shulin Gao, et al., Asymmetric and Symmetric S-zig-zag-Fused BODIPYs: Synthesis and Photophysical and Oxidative Properties, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.5c00508

20656 Chengmin Gui, Minghao Song, Qinghua Liu, et al., Rational screening of deep eutectic solvents for the removal of halogenated volatile organic compounds, AIChE J. (2025) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18858

20657 Zhongxiao Sun, Zhiyong Xu, Jinyu Wang, et al., Temperature optimal control and entropy–enthalpy compensation phenomenon in the CO2 capture with DEA/PEG200 as absorbent, AIChE J. (2025) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18857

20658 Hsiao-Yang Hsi, George Hsiao, Shih-Wei Wang, et al., Polyketides from a marine medicinal brown alga-derived fungal strain Hypomontagnella monticulosa SC1047, Phytochem., 236, 114508 (2025) https://doi.org/10.1016/j.phytochem.2025.114508

20659 Mengru Liu, Conglun Xu, Haoran Zhao, et al., Visible Light Induced Ultra-High Adhesion Enhancement by Carbene O─H and C─H Bonds Insertion, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202504765

20660 Golfer Muedas-Taipe, Michael Badawi, Angélica María Baena-Moncada, Miguel Ponce-Vargas, Rational design of electrochemical sensors based on quinone derivatives adsorbed on graphene for the detection of [Cd(CN)4]2−, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cp/d5cp00218d

20661 Lifang Yan, Xingman Liu, Yue Huang, et al., Theoretical analysis of the characteristics of a BeMgCu4 cluster and its implications for CO2 activation, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj00619h/

20662 Lingtong Li, Zhaoyang Chen, Jiajun Zheng, et al., Zinc-doped mesoporous MoC/Mo2C heterojunction electrocatalyst for efficient hydrogen evolution, J. Power Sources, 643, 237030 (2025) https://doi.org/10.1016/j.jpowsour.2025.237030

20663 Jing Huang, Shurui Cao, Tongchao Xia, et al., Efficient MSPE based on MBCZ@DES composite coupled with LC-MS/MS for determining methcathinone in water and visualization mechanism study by density functional theory calculation, Microchem. J., 213, 113653 (2025) https://doi.org/10.1016/j.microc.2025.113653

20664 R. B. Nadr, Y. H. Azeez, R. A. Omer, et al., 2-Iminothiazolidin-4-one Derivatives: Synthesis, Characterization, and Quantum-Chemical Calculations, Russ. J. Org. Chem., 61, 292 (2025) https://link.springer.com/article/10.1134/S1070428023603035

20665 Giovanni Rodrigues Morselli, Frederik Philippi, Pedro Henrique de Paula Sabanay, Is the DBU–CO2 adduct stable in ionic liquid media? Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp00899a/

20666 Fang Xiao, Jiahao Dong, Rongchao Zhu, et al., Zero- Fluorescence Probe for Ultrasensitive and Specific Detection of Hydrazine by Regulating the Electron-Accepting Strength, Anal. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.5c00343

20667 Yu-Chen Qiu, Yue-Jian Yang, Shi-Jie Ge, et al., Modification at the C1 Site of Spiro-structure to Achieve Violet-blue Emission, Asian J. Org. Chem. (2025) https://aces.onlinelibrary.wiley.com/doi/abs/10.1002/ajoc.202500258

20668 Lin Han, Youshi Lan, Xingda Zhang, et al., Through-Space Electron Effect Regulated Selective Expression of Ultralong Organic Room Temperature Phosphorescence and Photochromism, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.5c04301

20669 Kelly F. P. Laeber, Letícia M. Prates, Leonardo Baptista, Maurício T. M. Cruz, Study of the Electronic Structure of Coronene Doped with Nitrogen Atoms and Its Effect on CO2 Capture, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.4c11531

20670 Qiyin Ran, Xinjian Wang, Guimin Zhao, et al., U-shaped configuration design of host materials for solution-processed organic light-emitting diodes, J. Mater. Sci., 36, 668 (2025) https://link.springer.com/article/10.1007/s10854-025-14748-5

20671 Laudenor Amorim, Renato Veríssimo de Oliveira, Lucas Lima Bezerra, et al., Theoretical Study of Fe3+ and Ni2+ Ion Interactions in Ethaline as the Deep Eutectic Solvent and Water Solutions Using Molecular Dynamics, Quantum Theory of Atoms in Molecules, and Non-Covalent Interactions, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.4c08992

20672 Runmo Wang, Yu Zhang, Chengbin Ma, et al., A High-Voltage Organic Cathode Enabled by a Continuous Electronegativity Zone in Aqueous Zinc-Organic Batteries, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202505318

20673 Ferdos Ariafard, Morteza Rouhani, Seyed Amin Mirmohammadi, Aromaticity monitoring during the donor-acceptor coordination of pyrosilicate, pyrophosphate, and pyrosulfate anions to a new designed anion receptor, Phosphorus, Sulfur, and Silicon and the Related Elements (2025) https://www.tandfonline.com/doi/abs/10.1080/10426507.2025.2490163

20674 hun-Lin Sun, Jun Li, Fu-Kang Yuan, et al., A Two-Photon Excited Organic Laser Material for Nano-Theranostics, Laser Photonics Rev. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/lpor.202500299

20675 Wei Gong, Kaiyu Jiang, Ting-qi Yang, et al., Lipid-Derived Electrophiles Modify Proteins and Alter Their Interfacial Behavior: The Distinct Mediating Role of the Interface, ACS Nano (2025) https://pubs.acs.org/doi/abs/10.1021/acsnano.4c17439

20676 Hongyi Chen, Zunyun Jiang, Ziyun Mai, et al., Design, Synthesis, Antifungal Evaluation, and Action Mechanism of Novel l-Carvone-Based Derivatives as Potential Succinate Dehydrogenase Inhibitors, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c10500

20677 Yang Long, Liming Tai, Shi Yan, et al., Degradation mechanism of decabromodiphenyl ether: Reaction with reactive radicals and formation chemistry of polybrominated dibenzo-p-dioxins and dibenzofurans, J. Anal. Appl. Pyrol. (2025) https://doi.org/10.1016/j.jaap.2025.107139

20678 Jian Cai, Yongqi Li, Anfei Wang, et al., Breaking the Solubility Limit of Sodium Difluorophosphate with Anion Receptor: Enabling High-Voltage, Zero-Gas-Emission Sodium-Ion Pouch Cell, Energy Storage Mater., 78, 104263 (2025) https://doi.org/10.1016/j.ensm.2025.104263

20679 Guanqi Yu, Qianlan Zhuo, Chuan Wang, Development of an Interpretable QSAR Model for Predicting Acute Oral Toxicity of Organophosphates in Rats Based on GA-MLR Algorithm, J. Environ. Sci. Health B (2025) https://www.tandfonline.com/doi/abs/10.1080/03601234.2025.2489259

20680 Junyan Wei, Shengnan Zhang, Boying Liu, et al., Enhancing the catalytic activity of aluminum oxide for permanganate oxidation of phenols by N-doping and hydration, Appl. Catal. B, 374, 125386 (2025) https://doi.org/10.1016/j.apcatb.2025.125386

20681 Buwei Tian, Xiaoyu Li, Min Zhang, Theoretical Studies on the Structure and Properties of Bisubstituted Derivatives of Curcumin, Adv. Theory Simulat. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adts.202500009

20682 Ying Liu, Xiaoyu Su, Peidi Fan, et al., Computationally-assisted wearable system for continuous cortisol monitoring, Sci. Bulletin (2025) https://doi.org/10.1016/j.scib.2025.03.060 (Multiwfn was not properly cited!)

20683 Nahed H. Teleb, Mahmoud A.S. Sakr, Ghada M. Abdelrazek, Functionalized Silicon Carbide Quantum Dots for Enhanced NH₃ Gas Sensing: Structural, Electronic, and Optical Insights, Mater. Today Commun., 46, 112550 (2025) https://doi.org/10.1016/j.mtcomm.2025.112550

20684 Jun-Jie Hu, Shang-Ke Yu, Chao Yin, et al., Sorption and mechanisms of legacy and emerging per-and polyfluoroalkyl substances (PFASs) on different particle size fractions of marine sediments, Environ. Res., 278, 121643 (2025) https://doi.org/10.1016/j.envres.2025.121643

20685 Xiaohe Hou, Jianlong Cong, Shiwen Gong, et al., Dual-functional additives enabling a high-performance silicon–carbon composite anode in pouch cells at high temperatures, J. Mater. Chem. A (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ta/d5ta00745c/

20686 Gheorghe Falca, Elyas S. Fallatah, Ismail Abdulazeez, Othman Charles S. Al Hamouz, Effective mercury removal by a new imidazole-functionalized polyamide for wastewater treatment: experimental and theoretical studies, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj00300h/

20687 Haiwei Wang, Chunling Mao, Heng Ye, et al., Lignocellulosic herbal waste-derived hydrochar composites for activating peroxodisulfate in visible light photocatalytic degradation of minocycline, Int. J. Biol. Macromol., 310, 143195 (2025) https://doi.org/10.1016/j.ijbiomac.2025.143195

20688 Nana Meng, Jiasheng Lu, Jianfen Zhou, et al., Improved Immunocompatibility of Active Targeting Liposomes by Attenuating Nucleophilic Attack of Cyclic RGD Peptides on Complement 3, Biomater., 321, 123350 (2025) https://doi.org/10.1016/j.biomaterials.2025.123350

20689 Xiaolong Gao, Luchen Ai, Hongyang Chen, et al., Single Cerium Atom Catalyst-Activated Persulfate Catalysis for Doxycycline Degradation: The Significant Role of Cerium Atoms, Coll. Surf. A, 718, 136976 (2025) https://doi.org/10.1016/j.colsurfa.2025.136976

20690 Chang'an Wang, Zuoshuai Xi, Tao Ban, et al., Synergistic regulation of the Co microenvironment in MOF-74 for olefin epoxidation via lanthanum modification and defect engineering, J. Mater. Chem. A (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ta/d5ta01712b/

20691 Monalisha Sarma, Juhi Dutta, Manabendra Sarma, Deciphering the Underlying Mechanism of Anion Binding by Asymmetrical Squaramide-Based Dipeptides, J. Phys. Chem. B (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5c01361

20692 Saadia Haq, Muhammad Khalid, Ataualpa Albert Carmo Braga, et al., Design and evaluation of indacenothienothiophene based functional materials for second and third order nonlinear optics properties via DFT approach, Sci. Rep., 15, 13262 (2025) https://www.nature.com/articles/s41598-025-96902-x

20693 Ruoxin Zhang, Hongsheng Lu, Lingyan Wei, et al., Self-Assembly at Oil–Water Interfaces Driven by Solubility Differences and Polar–Hydrophobic Interactions: An Insight into a Highly Mechanical Performance Gel with Gradients, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5c00131

20694 Williams García-Argote, Erika Medel, Diego Inostroza, et al., From Aromatic Motifs to Cluster-Assembled Materials: Silicon–Lithium Nanoclusters for Hydrogen Storage Applications, Preprints (2025) https://doi.org/10.20944/preprints202504.1420.v1

20695 Li-Ping Cui, Shu Zhang, Yue Zhao, et al., Tunable multi-electron redox polyoxometalates for decoupled water splitting driven by sunlight, Nat. Commun., 16, 3674 (2025) https://www.nature.com/articles/s41467-025-58622-8

20696 Raúl Mendoza-Báez, Dolores Garcia-Toral, María Teresa Romero de la Cruz, et al., Quantum Chemical Studies on the Structural, Electronic, and Vibrational Properties of Boron Carbonitride Nanotubes, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.4c09158

20697 Supin Zhao, Ke Gong, Zhexuan Song, et al., Exploring the Linear Energy Relationships between Activation Energy and Reaction Energy under an Electric Field, J. Chem. Theory Comput. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jctc.5c00225

20698 Yury V. Torubaev, Ivan V. Skabitskiy, Mariela J. Pavan, Doron Pappo, Twisting the Propotypic Molecules of Ph–C≡C–Ph, Ph–CH═CH–Ph, and Ph–N═N–Ph through Cocrystallization, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/full/10.1021/acs.cgd.5c00106

20699 Haonan Cheng, Wenbo Wang, Yun Zeng, et al., Thermal Cα–C6 Cyclization of Enediynes, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c03124

20700 Xiping Zhu, Zhijun Cao, Huake Liu, Shaohui Zheng, Utilizing hybridization effects to tune morphology and electron mobility of Y6 through asymmetric small- and large-scale modifications of terminal groups, J. Chem. Phys. 162, 164104 (2025) https://pubs.aip.org/aip/jcp/article/162/16/164104/3344861

20701 Shuaishuai Man, Xinyu Liu, Volker Presser, et al., Degradation of microplastics by electrocoagulation technology: Combination oxidation and flocculation effects, J. Hazard. Mater., 493, 138379 (2025) https://doi.org/10.1016/j.jhazmat.2025.138379 (Multiwfn was not properly cited!)

20702 Reza Umami, Fitri Aulia Permatasari, Ferry Iskandar, Amino Groups Effect on the Phosphorescence Carbon Dots: DFT Study, J. Phys, 2980, 012032 (2025) https://doi.org/10.1088/1742-6596/2980/1/012032

20703 Meiqi Xu, Wen-Shuai Dong, Qamar-un-Nisa Tariq, et al., Hydrogen-Free Explosive of N-Azo-Bridged 1,2,4-Triazole: A Novel Nitrogen-Chain-Extended Compound with Exceptional Energy Performance, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/full/10.1021/acsami.5c02609

20704 Yanan Li, Jie Yang, Jiaqi Wang, et al., Oxidative degradation of fluoroquinolone antibiotics by ferrate (VI): Kinetics, reaction mechanism, and theoretical calculations, Chem. Eng. J. (2025) https://doi.org/10.1016/j.cej.2025.162970

20705 Bo Jin, Miao Yan, Lin-Yan Feng, et al., Li4F4−: Planar tetracoordinate fluorine in a highly viable binary mono-anionic cluster, J. Chem. Phys., 162, 164301 (2025) https://pubs.aip.org/aip/jcp/article/162/16/164301/3344869

20706 Ruohui Zhang, Wei Zhou, Di He, et al., AD–π–A featured type-I photosensitizer with NIR-II fluorescence emission for imaging-guided synergistic PDT and PTT cancer therapy, Dyes Pigments (2025) https://doi.org/10.1016/j.dyepig.2025.112851

20707 Jun Tu, Qiuru Chen, Siyu Ke, et al., Enhanced Adsorption of Neonicotinoids by MnCl₂ and H₃PO₄ Co-Modified Corn Stover Biochar: Performance and Mechanism Analysis, J. Environ. Chem. Eng. (2025) https://doi.org/10.1016/j.jece.2025.116709

20708 Ganlin Liu, Xiangyu Zhang, Bohan Wang, et al., Conductivity of Electropolymerized Thiophene Films: Effect of Fused-Ring Thiophenes as the Monomer, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/full/10.1021/acsami.5c01664

20709 Hongfei Yang, Hao Wen, Yu Si, et al., Computer-aided precise hapten design strategy for the monospecific detection of altrenogest: Experimental validation and analysis of the molecular recognition mechanism, Food Chem. (2025) https://doi.org/10.1016/j.foodchem.2025.144482

20710 Yuanyuan Yin, Jian Zhang, Chengshan Ji, et al., Flexible Silver-Metal-Organic Framework Probe for Highly Sensitive and Visual Detection of Tetracycline Hydrochloride in Freshwater Fish, Talanta (2025) https://doi.org/10.1016/j.talanta.2025.128200

20711 Fatemeh Vaziri Alamdarloo, Mojtaba Alipour, Heterofission-induced room temperature phosphorescence from range-separated hybrids: in search of the qualified blending components, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d4cp04643a/

20712 Jianxin Li, Songhang Zhang, Kai Wang, et al., Molecular dynamics simulation of the impact of small molecules in coal on CH4 adsorption, diffusion, and micromechanical properties, Physics of Fluids, 37, 046629 (2025) https://pubs.aip.org/aip/pof/article/37/4/046629/3344976

20713 DanDan Luo, Tianying Peng, Saiwen Liu, et al., Ultrasensitive and selective nanomolar detection of quercetin in 12 complex food matrices via 3D hierarchical SiO₂@ MoS₂/MXenes heterostructured sensor, Food Chem. (2025) https://doi.org/10.1016/j.foodchem.2025.144462 (Multiwfn was not properly cited!)

20714 Yan-Ting Huang, Hao Zheng, Jun-Zhe Dong, et al., Balance Between Energy Migration and Thermal Quenching: Solid Solution Strategy to Highly Boost the Quantum Yield of Copper(I)-Iodide Cluster, Adv. Opt. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adom.202500522

20715 Manvir Kaur, Manpreet Singh, Rajwinder Kaur, et al., Surfactant Free Microemulsions as Fluid Scaffolds for Thermal Stabilization of Lysozyme, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cp/d5cp00678c (Multiwfn was not properly cited!)

20716 Jia-Cheng Lv, Yu Qiu, Dan-Mei Liang, et al., Unilateral Surface-Crystal-Engineering Induced Dual-Bionic Janus Multifunctional Wound Dressing for Infected Burn Wound Healing, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202503517 (Multiwfn was not properly cited!)

20717 Zehao Li, Zixuan Wang, Lulu Zhang, et al., A strategy of extracting and purifying the α-terpineol obtained from the Penicillium digitatum biotransformation of limonene, Prep. Biochem. Biotech. (2025) https://www.tandfonline.com/doi/abs/10.1080/10826068.2025.2494102

20718 Huibin Shan, Wei Zhao, Ji Wang, et al., Manipulating the Isomerization of a Tris-azobenzene Cage by Anion Binding, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c04399

20719 Ao You, Yuhui Li, Xinlang Yang, et al., Conformational equilibrium of aminoethanol in the gas phase and in solution driven by intra- and intermolecular interactions and solvent polarity, J. Chem. Phys., 162, 164309 (2025) https://pubs.aip.org/aip/jcp/article/162/16/164309/3345102

20720 Manzhen Li, Likang Lu, Yaoyao Guo, Self-assembly of paclitaxel derivative and fructose as a potent inducer of immunogenic cell death to enhance cancer immunotherapy, Mater. Today Bio, 32, 101793 (2025) https://doi.org/10.1016/j.mtbio.2025.101793

20721 Seifeddine Sellami, B.S Chethan, Chahra Bouchameni, Ouahida Zeghouan, Orange to Green light emission by Novel ionic compound based on Cd (II), J. Mol. Struct. (2025) https://doi.org/10.1016/j.molstruc.2025.142474

20722 Li-Yang Fan, Xue-Tao Li, Xi-Xi Luo, et al., Data-Driven Prediction of Reactivity and Additive Selection for C(sp2)–(Hetero)atom Bond Couplings in an Adaptive Dynamic Homogeneous Catalysis, Chem. Eur. J. (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202500935

20723 Qiaoji Tian, Li Hao, Qian Zhang, et al., Deciphering the calcium-binding mechanism of a novel cod bone-derived peptide: A synergistic experimental and computational analysis, Food Chem. Int. (2025) https://doi.org/10.1016/j.foodres.2025.116490 (Multiwfn was not properly cited!)

20724 Haili Chen, Xiaowei Huang, Yongqiang Shi, et al., Electrochemical Sensing toward Noninvasive Evaluation of High-Starch Food Digestion via Point-of-Use Monitoring Glucose Level in Saliva, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/full/10.1021/acs.jafc.5c02597 (Multiwfn was not properly cited!)

20725 Hossein Sabet-Sarvestani, Shadi Bolourian, Fereshteh Hosseini, et al., Exploring CO2 activation mechanisms with triphenylphosphine derivatives: insights from energy decomposition and deformation density analyses, RSC Adv., 15, 12917 (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ra/d5ra00804b

20726 Hui-yu Zhang, Luis Leyva-Parra, Li-juan Cui, et al., Double aromaticity in the triplet ground state of Be2©Be6H6: A 4π Baird and 6σ Hückel electron system, J. Chem. Phys., 162, 164308 (2025) https://pubs.aip.org/aip/jcp/article/162/16/164308/3344989

20727 Christopher Gort, Gustavo T. Feliciano, Alexander A. Auer, et al., The role of iron in the electronic configuration of mixed nickel iron oxides for the oxygen evolution reaction, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cp/d5cp00386e

20728 Kaiqiang Huang, Kaidi Wu, Yingying Cheng, Mengzhu Chen, Study on the ground-state to excited-state charge characteristics of bipolar and n-type bisisoindigo-based DA conjugated polymers, Pigment Resin Technol. (2025) https://www.emerald.com/insight/content/doi/10.1108/prt-11-2024-0119/full/html

20729 Panfeng Chuai, Ziqi Hu, Yang-Rong Yao, et al., Lanthanide–nickel molecular intermetallic complexes featuring a ligand-free Ni2− anion in endohedral fullerenes, Nat. Chem. (2025) https://www.nature.com/articles/s41557-025-01802-2

20730 Thiago Soares Silva, Murielly Fernanda Ribeiro Bihain, Anna Karla dos Santos Pereira, Douglas Henrique Pereira, Computational study of bisphenol A adsorption on reduced graphene oxide: interactions, energies, pH effects, and adsorption mechanisms, J. Nanopart. Res., 27, 121 (2025) https://link.springer.com/article/10.1007/s11051-025-06318-x

20731 Yang Song, Yangyang Zhao, Zhengnan Zhou, et al., Experimental and Theoretical Studies of Novel Cadmium(II) N2O-Schiff Base Complexes: Synthesis, Spectroscopic Characterization, X-ray Crystal Structure, and Fluorescent Properties, J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04323-w

20732 Chengbo Ma, Jun Wang, Xiaomei Liu, et al., Enhanced Fe(III)/Fe(II) Cycle by Lattice Sulfur for Continuous Fenton Reactions, Environ. Sci. Technol. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c12824

20733 Ibrahim H. Eissa, Alaa Elwan, Mustafa A. Al-Qadhi, Targeting VEGFR-2 in breast cancer: synthesis and in silico and in vitro characterization of quinoxaline-based inhibitors, RSC Adv., 15, 12896 (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ra/d5ra00526d (Multiwfn was not properly cited!)

20734 Hao Luo, Ze-Kai Li, Zhuo-Wei Zhang, et al., The halogen(i) complex of astatine: a theoretical perspective on structural and bonding properties, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d4cp04903a/

20735 Robert Franke, Jiali Liu, Helfried Neumann, et al., Palladium-catalyzed ethylene methoxycarbonylation using bidentate phosphines: How the stereochemistry of the ligand affects the catalyst's activity, Chem. Eur. J. (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202500476

20736 Hui-ting Xu, Xiao-wei Jiang, Yu-jie Song, Bin Gu, Theoretical study of the sequence-dependent distribution of Na+ ions around DNA, Results Chem. (2025) https://doi.org/10.1016/j.rechem.2025.102290

20737 Haoxiang Zhao, Lixuan An, Daning Zhang, et al., Unveiling Synergistic Interface Effects on Charge Trapping Regulation in Polymer Composite Dielectrics through Multiscale Modeling, J. Phys. Chem. B (2025) https://pubs.acs.org/doi/full/10.1021/acs.jpcb.4c08661

20738 Swapnil Goswami, Aniruddha Ganguly, Analysis of Non-Covalent Interactions Present within a Series of Nucleobase Dimers from the Perspective of Quantum Topology and Aromaticity, Adv. Theory Simulat., 2025, 2500121 (2025) https://advanced.onlinelibrary.wiley.com/doi/epdf/10.1002/adts.202500121

20739 Zhichao Gong, Guangbo Kang, Yu Cao, et al., Flexible Regulation of Optical Properties Based on Structure Size-Driven Intermolecular Interactions for Phototherapy, Adv. Sci., 2025, 2501468 (2025) https://advanced.onlinelibrary.wiley.com/doi/10.1002/advs.202501468

20740 Rachid Chebaki, Lynda Golea, Youcef Boumedjane, et al., Computation-guided design and synthesis of substituted-benzamide Schiff-base derivatives, Mater. Chem. Phys. (2025) https://doi.org/10.1016/j.matchemphys.2025.130949

20741 Xu Zhao, Hongxia Zhou, Yifa Du, et al., Study the weak interaction between isoamylol and boric acid based on MD simulation and DFT calculation, J. Mol. Liq. (2025) https://doi.org/10.1016/j.molliq.2025.127660

20742 Li Qin, Haozheng Jiao, Yu Wang, et al., Celastrol-loaded metal-phenolic nanozymes integrated microneedles with ROS scavenging and anti-inflammatory activities for psoriasis treatment, Asian J. Pharm. Sci. (2025) https://doi.org/10.1016/j.ajps.2025.101062

20743 Raed Ghazi Abdulsahib Al-Farhan, Morteza Rouhani, Donor-acceptor complexes of a new beryllium-carbon superatom cluster with noble gases, J. Organomet. Chem. (2025) https://doi.org/10.1016/j.jorganchem.2025.123678 (Multiwfn was not properly cited!)

20744 Yichen Li, Jie Zhang, Xinxin Wang, et al., Amino functionalization of covalent organic frameworks for enhancing adsorption capacity of radioactive iodine, Chem. Eng. J. (2025) https://doi.org/10.1016/j.cej.2025.163043 (Multiwfn was not properly cited!)

20745 Eya Toumi, Nour Elleuch, Sergiu Shova, Mohamed Boujelbene, Light-Emitting of 1D Bismuth-Based Organic-Inorganic Hybrid Material: Synthesis, Physicochemical characterization, DFT Calculations and Optical Properties, J. Mol. Struct. (2025) https://doi.org/10.1016/j.molstruc.2025.142481 (Multiwfn was not properly cited!)

20746 Han Tang, Zhenghua Wang, Andrew Hursthouse, Photodegradation of polychlorinated Biphenyls (PCBs) in surfactant solutions: experimental and theoretical Insights into dechlorination pathways, Coll. Surf. A, 719, 137047 (2025) https://doi.org/10.1016/j.colsurfa.2025.137047

20747 Sneha Anna Sunny, Megha Joseph, Abdullah Yahya Abdullah Alzahrani, et al., Molecular Level Non-Covalent Interactions Between Celecoxib and Valdecoxib and Some Common Polar Solvents, Adv. Theory Simulat. (2025) https://doi.org/10.1002/adts.202500281

20748 Hui Luo, Yaqiong Wang, Weiwei Xuan, Jiansheng Zhang, Study on CO2 Gasification Mechanism of Bituminous Coal Coke by In-situ Measurement and DFT Calculation, Surf. Interf. (2025) https://doi.org/10.1016/j.surfin.2025.106560 (Multiwfn was not properly cited!)

20749 Sifan Cao, Yuan Liu, Yuwan Du, et al., Monitoring Amphetamine and Methamphetamine Mixtures Based on Deep Learning Involves Colorimetric Sensing, Anal. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.5c00915

20750 Lingling Dong, Yuying Du, Meina Zhang, et al., Improving the fluorescence brightness of NIR-II fluorophore via intramolecular covalent bond locking: A theoretical perspective, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp00772k/

20751 Pengfei Cheng, Haoli Qin, Junxia Cheng, et al., Mechanisms of degradation of polycyclic aromatic hydrocarbons by biochar and biochar-mineral composites in the dry system, Appl. Catal. O, 203, 207047 (2025) https://doi.org/10.1016/j.apcato.2025.207047 (Multiwfn was not properly cited!)

20752 D Hema, BS Chethan, NK Lokanath, et al., Synthesis, Structural analysis and Computational studies of two novel coumarin derivatives: An in-silico evaluation of snake venom inhibition properties, J. Mol. Struct. (2025) https://doi.org/10.1016/j.molstruc.2025.142493

20753 Qiyu Chen, Ruipeng Shen, Liangying Mi, et al., Imaging of sulfhydryl fluctuations in mouse models of drug-induced liver injury via a novel near-infrared fluorescence probe, Spectrochim. Acta A (2025) https://doi.org/10.1016/j.saa.2025.126289 (Multiwfn was not properly cited!)

20754 Guangle Wang, Zhiguo Song, Youwang Zhang, et al., Solid-liquid phase equilibria and thermodynamic properties of 3, 4-dimethoxyphenylacetonitrile in fourteen monosolvents, J. Ind. Chem. Soc. (2025) https://doi.org/10.1016/j.jics.2025.101727

20755 Juanjuan Liu, Tao Sui, Yongcai Zhang, et al., Mechanistic and Kinetic Insights into Hydroxyl Radical-Mediated Tetracycline Transformation in Photocatalytic Oxidation Processes, Catalysts, 15, 420 (2025) https://doi.org/10.3390/catal15050420

20756 Yang Qin, Meng Wu, Junjun Xiang, et al., Enhancing Room-Temperature Spin Lifetimes in Molecular Semiconductors by Designing Intramolecular Dipole Orientations, Adv. Mater. (2025) https://doi.org/10.1002/adma.202500521

20757 Sheng-song Li, Shuai Hou, Yong Liu, et al., Study on pyrolysis behaviors and mechanism of N-(4-hydroxy-3-methoxybenzyl) nonanamide, Thermochim. Acta (2025) https://doi.org/10.1016/j.tca.2025.180016

20758 Shuai Zhao, Jia-Xuan Zhang, Lei Wang, et al., Stepwise Epitaxial Growth of Core–Shell Organic Crystals for Advanced Dual-Emission Optical Applications, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c01841

20759 Xuehui Zhang, Qing Sun, Yuan Chen, et al., Efficient extraction of essential oil compounds from agarwood using low eutectic solvents assisted by molecular simulation, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225008554

20760 Congcong Huang, Yishi Li, Juan Li, Mechanistic Insights into Ni–Al Co-Catalyzed Alkyne Carbophosphination Enabled by C–P Bond Activation, Org. Chem. Front. (2025) https://doi.org/10.1039/d5qo00453e

20761 Jie Jiang, Yixin Xiao, Yongfa Diao, Quantitative contribution of defective benzene on brominated high-sulfur petroleum coke to remove gaseous mercury: experimental and density functional theory study, Coll. Surf. A, 719, 137030 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725009331

20762 Yao Zhang, Jia Liu, Ao-Hua Wang, Shi-Bo Cheng, On the structures, electronic properties, and hydrogen dissociation of the noble-metal-free molybdenum carbide clusters, Chem. Phys. Lett. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009261425002714

20763 Ying Wang, Liang Chen, Xin Chen, et al., Overlooking the effect of alcohol quenchers can mislead mechanistic understanding in ferrate-based advanced oxidation processes, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625017903

20764 Tarek E. Khalil, Dina A. Khalil, Hemmat A. Elbadawy, et al., An integrated experimental and computational study of modified biochar using biomass waste for the effective extraction of hazardous Cr (VI) from aqueous solutions, J. Water. Proc. Eng., 74, 107805 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2214714425008773 (Multiwfn was not properly cited!)

20765 Zhengxing Zeng, Xuerui Song, Xi Hu, et al., Tunable Near-White Light Emission From a Single-Molecule via Strategic Utilization of Aldehyde-Gemdiol Intrinsic Equilibrium, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202504033

20766 Sanika Jadhav, Matthew J. Speranza, Aaron J. Nessler, et al., Engineering Cocrystals of Naringenin: New Solid Forms and Assessing Predictive Tools for Coformer Selection, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/full/10.1021/acs.cgd.5c00222 (Multiwfn was not properly cited!)

20767 Long-Qi Yang, Xiao-Ming Jiang, Guo-Cong Guo, et al., Light-Induced Molecular Motion Breaks Fluorescence Quenching in Aggregated π-Conjugated Luminophores, Chem. Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.5c00259

20768 Jiaxin Cui, Mengfan Yin, Tao Zheng, et al., Efficient Extraction of Olefin from Liquid-Phase Olefin/Alkane Mixtures Using Novel Bimetallic Ionic Liquids, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.5c00224

20769 Nabeel Shahzad, Shahzad Ali Shahid Chatha, Riaz Hussain, et al., Impact of End-capped Acceptor Modification in Anthanthrone-Based D-π-A Type Donor Materials for Organic and as Hole Transporting Materials for Perovskite Solar Cells, J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04309-8

20770 Xin Miao, Yilin Jiang, Wenjing Liu, et al., Ultrafast Ratiometric Fluorescent Probe and Deep Learning-Assisted On-Site Detection Platform for BAs and Meat Freshness Based on Molecular Engineering, ACS Sens. (2025) https://pubs.acs.org/doi/abs/10.1021/acssensors.5c00490

20771 Chengmin Gui, Qinghua Liu, Zhigang Lei, et al., Supramolecular Deep Eutectic Solvents and Their Aqueous Solutions: Green Carriers for Essential, ACS Sustainable Chem. Eng. (2025) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.5c00881

20772 Ryu Yamasaki, Ami Tashiro, Chisaki Sato, Ai Ito, Iwao Okamoto, Conformational Preference of N-Difluoromethylated Amides: Contributions of Hydrogen-Bonding, Steric, and Stereoelectronic Effects, Org. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/qo/d5qo00497g

20773 Libo Sun, Tan Su, Adrian C. Fisher, et al., Dynamic protonation of ligand sites in molecular catalysts enhances electrochemical CO2 reduction, Sci. Adv. (2025) https://www.science.org/doi/full/10.1126/sciadv.adu6915

20774 Xiangdong Ji, Pengji Yan, Wenqin Yang, et al., The synthesis of novel salicylaldehyde imine derivatives containing pyridinium and selective detection for fluoride and cyanide in organic-aqueous media, Can. J. Chem. (2025) https://cdnsciencepub.com/doi/abs/10.1139/cjc-2024-0261

20775 Jinwei Zhao, Jiali Pu, Yi Xie, A portable and efficient chemical dosimeter for rapid visual analysis of 3-Monochloropropane-1,2-diol (3-MCPD) in food samples, Food Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625017376

20776 Zhendong Yang, Maoping Pu, Liangkun Yang, et al., Metal-Controlled Enantiodivergent Tandem Rearrangement to Synthesize 2H-Azirines, Angew. Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202505725

20777 Aftab Alam, Zainab, Mohammad Assad, Ahmed A. Elhenawy, et al., Exploring the Carbonic Anhydrase II Inhibition, Molecular Docking and DFT Analysis of Bis-Schiff Bases of 4-Nitroacetophenone, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202406087

20778 Guo-Wei Guan, Su-Tao Zheng, Li-Ping Zhang, et al., Incorporating atomic-level center into porphyrin-based COF for photocatalytic H2 evolution, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725039610

20779 Kaixuan Feng, Ruixiang Lin, Yuyan Hu, et al., Mechanism of N2O reduction by H2 on alkali metal-activated char at low temperatures, Appl. Surf. Sci., 702, 163387 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0169433225011018 (Multiwfn was not properly cited!)

20780 Peng Jiang, Yu-Meng Luo, Xin-Yuan Li, et al., Discovery of undescribed schinortriterpenoids from Schisandra chinensis by molecular networking and their neuroprotective effects, Phytochem., 237, 114524 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0031942225001475

20781 Jiarui Ma, Wenhai Zhang, Dan Li, et al., Highly separation of phenolics from coal tar by quaternary ammonium salt-based deep eutectic solvents, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S138358662501891X

20782 Zike Fan, Tiantian Qiao, Hongbin Zhuang, Wei Shi, Theoretical insights into the effect of pyridine position and furan number on ESIPT and ICT of cyanine derivatives, J. Lumin., 283, 121278 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022231325002182

20783 Leixing Luo, Mingxuan Dang, Xiaoming Song, et al., Theoretical investigation of naphthodithiophene diimide derivatives as fluorescent sensors for 2,4,6-trinitrophenol detection, J. Mol. Model., 31, 148 (2025) https://link.springer.com/article/10.1007/s00894-025-06366-z

20784 Sourav Ranjan Ghosh, Sasthi Charan Halder, Atish Dipankar Jana, Evolution of B13n (n = + 3 to − 3) wheel with electron injection/abstraction: an insight from electronic structure analysis, J. Mol. Model., 31, 151 (2025) https://link.springer.com/article/10.1007/s00894-025-06375-y

20785 Muhammad Khalid, Fatima Tayyab, Muhammad Adeel, et al., Exploration of selenophene analogue and different acceptor influence on photovoltaic properties of pyrrole-4,6(5-H)-dione based chromophores via quantum chemical investigations, Sci. Rep., 15, 14792 (2025) https://www.nature.com/articles/s41598-025-99585-6

20786 Yong Zhang, Chao Liang, Qingbin Che, et al., Aquaporins-inspired MOF with CO2 recognition function in mixed matrix membrane for enhancing CO2/CH4 separation performance, Chem. Eng. J., 514, 163180 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725040148

20787 Luyao Chen, Jie Tang, Teng Zhu, et al., Combination of Nitropyrazole and Nitroaminotriazole: A Novel High-Energy Insensitive Energetic Material, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.5c00231

20788 Mingxuan Wang, Shuting Liu, Linjun Qin, et al., Free radical mechanisms of halogen coexistence promoting pollutants formation, J. Environ. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1001074225002499

20789 Xiang Meng, Xueling Zhang, Haoyu Fan, et al., The π-bridge influence on hole transport characteristics of thieno [3,2-b] thiophene-based HTM in perovskite solar cells, Res. Chem. Intermed. (2025) https://link.springer.com/article/10.1007/s11164-025-05604-6

20790 Shenye Qu, Yihang Liu, Kaiyuan Lu, et al., Design and synthesis of magnolol-based compounds with potent antiparasitic activity against Ichthyophthirius multifiliis, Aquaculture, 607, 742639 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0044848625005253 (Multiwfn was not properly cited!)

20791 The Dual Role of C6O6Li6 Nanomaterial in Sensing and Drug Delivery of Nitrosourea: a DFT Perspective, J. Inorg. Organomet. Polym. Mater. (2025) https://link.springer.com/article/10.1007/s10904-025-03801-9

20792 Qing Li, Lingyi Meng, Luyao Liu, et al., Reducing the excessive exoergicity through helically locked tether-driven approach for the high-efficiency singlet fission chromophores, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d4cp04745a/ (Multiwfn was not properly cited!)

20793 Banggan Luo, Bo Liang, Jingyu Wang, et al., Robust Hierarchically Porous Hydrogel Solar Evaporators Based on Metal-Phenolic Networks-Coated Carbon Nanotubes, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adfm.202504823

20794 P. L. Rodr´ıguez-Kessler, Inverse Sandwich Geometry and Stability of B7Y2 Clusters: A DFT Study, Arxiv (2025) https://arxiv.org/pdf/2504.19303

20795 Zhuanping Zheng, Jing Huang, Bo Wang, et al., Terahertz Spectroscopy of Vanillic Acid and Its Isomers, Acta Optica Sinica, 45, 0730001 (2025) https://www.opticsjournal.net/Articles/OJ963a37a2e1727f1a/FullText

20796 Fatemeh Alboghobeish, Ayeh Rayatzadeh, Mohammad Almasi, Neda Hasanzadeh, Hydrogen Bonding and Thermodynamic Deviations in Eucalyptol + 2-Alkanol: A DFT-Based Analysis, Int. J. Thermophys., 46, 89 (2025) https://link.springer.com/article/10.1007/s10765-025-03568-8 (Multiwfn was not properly cited!)

20797 Dongrun Tang, Xiaoli Duan, Yunlu Li, et al., Design and Evaluation of Novel Energetic Materials Based on Tricyclo[3.1.1.12,4], New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj00775e/ (Multiwfn was not properly cited!)

20798 Nazir Fattahi, Fereshteh Shiri, Parvin Zohrabi, et al., Using COSMO-RS in the designing and screening of different eutectic solvents for the extraction of carbaryl, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625018751 (Multiwfn was not properly cited!)

20799 Ran Wei, Jia Tang, Yan Liu, et al., CPL Signal Inversion in Aza-[7]Helicene Derivatives: Theoretical Insight into Pyridine Nitrogen Position and Protonation Effects, ChemPhysChem (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202500106

20800 Austėja Mikalčiūtė, Darius Abramavičius, Complete exciton Hamiltonian for photosynthetic pigment–protein complexes, J. Chem. Phys., 162, 164109 (2025) https://pubs.aip.org/aip/jcp/article/162/16/164109/3345293

20801 Zhao-Ou Gao, Zhen-Chao Long, Hong-Guang Xu, et al., Vibrationally Resolved Photoelectron Spectroscopy and Quantum Chemical Calculations of InCn– (n = 3–10) Clusters, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c00496

20802 Nuan Liu, Yingxin Ji, Feng Tang, et al., Flash elimination of nano-/microplastics from complex matrices with record efficiency and sustainability, Chem. Eng. J. (2025) https://doi.org/10.1016/j.cej.2025.163238

20803 Xiaosong Luo, Qibin Li, Multiscale mechanisms elucidation and kinetic modeling for polyethylene terephthalate separation pathways: A combined computational-experimental perspective on pyrolysis, hydrolysis, and alcoholysis processes, Sep. Purif. Technol., 370, 133293 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625018908

20804 Linxuan Xie, Qi Hao, Yudong Wu, et al., Asymmetric Coordination Engineering Accelerates the Electrochemical Nitrate Reduction Kinetics on Metal-organic Frameworks, Appl. Catal. B (2025) https://www.sciencedirect.com/science/article/abs/pii/S0926337325004114

20805 Steve Scheiner, Lower limits on hydrogen bond strength. Charge of bridging H atom, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp01314c/

20806 Ruotong Wang, Yi Su, Zhiyu Xiao, et al., Ternary Inclusion Co-Crystals for Efficient Photothermal Conversion and Solar-Driven Water Evaporation, Adv. Sci., 2025, 2500050 (2025) https://doi.org/10.1002/advs.202500050

20807 Muhammad Asif, Lin Deng, Hidayat Ullah Khan, et al., Advanced machine learning modelling and experimental analysis of ortho-nitrophenol degradation during UV254/chloramine treatment in the presence of Fe(III), J. Water Proc. Eng., 74, 107837 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2214714425009092

20808 Wenxiang Qiu, Jie Yin, Xinyu Liu, et al., Accelerated production of active oxygen species in MOFs-based porous ionic liquids: Greatly enhancing catalytic oxidation, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625019124

20809 Yini Yan, Tianqi Yang, Menglu Lu, et al., A versatile sulfolane-based weakly solvated electrolyte designed for high-safety and high-voltage sodium metal batteries, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725040641 (Multiwfn was not properly cited!)

20810 Qingyue Li, Mengtian Chen, Jieling Ren, et al., Evaluation and reduction of matrix effect by deep eutectic solvents in lateral flow assays: A case study for zearalenone detection in different food matrices, Sens. Actuat. B, 440, 137901 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0925400525006768

20811 Yuqi Jiang, Guo Pan, Ren Zhou, et al., Isolable GaN-Based Analogues of Thiele’s and Chichibabin’s Hydrocarbons, Chem. Commun. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cc/d5cc01531f/

20812 Shumei Shen, Hongtao Duan, Yunchang Xie, et al., Discovery of anti-MRSA carpatamides' congeners by heterologous expression along with their mechanism investigation targeting FabI and biofilm formation, Bioorg. Chem., 161, 108518 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0045206825003980 (Multiwfn was not properly cited!)

20813 Vahideh Hadigheh Rezvan, Samaneh Barani Pour, Nasrin Jabbarvand Behrooz, Jaber Jahanbin Sardroodi, A computational perspective on the changes made in the structural, optical, and electronic properties of melamine and picric acid/quinol with the formation of charge transfer complexes, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02506-6

20814 Shengli Zhuang, Dong Chen, Pu Wang, et al., Atomically Precise Fcc-Amorphous Homometal Heterojunction with ∼1 nm Size, Precis. Chem. (2025) https://pubs.acs.org/doi/full/10.1021/prechem.5c00006 (Multiwfn was not properly cited!)

20815 Junqing Meng, Yingpei Lyu, Jie Wang, et al., Modulation of asbestos wettability: A mechanistic exploration of experimental and molecular modeling of surfactant types, Const. Build. Mater., 480, 141550 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0950061825016988

20816 Haokun Xiao, Jianjian Huang, Xiaowen Bian, et al., Terahertz Birefringence and Anisotropic Absorption Characteristic of Ordered Polymer Structures for Simultaneous Orientation Measurement in Crystalline and Amorphous Regions, Macromolecules (2025) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.5c00078

20817 Azal S. Waheeb, Shaimaa H. Mallah, Duha M. Hasan, et al., Screening thiophene based organic spacers for their low lying LUMO energies for photovoltaic dye materials: a Gaussian process ML based analysis, J. Sulfur Chem. (2025) https://www.tandfonline.com/doi/full/10.1080/17415993.2025.2494836

20818 Shihan Li, Jiancheng Ruan, Chao Qian, Shaodong Zhou, d-Electron Attraction-Induced Reactivity Variants in Gas-Phase Reactions of ReM+ (M = Os, Ru, Fe) with Small Molecules, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c00983

20819 Xiaotong Zheng, Ting Zheng, Wen Wang, et al., Molecular dynamics simulation and validation of spiramycin extraction using the thermosensitive polymer NPE-108/water aqueous two-phase system, Prep. Biochem. Biotech. (2025) https://www.tandfonline.com/doi/abs/10.1080/10826068.2025.2478402

20820 Xun-Jie Mei, Huai-Qian Wang, Jia-Ming Zhang, et al., Double Aromaticity and Inverse-Sandwich Structures in Double-Lanthanide-Doped Boron Clusters: Excitation from f-Electrons to d-Electrons, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c01459

20821 Jiaqiang Wang, Dexin Liu, Jie Yuan, et al., Experiment and mechanism of CO2 capture by low-energy functional ionic liquid phase change absorbent: phase change breaks low viscosity-high load limit, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725035727

20822 Jie Zhou, Yang Zhao, Jiaheng Wang, et al., Mechanochemical Nitration Studies of Aminotriazole Compounds, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5c01126

20823 S.Stella Mary, R. Ramalakshmi, J.D.Marlin Leena, M. Saravanakumar, Exploring the crystal Realm: Experimental and theoretical Perspectives on Ammonium oxalate monohydrate, J. Photochem. Photobiol. A (2025) https://www.sciencedirect.com/science/article/abs/pii/S101060302500200X

20824 Qian Wang, Yan Fei Hu, De Hui Zhou, et al., CaB11−: A unique four-ring conjugated dual aromatic system, Phys. Lett. A (2025) https://www.sciencedirect.com/science/article/abs/pii/S0375960125003652

20825 Yan Zhou, Hai Liu, Yan Zhang, et al., Strong interaction between the hydrophobic deep eutectic solvent and phenol enables efficient separation of aqueous and phenol system, Proc. Safety Environ. Prot. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0957582025005142

20826 Xiaoqing Pu, Juan Zhao, Loading fluorescent dyes into MOF pores for the optical sensing and adsorption of heavy metal ions: synthesis, characterization, and performance, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525006298 (Multiwfn was not properly cited!)

20827 Daiwen Li, Shoutian Qiu, Gan Liu, et al., Coarse-grained molecular dynamics simulations on self-assembly of polystyrene-block-poly(2-Vinylpyridine), Chin. J. Chem. Eng. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1004954125001727

20828 Shan-Shan Shen, Ya-Ting Xiao, Zhe-Hao Bai, et al., Synthesis, structure and electronic transport properties of phenanthrenone derivatives, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj00857c/

20829 Shenwei Li, Yiming Zhang, Yiming Xu, et al., End-capped modification and computational evaluation of non-fused ring electron acceptors with high photovoltaic performance for organic solar cells, Comput. Theor. Chem., 1249, 115267 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002038

20830 Alam Shabbir, Sohail Anjum Shahzad, Mohammed A. Assiri, et al., Synthesis and construction of aggregation induced emission based sensor for colorimetric multiphase sequential sensing of Al3+ and CN− with real sample applications: Development of efficient vapor phase pH sensor, J. Mol. Liq., 430, 127706 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225008827 (Multiwfn was not properly cited!)

20831 Yinan Hu, Chenxi Shi, Biying Li, et al., Detoxification of high solid-to-liquid ratio sugarcane bagasse hydrolysate using hydrophobic deep eutectic solvents for efficient cellulosic ethanol production, Chem. Eng. J., 514, 163306 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725041403 (Multiwfn was not properly cited!)

20832 Emmanuel Israel Edache, Fabian Audu Ugbe, Hadiza Adamu Dawi, et al., Mechanism of action of substituted peramivir phosphonate derivatives as potent oseltamivir-resistant influenza A virus using molecular docking, molecular dynamics simulations, and free energies calculations, Discover Chem., 2, 99 (2025) https://link.springer.com/article/10.1007/s44371-025-00184-1

20833 Zihan Pang, Huijie Xie, Xi Jiang, et al., Discovery of Sennidin B as a Potent Multitarget Inhibitor of Insect Chitinolytic Enzymes, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.5c02612

20834 Shengrui Zhou, Li Zhang, Guan Wang, et al., Mechanisms of Enhanced Durability in Fluorinated Polyimide Based on POSS during Electro-Thermal Aging, Polym. Degrad. Stability (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141391025002319

20835 Michał Czerwiński, Mateusz Mrukiewicz, Mateusz Filipow, et al., The role of terminal groups in non-chiral rod-like compounds on the formation of polar fluids, Arxiv (2025) https://arxiv.org/pdf/2504.21733

20836 Jinjing Huang, Kaixing Fu, Hengzhi Liu, et al., Unveiling the Differential Intensity of Fluorous Active Sites Toward Selective Polyfluoroalkyl Substance Removal: Insights into Adsorption and Desorption Trade-Offs, Environ. Sci. Technol. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.est.5c02960

20837 Leandro Benatto, Guilherme C. Q. da Silva, Matheus F. F. das Neves, et al., Impact of Nitrogen-to-Phosphorus Substitution on End Group of the Y6 Nonfullerene Molecule for Organic Photovoltaics: A Comprehensive Modeling Study, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.5c02254

20838 Ruipeng Fan, Da Shu, Songyou Yao, et al., Synergistic Effects of Steric Hindrance, Dipole Interactions, and External Mechanical Force on Modulating Rotor Dynamics in Pillar-Layered Metal–Organic Frameworks, J. Phys. Chem. C (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5c01591

20839 Zhefei Zhao, Minhao Chen, Fengjiao Jian, et al., Electrocatalytic Hydrogenation of 5-Hydroxymethylfurfural to 2,5-Bishydroxymethylfuran on the Bimetallic CuAg Nanocatalyst, ACS Appl. Nano Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsanm.5c00725

20840 Yan-Nan Jing, Hai-Xu Wang, Cheng Wang, et al., A Highly Efficient Molecular Iron(II) Photocatalyst for Concurrent CO2 Reduction and Organic Synthesis, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c01698

20841 Tingji Yao, Jiaqi Luo, Xiaoxiao Han, et al., From Nuclear Receptors to GPCRs: a Deep Transfer Learning Approach for Enhanced Environmental Estrogen Recognition, Environ. Sci. Technol. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.est.5c02014

20842 Zhizheng Cao, Yongkang Lyu, Jianzhong Fan, et al., Quasi-intrinsic cytosine analogues for two-photon photodynamic therapy with Type I/II mechanism, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525006365

20843 Saji Chandran, Krishna B Kurup, Sunil Raj R, et al., Exciton dynamics and binding energy relation in crystal-cocrystal system, J. Phys. (2025) https://iopscience.iop.org/article/10.1088/1361-648X/add3a7/meta

20844 Junjie Li, Chen Wu, Long Zhao, et al., Determination of N-Acetyl-l-methionine Solubility in 12 Solvents and Its Comparison with Structurally Similar Substances: Solvent Effects Analysis, Molecular Simulation, and Model Correlation, J. Chem. Eng. Data (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jced.5c00074

20845 Mohamed El Ghozlani, Mohammed Ouachekradi, Reda Elkacmi, et al., Indium-catalyzed reductive synthesis of 4-Pyrrolyl-N-Methyl-Indazoles: DFT, molecular docking, and ADME-tox studies for antibacterial and anticancer drug discovery, J. Mol. Struct., 1340, 142486 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025011652 (Multiwfn was not properly cited!)

20846 Zhao-Dong Meng, Tai-Rui Wu, Li-Ling Zhou, et al., Colocalized Raman and IR Spectroscopies via Vibrational-Encoded Fluorescence for Comprehensive Vibrational Analysis, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c01957

20847 Hailan Wang, Yuxin Xiao, Shuting Kong, et al., Solar-Blind Ultraviolet Organic Mechanoluminescent Materials, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202506461

20848 Manzhu Zhao, Lihan Zhu, Qian Zhang, Jingping Zhang, Mechanistic insights into ligand-controlled diastereoselectivity in iridium-catalyzed stereoselective coupling of allylic ethers and alkynes: a DFT perspective, Org. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qo/d5qo00343a/

20849 Chandrasekhar Nettem, Ankit Mondal, Gopalan Rajaraman, Leveraging Quantum Chemistry and Machine Learning for the Design of Low-Valent Transition Metal Catalysts in Nitrogen to Ammonia Conversion, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c00099

20850 Sadam Hussain Tumrani, Bharat Prasad Sharma, Ali Raza Otho, et al., Biodegradation of PLA in surface water and its behavior towards PFOA: interactional characteristics and computational insights, Coll. Polym. Sci. (2025) https://link.springer.com/article/10.1007/s00396-025-05423-6 (Multiwfn was not properly cited!)

20851 E Dhanalakshmi, P Rajesh, M Anbarasu, et al., GC-MS, DFT, LOL, ELF, NCI-RDG, kinetic energy, reactivity, stability, topological molecular descriptors evaluation on 2-propanone, 1-hydroxy-Isopropyl alcohol and Glycerin, Ind. J. Biochem. Biophys., 62, 615 (2025) https://or.niscpr.res.in/index.php/IJBB/article/download/10790/4293 (Multiwfn was not properly cited!)

20852 Yuting Wan, Penghao Hu, Binzhou Sun, et al., Ultrahigh Energy Density of Scalable Thermal-Crosslinked Polyetherimides at 250 °C, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adfm.202506635

20853 Jinhua Rao, Yuanju Li, Yanliang Zhao, Spectroscopic properties and anharmonic force field of furan (C4H4O) and methylfuran (C5H6O): A DFT study, Chem. Phys. Lett., 871, 142121 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009261425002611

20854 Pengyi Wang, Fan Kang, Xiangbin Huang, et al., A pH-responsive production of hydroxyl radical in Fenton process, Environ. Sci. Ecotechnol. (2025) https://www.sciencedirect.com/science/article/pii/S2666498425000444

20855 Qiaoru Zhang, Yu Wang, Tianyu Song , et al., Molecular Structural Transformation from the D–A to D–D’ of an AIEgen for the Highly Sensitive Detection of Hydrogen Peroxide in Exhaled Breath Condensate, Coll. Surf. A (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725010271

20856 Sayan Bhadra, Manas Bandyopadhyay, Swastik Pathak, et al., Electrochemical oxidation of propargyl alcohol: rapid access to an unprecedented dioxo-orthoester under mild conditions, Chem. Commun. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cc/d5cc01677k/ (Multiwfn was not properly cited!)

20857 Jincheng Li, Siqi Wang, Hao Lu, et al., Tuning the pore structure and hydrophobicity to unravel the adsorption mechanism of polycyclic aromatic hydrocarbons onto carbon materials, Environ. Res. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0013935125010126 (Multiwfn was not properly cited!)

20858 Madagonda M. Vadiyar, Kyung-Wan Nam, Dual-Site Dual-Charge Carrier Mechanism for High-Energy and Long-Life Metal-Free Hybrid Energy Storage Devices, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adfm.202500615

20859 Rui Zhao, Kun Shen, Xiangyu Yin, et al., Theoretical Investigation of Selective CF₄/N₂ Adsorption by Metal-Doped Two-Dimensional COFs, Mater. Today Commun. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2352492825012206

20860 Zonghui Guo, Shihu Du, Wei Huang, et al., Observation of the interaction between Au− and CO2 in Au(CO2)n− anions: Physisorption as the dominant mechanism, J. Chem. Phys., 162, 174310 (2025) https://pubs.aip.org/aip/jcp/article/162/17/174310/3345639

20861 Iqra Kaifi, Shabbir Muhammad, Adan Ahmad, et al., Synergistic impact of organic and inorganic features in carborane hybrids for nonlinear optics and solvent-tunable properties, Dalton Trans. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/dt/d5dt00635j/

20862 Samar M. Shakir, Ali M. Mohsen, Sally G. Ahmed, et al., Synthesis of Chalcone Mediated Novel Pyrazoline ((3-Aminophenyl)-4, 5-Dihydro-1H-Pyrazole-1-yl Ethanone Derivative) Scaffolds: DFT Study, Insilico Predictions, and Anticancer Activity, Plasmonics (2025) https://link.springer.com/article/10.1007/s11468-025-02988-4

20863 Xue Zhang, Yudong Li, Yingxing Li, et al., Electronic Effect-Tuned Cooperativity of Multiple Noncovalent Interactions for Specific Detection of ADB-Type Synthetic Cannabinoids, Anal. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.5c00156

20864 Cong Lyu, Chuanfang Zhao, MeimeiWang, et al., Exactly Restricting the Phenyl Ring Rotation in Metal-Organic Framework for Ultra-Sensitive and Specific Ratiometric Fluorescent Sensing of Sarin, Aggregate (2025) https://doi.org/10.1002/agt2.70053

20865 Yawen Li, Dengpan Dong, Junhao Huang, et al., A Miss Is as Good as a Mile: Prediction of Additive Effectiveness in Sodium-Ion Batteries Based on Electrostatic Potential, ACS Energy Lett., 10, 2564 (2025) https://pubs.acs.org/doi/abs/10.1021/acsenergylett.5c00039

20866 Xinwei Liu, Hong Lian, Liang Zhao, et al., Engineering Conjugated Bridges in TPE-BT-Based Donor–Acceptor Molecules for Optimized Resistive Random Access Memory, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.5c03859 (Multiwfn was not properly cited!)

20867 Qihang Ding, Caiqian Wang, Haoran Wang, et al., Rabies Virus Targeting NIR-II Phototheranostics, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/full/10.1021/jacs.5c04975

20868 Zilong Guo, Pengcai Liu, Yulin Sha, et al., Resolving the Vibronic Effect on Dark Processes of Conjugation Extended Diketopyrrolopyrrole with Red/NIR Emitting, J. Phys. Chem. Lett., 16, 4615 (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5c00585

20869 Peng Xiaogai, Hu Zhubin, Sun Haitao, et al., Theoretical Study on Dihydrogen Bond Interaction Dominated Dodecaborate-Solvent Molecular Clusters, Acta Chim. Sinica (2025) https://doi.org/10.6023/A25020041

20870 Zengsheng Yin, Yuxuan He, Guo Wei, et al., Exo-selective Intramolecular (4+3) Cycloadditions to trans-Fused Perhydroazulenes: An Asymmetric Formal Synthesis of (−)-Pseudolaric acid B, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/6811054a50018ac7c5b0879f

20871 Duha M. Hasan, Shaimaa H. Mallah, Azal S. Waheeb, et al., Chemical modification-induced enhancements in quantum dot photovoltaics: a theoretical and molecular descriptive analysis, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02505-7 (Multiwfn was not properly cited!)

20872 Yuheng Fan, Jisheng Li, Ping Zhao, et al., Extraction of boric acid from high-magnesium brine using ionic liquids and alcoholic solvents, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225009055

20873 Yu-Pei Xia, Yu-Xin Huang, Huahao Li, et al., Mechanochemical-assisted synthesis of a novel sandwich-structured coronene/trinuclear silver(I) pyrazolate donor-acceptor cocrystal: structure, spectroscopic, Hirshfeld surfaces and DFT studies, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025012566

20874 Farnaz Yashmin, Kangkan Sarmah, Pankaz K. Sharma, Ankur Kanti Guha, Ng@M10H10: Nobel Gas Trapping By Alkali Hydride Cage, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp01273b/

20875 Yukun Bai, Gota Kikugawa, Naoki Kishimoto, Modeling and Moisture Uptake Analysis of Transition Metal-Catalyzed Thermosetting Resins via Hybrid Quantum Chemistry and Molecular Dynamics Simulations, Polymer (2025) https://www.sciencedirect.com/science/article/pii/S003238612500494X

20876 M. Libina Blessy, D. Arul Dhas, I. Hubert Joe, G. Vinitha, Crystal growth, structural, vibrational, topological and z-scan analysis of novel NLO active bis (2-amino-3-methylpyridinium) 5-sulfosalicylate monohydrate single crystal: Experimental and Computational approach, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025012712

20877 Yuzhen Zhao, Zhuangzhuang Wu, Yuan-Zhe Cheng, et al., Enhancing the photocatalytic CO2 reduction reaction efficiency of covalent organic frameworks through the integrating of localized surface plasmon resonances, Appl. Catal. B, 375, 125438 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0926337325004217

20878 Wenxin Shi, Chi Zhang, He Zhao, et al., Low ultraviolet dose with high efficiency: Synergistic coupling of far-UVC and ferrate(VI) for ultrafast and selective degradation of micropollutants, Water Res. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0043135425006943

20879 Bofang Shi, Xiaojie Fu, Hang Li, et al., Fe-saturated polyaniline adsorbent repurposed for carboxylic acid drugs removal: A sustainable strategy from ferric waste to water remediation, Sep. Purif. Technol., 371, 133359 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625019562

20880 Hai-Han Liu, Zhong-Min Su, Hong-Liang Xu, One electron into the multilayer cyclic hexamer of hydrogen fluoride, J. Fluorine Chem., 283, 110429 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022113925000417

20881 Zhimei Tian, Tao Zhang, Weiwei Song, et al., Structures and properties of transition metal-doped silver clusters M@Ag12 (M = 3 d-5 d), J. Nanopart. Res. (2025) https://link.springer.com/article/10.1007/s11051-025-06337-8

20882 Haitian Song, Yan Qin, Yajie Qian, et al., Insights into the efficient activation of peracetic acid by Fe/Co−NBC for florfenicol degradation: Performance, mechanism, and toxicity evaluation, J. Environ. Chem. Eng., 13, 116925 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2213343725016215

20883 Xin Chen, Can Peng, Wan-Ci Shi, et al., Theoretical investigations on structures and properties of B2N2C14 isomers with -NBNB-, -NBBN- and -BNNB unit, Fullerenes, Nanotubes and Carbon Nanostructures (2025) https://www.tandfonline.com/doi/abs/10.1080/1536383X.2025.2498593

20884 Jiahui Qin, Qiao Wu, Dongbin Fan, et al., A stabilized and antibacterial strategy of plant-derived extracts encapsulated by mesoporous silica for decorated blockboards, Surf. Interf. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468023025008806 (Multiwfn was not properly cited!)

20885 Fengyun Xie, Jie Huang, Jinghua Tan, et al., Intrinsic black polyimides with high overall performance for flexible copper-clad laminate via copolymerization, Polymer (2025) https://www.sciencedirect.com/science/article/abs/pii/S0032386125004835

20886 Genming Lai, Yunxing Zuo, Chi Fang, et al., Unraveling charge effects on interface reactions and dendrite growth in lithium metal anode, npj Comput. Mater., 11, 121 (2025) https://www.nature.com/articles/s41524-025-01615-4

20887 N. Timoudan, L. El Foujji, A. E. Kacem Qaiss, et al., Experimental and theoretical investigation of corrosion inhibition in carbon steel using a benzimidazole derivative, J. Disp. Sci. Technol. (2025) https://www.tandfonline.com/doi/abs/10.1080/01932691.2025.2499574

20888 Lamis Alaa Eldin Refat, Andrea Erxleben, Understanding the Synthon Preferences in Molecular Ionic Cocrystals of Trimethoprim─An Experimental and Computational Study, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.5c00215

20889 Danil V. Krutin, Semyon V. Tsybulin, Valeriya V. Mulloyarova, et al., Hydrogen-Bond-Assisted Chalcogen Transfer between Phosphine Selenides and Arsine Oxides, Inorg. Chem. (2025) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.4c05433

20890 Lei Wang, Chaofan Sun, Regulating the antioxidant activity of resveratrol through photoisomerization in different solvents: insights from experiment and DFT calculation, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025012803

20891 Lu Zeng, Huan Lv, Xiangrui Li, et al., Colloidal gold-based lateral flow immunoassay for detecting cyclosulfamuron residues in cereal samples, Food Biosci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S221242922500937X (Multiwfn was not properly cited!)

20892 S. Blazquez, M. de Lucas, C. Vega, F. Gámez, Acidifying the Madrid-2019 force field: A rigid model for H3O+ with scaled charges, J. Chem. Phys., 162, 171101 (2025) https://pubs.aip.org/aip/jcp/article/162/17/171101/3345948

20893 Yuxiang Chen, Feng Duan, Jiejie Zhang, et al., Functionalization of Covalent Organic Frameworks with Thiazole Rings and Hydroxyl Groups for Improved Photocatalytic Water Splitting Performance, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.5c01437

20894 Wencke Leinung, Benjamin Mitschke, Markus Leutzsch, et al., From Reagent to Catalyst: Dispersion-Driven Design of a General Asymmetric Transfer Hydrogenation Catalyst, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/full/10.1021/jacs.5c00641

20895 Yang Liu, Cong-Zhi Wang, Qun-Yan Wu, et al., Theoretical Exploration of Transplutonium Element Separation by Phosphine Oxide-Functionalized Ligands with Different Backbones, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c00385

20896 Shebual Sebastiana, Vaughan Rileya, Binuki Wanniarachchib, et al., Spin-scaled double hybrids with long-range correction solve the TD-DFT overestimation problem in BODIPY dyes: benchmarking and experimental validation, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/6815bb1ae561f77ed4dcae6c

20897 Zhizhou Ge, Ying Wang, Fei Jin, et al., Design integration of hollow structures in graphene aerogel for multifunctional electromagnetic wave absorption applications, J. Mater. Chem. C (2025) https://pubs.rsc.org/en/content/articlelanding/2025/tc/d5tc00545k/

20898 Ragheb Khalil Bouriche, Douniazed Hannachi, Amel Messai, et al., Electronic and Optical Properties of Copper Nanostructures for Advanced Applications, New J. Chem. (2025) https://pubs.rsc.org/en/Content/ArticleLanding/2025/NJ/D5NJ01220A

20899 Yanwei Gong, Guixiang Li, Bo Niu, et al., Chemical Reaction Mechanism of Proton Irradiation to Polyimide Materials under Low Earth Orbit Using ReaxFF MD Methods, J. Phys. Chem. B (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5c01103

20900 Tiziana Funaioli, Cristiana Cesari, Beatrice Berti, et al., Chemical and Electrochemical Investigation of the Oxidation of a Highly Reduced Fe6C Iron Carbide Carbonyl Cluster: A Synthetic Route to Heteroleptic Fe6C and Fe5C Clusters, Inorg. Chem. (2025) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.5c01014

20901 Chenhui Wang, Lingyu Gao, Shuqian Xia, You Han, Microscopic insights into viscosity reduction mechanisms in metal-containing heavy oil: The role of solvent and viscosity reducer, Chem. Eng. Sci., 314, 121732 (2025) https://www.sciencedirect.com/science/article/abs/pii/S000925092500555X

20902 Zhiyi Jiang, Qi Sun, Ziqi Zhang, et al., Introducing Azide into Fully Nitrated Systems: Charge Mutations toward Advanced Initiators, JACS Au (2025) https://pubs.acs.org/doi/full/10.1021/jacsau.5c00170

20903 Zhimin Meng, Yifan Shang, Yanan Zhu, et al., Improving performance in red phosphorescent organic light-emitting diodes through premix process, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725042743

20904 Wensheng Xu, Guoyi Bai, Tingting Li, et al., Electrostatically mediated phosphorescence enhancement of micro-nano composites, Nat. Commun., 16, 4189 (2025) https://www.nature.com/articles/s41467-025-59360-7

20905 Zhixiang Yan, Huiting Yang, Shuo Zheng, Zhiyong Tan, Synergistic Interaction of Sulfonyl-Containing Sulfanilamide/Sulfamide To Enhance the Dielectric and Mechanical Properties of Polyurethane Materials, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5c01203

20906 Xinyue Tian, Zekun Tong, Yi Han, et al., Valence Tautomerism and Alkaline Properties of Global Aromatic Imine- and Methine-Bridged All-Benzenoid Macrocyclic Superpyrazine and Supertriazine, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202507187

20907 Leandro Ayarde-Henríquez, Jacopo Lupi, Bernardo Ballotta, Stephen Dooley, Towards the faster development of kinetic models for hemicellulose pyrolysis: An Evans-Polanyi-type approach, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/6818cdeee561f77ed4241811

20908 Qijiang Shu, Linjing Yang, Li Li, et al., Unveiling the mechanism of dodecylphosphorylcholine as an extremely promising drug delivery system: From self-assembly clusters to drug encapsulation pathways, PLOS One (2025) https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0320737

20909 Abdukhakim A. Ziyaev, Rasul Ya. Okmanov, Utkir S. Makhmudov, et al., Synthesis, structure, and assessment of aromaticity of the 1,3,4-oxadiazole ring in N- and S-alkyl derivatives of 5-phenyl-1,3,4-oxadiazol-2-thione using the Bird index, J. Iran. Chem. Soc. (2025) https://link.springer.com/article/10.1007/s13738-025-03203-1

20910 Meng Ting, Liangliang Hu, Yifan Wang, et al., Study on the properties and in vitro transdermal delivery and cytotoxicity of drug-active ionic liquids with matrine as the cation, RSC Adv., 15, 14632 (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ra/d4ra08188a

20911 Xiaofang Li, Lingling Guo, Xinxin Xu, et al., Simultaneous rapid detection of eight furanocoumarins in grapefruit based on a broad-spectrum colloidal gold immunosensor, Food Chem., 486, 144677 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625019284 (Multiwfn was not properly cited!)

20912 Xinpeng Gao, Yuxian Liu, Ying Han, et al., Corn-straw derived nitrogen and oxygen codoped carbon host for advanced sodium sulfur batteries by regulating the formation of Csingle bondS bonds, J. Coll. Interf. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021979725012135 (Multiwfn was not properly cited!)

20913 Xuwei Luo, Faxin Xiao, Jingyi Chen, et al., The hydrophobic deep eutectic solvent in selective co-extraction of nickel and cobalt from deep-sea polymetallic nodule leaching Solution: Efficiency and Mechanistic insights, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625020222

20914 Rui Han, Yin-Xin Fang, Zhen-Liang Xu, et al., Efficient Mg2+/Li+ separation via graft modification of nanofiltration membrane fabricated by low-temperature interfacial polymerization, J. Membrane Sci., 730, 124198 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0376738825005113

20915 Wenyun Wang, Chao Yang, Mingcan Chen, et al., A high-voltage Zn-ion hybrid supercapacitor based on a conjugated polyphthalocyanine framework cathode and a Zn@Zn phthalocyanine anode through the pH-decoupling strategy, J. Coll. Interf. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021979725012147 (Multiwfn was not properly cited!)

20916 Yunfei Bai, Panwang Zhou, Xinyu Yang, et al., Emissive or Nonemissive? Molecular Insight into Luminescence Properties of Tin(II) Metal Halides, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.5c05396

20917 Yan Zhang, Liang Shao, Jiaqi Song, et al., Rational Design of a Deep-Red Aggregation-Induced Emission-Active Iridium Complex for Plant Cell Wall Imaging, Chem. Eur. J. (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202501125 (Multiwfn was not properly cited!)

20918 Richao Shen, Cheng Zeng, Jiawei Lv, et al., High performance of phosphorescence materials with excellent photo-damage tolerance and their application in time-resolved information protection and temperature sensitivity, Dyes Pigments, 240, 112876 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0143720825002463 (Multiwfn was not properly cited!)

20919 Linrong Chen, Meitang Peng, Yanni Ouyang, et al., Tuning Second Near-Infrared Fluorescence Activation by Regulating the Excited-State Charge Transfer Dynamics Change Ratio, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c03763

20920 Ling Zhou, Jinhui Song, Ganbo Liang, et al., Soluble Semi-Alicyclic Fluorinated Copolyimide Dielectrics for High-Temperature Capacitive Energy Storage, ACS Appl. Polym. Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsapm.5c00920

20921 Junhong Li, Junqing Li, Ziyi Liu, Dongqi Wang, Prediction of Actinide–Ligand Complex Stability Constants by Machine Learning, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c01743

20922 Ying Han, Kui-Zhu Song, Yu-Jie Long, et al., Supramolecular TADF Materials From Calix[3]acridan and Guest-Linked Polymers for Rapid and Visual Detection of Trace Benzene, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/epdf/10.1002/ange.202508987

20923 Amine Ould Rabah, Abdelmadjid Benmohammed, Abdelkader Chouaih, et al., Synthesis, Characterization, DFT Investigation and in Silico Anti-eczema Evaluation of a Novel Thiazolidinone Derivative, Acta Chim. Solv., 72, 247 (2025) https://doi.org/10.17344/acsi.2024.9111

20924 Walid E Elgammal, Hazem Elkady, Reda G Yousef, et al., New nicotinamide–thiadiazol hybrids as VEGFR-2 inhibitors for breast cancer therapy: design, synthesis and in silico and in vitro evaluation, RSC Adv., 15, 14477 (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ra/d5ra01223f (Multiwfn was not properly cited!)

20925 Xin Hu, Wen Sun, Anbin Zhou, et al., Anion Redistribution in Solvation Structure Enables a Stable Graphite Cathode in Dual-Ion Batteries, ACS Nano (2025) https://pubs.acs.org/doi/abs/10.1021/acsnano.5c03112

20926 Wujie Yang, Aoyuan Chen, Ping He, Haoshen Zhou, Advancing lithium metal electrode beyond 99.9% coulombic efficiency via super-saturated electrolyte with compressed solvation structure, Nat. Commun., 16, 4229 (2025) https://www.nature.com/articles/s41467-025-59563-y

20927 Syeda Huda Mehdi Zaidi, Muhammad Ajmal, Muhammad Ali Hashmi, Ahmed Lakhani, Targeted Drug Delivery of AnticancerAgents Using C5 N 2 Substrate: Insightsfrom Density Functional Theory, Preprints (2025) https://www.preprints.org/frontend/manuscript/9bd40fec40ca57ed96d1f71d1fdb2709/download_pub

20928 Shi Cheng, Tian Chen, Jiaxi Xu, Mechanistic Insights on the Annulation of Difluorocarbene and Enaminones, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.5c00598

20929 Jingbo Xu, Jiaojiao Wang, Xiaohui Chen, et al., Design of donor-π-acceptor type cyclo[18]carbon derivatives for infrared nonlinear optical materials: A theoretical perspective, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp00736d/

20930 Qixu Zhao, Jian Zhang, Xueying Li, et al., Exploring the trans effect of NH3 ligand in platinum halide complexes Pt(NH3)ClX2ˉ (X=Cl, Br, I) using cryogenic photoelectron spectroscopy and quantum chemical calculations, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp00807g/

20931 Yifan Yang, Yunxiang Nie, Fabin Pan, et al., Novel technology for eliminating phosphine from yellow phosphorus tail gas through the rectisol process, Sep. Purif. Technol., 372, 133443 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625020404

20932 Xufeng Xiao, Kai Chen, Mi Qin, et al., Alkyl chain length engineering of zwitterionic sulfobetaine passivators for efficient printable mesoscopic perovskite solar cells, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725043621

20933 Shunli Wang, Yinsheng Li, Limei Tian, Woven cross-linked elastomer strategy for extremely tear-resistant, recyclable elastomer/carbon fiber composites, Chem. Eng. J., 515, 163541 (2025) https://www.sciencedirect.com/science/article/abs/pii/S138589472504375X

20934 Yuhan Wang, Weitao Zheng, Binglian Bai, et al., Efficient Fluorescence Emission from Protonated 1,3,4-Oxadiazole Derivatives with Meta Dimethylamino Substitution, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d4cp04635h/

20935 Zhihai Gong, Ji Li, Fuzhong Wu, The characterization and performance of a core–shell structured nanoplatform for fluorescence turn-on sensing and selective removal of perfluorooctane substance, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525006626 (Multiwfn was not properly cited!)

20936 Yujie Wu, Zhaolong He, Di Liu, et al., Performance evolution of TADF materials by means of meta-substitution and donor strengthening, Dyes Pigments (2025) https://www.sciencedirect.com/science/article/abs/pii/S0143720825002487 (Multiwfn was not properly cited!)

20937 Kaiyu Jiang, Wei Gong, Yu-Xuan Liang, et al., Exploring the impact of processing temperatures on cod protein modifications by α, β-unsaturated aldehydes using a clickable probe, Food Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S030881462501934X

20938 Rongping Chen, Wenjie Xu, Bingcai Cai, et al., The enhancement of synergistic co-removal for zinc and cefazolin by a novel bio-adsorbent: Batch experiments and DFT calculations, J. Environ. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1001074225002785 (Multiwfn was not properly cited!)

20939 Fangfei Yang, Wanhui Wu, Chao Deng, et al., Sustainable Lignocellulosic Room Temperature Phosphorescent Inks for Intelligent Packaging and Anti-Counterfeiting, ACS Sustainable Chem. Eng. (2025) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.5c01700 (Multiwfn was not properly cited!)

20940 Ruizhao Yang, Yun Li, Jianyong Zhou, et al., Characterization of Cocrystal Formation Structure of Nitrofurantoin and Urea Based on Terahertz and Raman Spectroscopy Combined with DFT Calculation, J. Phys. Chem. B (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5c01065

20941 Jiancheng Zhou, Yan Jiang, Qingwei Jiang, et al., Improved Solvatochromism and Quantum Yields in Acridine through Polarity-Enhanced π-Conjugation, J. Phys. Chem. Lett., 16, 4853 (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5c00803

20942 Cheng Liu, Yi Zhang, Pengrui Zhang, et al., High cycling stability, hydrogen-bonds strengthening Mg(NO3)2·6H2O-propionamide composite phase change materials as energy storage material for solar thermal system, J. Energy Storage, 125, 116878 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2352152X25015919

20943 Zhuan Qi, Huake Liu, Shaohui Zheng, Impact of Terminal Halogen and CN Substitutions on Photoelectric Properties of Asymmetric Y6-Based NFA with Terminal Groups in Different Orientations: A DFT/TDDFT Study, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c01674

20944 Usha Kumari Verma, Pratik Dey, Akanksha Manhas, et al., Synthesis, characterization, crystal structure, Hirshfeld analysis and Theoretical Investigation of 8-cyano-2-ethoxycarbonylimidazo[1,2-a]pyridines, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025012852

20945 Wenfan Chen, Tian Wang, Chun-Chieh Yu, et al., Small Polaron-Induced Ultrafast Ferroelectric Restoration in BiFeO3, Phys. Rev. X, 15, 021046 (2025) https://doi.org/10.1103/PhysRevX.15.021046

20946 Ibrahim H. Eissa, Hazem Elkady, Walid E. Elgammal, et al., Development of new anticancer thiadiazole-sulfonamides as dual EGFR/carbonic anhydrase inhibitors, Future Med. Chem. (2025) https://www.tandfonline.com/doi/abs/10.1080/17568919.2025.2498879 (Multiwfn was not properly cited!)

20947 Utkarsh Gupta, Chaitanya Dharmendrakumar Gandhi, Praveenkumar Sappidi, Molecular insights of poly (benzyl acrylate) in ionic liquid–water mixture using all atom molecular dynamics simulations, Mol. Simulat. (2025) https://www.tandfonline.com/doi/abs/10.1080/08927022.2025.2497280

20948 Xiao-Fei Gao, Wenjin Cao, Xue-Bin Wang, Probing Host–Guest Interactions of the Dual Anion Receptor Harmane with Halide and HSO4– Anions, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c01523

20949 Weilin Wu, Jialiang Liu, Ghulam Mujtaba Mari, et al., Highly sensitive ELISA for determination of nifursol metabolite in food samples without derivatization: From rational hapten design to molecular recognition mechanism, Food Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625019466

20950 M. Libina Blessy, D. Arul Dhas, I. Hubert Joe, G. Vinitha, Crystal growth, spectroscopic investigation and z-scan analysis of novelly synthesized NLO active bis(2-amino-4,6-dimethoxypyrimidinium) 5-sulfosalicylate single crystal, J. Mater. Sci., 36, 802 (2025) https://link.springer.com/article/10.1007/s10854-025-14765-4 (Multiwfn was not properly cited!)

20951 Fatemeh Mollaamin, Majid Monajjemi, Application of Novel Batteries of TM-doped Nitride-based Materials towards Clean Energy Storage: A DFT Study, Afinidad. J. Chem. Eng. Theor. Appl. Chem., 82, 399 (2025) https://raco.cat/index.php/afinidad/article/view/431847

20952 Juanbao Wang, Lingyue Lv, Fanghui Yuan, et al., Degradation mechanisms of 2,6-DCBQ in various advanced oxidation processes and ecotoxicity of degradation byproducts, J. Environ. Chem. Eng., 13, 117009 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2213343725017051

20953 Sheng-Jie Lu, Zhong-Xin Sun, Deciphering the Structural and Electronic Properties of RuSi3–/0 Clusters: Insights from Anion Photoelectron Spectroscopy and Theoretical Analysis, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c01905

20954 Dianhao Zhao, Ao Wang, Ziyi Wang, et al., Sodium alginate/chitosan double-network based high-performance free-standing silicon anodes, Electrochim. Acta (2025) https://www.sciencedirect.com/science/article/abs/pii/S001346862500787X

20955 Ting Cheng, Yang Liu, Fuming Miao, et al., Catalytic ozonation degradation of sulfamethoxazole by high gravity coupled monolithic catalyst Ce-Co/CH: Efficacy, mechanism, pathways and toxicity, Chem. Eng. J., 515, 163553 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725043876 (Multiwfn was not properly cited!)

20956 Kang Chen, Yunqi Jia, Fen Liu, et al., In situ synthesis of Ni-based catalyst for ambient-temperature CO2 methanation using rare-metal hydrides: Unveiling the reaction pathway and catalytic mechanism, J. Mater. Sci. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1005030225004335

20957 Shijie Liao, Wenwen Chen, Zhengxing Zeng, et al., Dual-Mode Methanol Sensing via Smartphone-Assisted Intelligent Sensor Based on Benzothiazole Donor–Acceptor Fluorophores, Small (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/smll.202503556

20958 Abdelreheem A. Saddik, Mostafa Sayed, Ahmed A. K. Mohammed, et al., Molecular design and performance of emissive amide-containing compounds as corrosion inhibitors: synthesis, electrochemical evaluation, DFT calculations and molecular dynamics simulations, RSC Adv., 15, 15384 (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ra/d5ra00978b (Multiwfn was not properly cited!)

20959 Xuemei Ma, Dianwei Zhang, Hongwei Fu, et al., Energy band-engineered solid electrolyte interphase for stable potassium-ion batteries, Joule (2025) https://www.cell.com/joule/abstract/S2542-4351(25)00133-3

20960 Meirong Zhang, Jingyang Wang, Yipin Cheng, et al., Synergistic Modulation of Free Volume and Band Structure Assist the High Energy Storage Performance of Polymer Dielectrics, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adfm.202506101 (Multiwfn was not properly cited!)

20961 Miao Yan, Lin-Yan Feng, Chang-Qing Miao, et al., Alkali-Noble Metal Synergy in F©Li4M4– (M = Ag, Au): A Novel Ionic Framework for Stabilizing Planar Tetracoordinate Fluorine, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c02018

20962 Noorhan Ali Hamza, Haider Ali Hamza, Muhsen Abood Muhsen Al-Ibadi, Topological analysis of the electron density in the bismuth–chalcogen di- and tri-iron carbonyl complexes: [EBiFe2(CO)6]− and [EBiFe3(CO)9]− (E = Se, Te), Trans. Metal Chem. (2025) https://link.springer.com/article/10.1007/s11243-025-00656-4

20963 Yurong Zou, Haolun Yuan, Zhongning Guo, et al., Predicting the Brain-To-Plasma Unbound Partition Coefficient of Compounds via Formula-Guided Network, J. Chem. Inf. Model. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.5c00590

20964 Pengcheng Li, Ziwei Zhao, Yue Fei, et al., LiNO3-Based Electrolyte with Fast Kinetics for Lithium Metal Batteries Under Practical Conditions, Adv. Energy Mater., 2025, 2500882 (2025) https://doi.org/10.1002/aenm.202500882

20965 Yuewei Fan, Chen Lu, Haoyu Meng, et al., Inverted Microdroplets (Microbubbles) Induced Interfacial Water Protonation to Promote Alkaline Release of Amine and Reduce Energy in CCS, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c02240

20966 Shicheng Dong, Jun Yan, Weitang Li, et al., Predicting σ0π2 Carbene-Mediated Hydroboration and Bis-carbene Functionalization of Dinitrogen, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c00726

20967 Mahesha, A. H Udaya Kumar, N.K. Lokanath, Structural and Computational Investigations of Amide Derivative: Conformational, Supramolecular Analysis, and Biological Evaluation, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025012815

20968 Ricardo Pino–Rios, Condensed-to-bond dual descriptor for the analysis of electron density rearrangement in π-conjugated compounds, J. Math. Chem. (2025) https://link.springer.com/article/10.1007/s10910-025-01730-z

20969 Rasham Zulfiqar, Danish Ali, Muhammad Arif Ali, et al., Design and Prediction Physicochemical Properties of Piperazinium and Imidazolidinium Based Ionic Liquids: A DFT and Docking Studies, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.202405487

20970 Kanghou Ma, Caiyue Sun, Yitao He, et al., Amphiphilic Surfactants: A Mechanistic Insight into the Enhancement of Silicon Anodes in Lithium-Ion Batteries, Energy Storage Mater. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2405829725002983

20971 Alina I. Levitskaya, Olga D. Fominykh, Marina Yu. Balakina, Theoretical predictions for the development of molecular glasses with quadratic nonlinear optical activity on the basis of azochromophores with various cyano-containing acceptors, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225009407

20972 Doli Roy, Kangkan Mallick, Priyanka Roy, et al., Exploring Diverse Molecular Interactions of Some Amino Acids in the Aqueous Solution of an Antiemetic Drug (MCH) through Physicochemical and Computational Approaches, J. Chem. Eng. Data (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jced.4c00577 (Multiwfn was not properly cited!)

20973 Maksim Luginin, Aleksandra Paderina, Anastasia Sizova, et al., Does Metal Matter: ComparingPhotophysical Properties of Bis-Cyclometalated AlkynylphosphoniumAu(III) and Pt(II) Complexes, Preprints (2025) https://doi.org/10.20944/preprints202505.0351.v1

20974 Jiabin Li, Haoran Guan, Shiyang Zhu, et al., Organic cathode with high-density active sites and extended π-conjugated structure for advanced high-performance lithium-ion batteries, J. Coll. Interf. Sci., 696, 137858 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021979725012494

20975 Hui Dong, Yuxiang Bu, Sodium Electron Solvation and Reactivity at Water Surface, Commun. Comput. Chem., 1, 13 (2025) https://global-sci.com/article/91835/sodium-electron-solvation-and-reactivity-at-water-surface

20976 Yiyu Wang, Hongxia Yu, Lina Zhang, et al., Development and mechanistic insights into a novel deep eutectic solvent-based aqueous two-phase system for sustainable recovery of ginsenosides from Panax quinquefolius L., Ind. Crops Prod., 231, 121145 (2025) https://www.sciencedirect.com/science/article/pii/S0926669025006910

20977 Shasha Chen, Rongrong Li, Chengyan Zhang, et al., The enhanced role of formic acid on sulfuric acid-ammonia-driven nucleation in forest regions and polluted city areas, J. Environ. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1001074225002992

20978 Zhao-qun Gao, Shuo-zhen Hu, Qing-gang Zhou, et al., Enhancement of formic acid electro-oxidation efficiency via spontaneous polarization electric field by ferroelectric tourmaline on platinum surface, Chem. Eng. J., 515, 163609 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725044432

20979 Dipankar Das, Bishwajit Ganguly, Recognition of G-series Nerve Agents via Aryl─C─H Interactions with [6]Cycloparaphenylene: A Computational Study, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.202405508

20980 Yousif H. Azeez, Rebaz A. Omer, Khdir A. Othman, et al., A Comprehensive Study of Pharmacologic Complexity: Study of Interactions and Properties of Paracetamol, Aspirin, Naproxen, and Diclofenac, Electon. J. Chem., 17, 50 (2025) http://dx.doi.org/10.17807/orbital.v17i1.19889 (Multiwfn was not properly cited!)

20981 Kangkan Sarmah, Farnaz Yashmin, Amit Das, et al., Noble Gas Decorated Planar Tetracoordinate Oxygen, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp01278c/

20982 S. Selvakumar, A. Prabaharan, P. Manikandan, Mohammad Nikpassand, Anticancer Potential of Pyrazole-Triazole Derivatives: A Multidisciplinary Approach Combining Quantum Chemistry, Spectroscopy, and Molecular Docking, Biochem. Biophys. Res. Commun. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0006291X2500703X

20983 Lanyue Qi, Hao Zhang, Yue Yang, et al., Coupled electron delocalization and multi-dimensional porosity engineering in TiO2 hollow spheres-embedded carbon nanofiber aerogels for efficient photocatalytic aniline degradation, Chem. Eng. J., 515, 163690 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725045243 (Multiwfn was not properly cited!)

20984 Yanhua Wang, Ruizhen Tong, Ruihan Liu, et al., Aging characteristics of polylatic acid microplastics and their adsorption on hydrophilic organic pollutants: mechanistic investigations and theoretical calculations, Environ. Pollut., 376, 126441 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0269749125008140 (Multiwfn was not properly cited!)

20985 Erick Cerpa, Alba Vargas, Luz Diego, et al., Tuning of Aromaticity and Reactivity in Gold-Substituted Cyclopropenyl Cations, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/Content/ArticleLanding/2025/CP/D5CP01112D

20986 Jun Wang, Wenjing Shi, Ying Xiong, et al., Regulating aggregation and optical properties of rigid-flexible ligand via metal coordination for multifunctional applications, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525006894

20987 Susovan Bera, Sudip Bhunia, Rosa M. Gomila, et al., Synthesis, structural characterization, and DFT investigation of a mixed-valence Co(iii)/Co(ii) complex stabilized by supramolecular interactions, RSC Adv., 15, 15530 (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ra/d5ra02432c

20988 Linyun Mou, Wei Jiang, Ya Lu, et al., Strawberry preservation using multilayer chitosan films grafted with phenolic acids and loaded with γ-CD-MOFs encapsulated antifungal agents, Int. J. Food Microbiol., 439, 111247 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0168160525001928 (Multiwfn was not properly cited!)

20989 Yuwei Luo, Yonghua Zhang, Xiumei Chen, et al., Preparation, characterization, and antifungal activity of (E)-2-octenal/β-cyclodextrin inclusion complex against the blue mold in citrus fruit caused by a prochloraz-resistant Penicillium italicum strain, J. Appl. Microbiol., lxaf115 (2025) https://academic.oup.com/jambio/advance-article-abstract/doi/10.1093/jambio/lxaf115/8128838?redirectedFrom=fulltext

20990 Karthik Krishnasamy, , Thangavel Subramani, Molecular-Scale Insights into Hydrogen Bond Interaction and Proton Transfer on Carbon Dot and Amantadine, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025012736

20991 Yunyu Shi, Yingkang Liu, Ruirui Chang, et al., Aspartame Endowed ZnO-Based Self-Healing Solid Electrolyte Interface Film for Long-Cycling and Wide-Temperature Aqueous Zn-Ion Batteries, Nano-Micro Lett., 17, 254 (2025) https://link.springer.com/article/10.1007/s40820-025-01765-6 (Multiwfn was not properly cited!)

20992 Mingqin Jiang, Yanling Qiu, Chenkai Mu, et al., Unsaturated Organic Sulfonate-Based Electrolyte Reinforced Interface for Stable Na3V2(PO4)2F3|HC Full-batteries with Long Duration at 4.1 V, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adfm.202507767

20993 Zhi-Qiang Zhu, Xiao-Long Huang, Xi Yang, et al., Photoinduced direct C-H cyanoalkylation of azauracils via electron donor-acceptor complex activation, Org. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qo/d5qo00613a/

20994 Xinrong Li, Shuliang Chen, Futing Zi, Xianzhi Hu, Adsorption properties and selectivity of resin with amine group for gold in thiosulfate solution, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625021070

20995 Shuangfei Zhu, Yao Li, Enliang Liu, Yang Liu, Thermal Stability Difference between NQ and NOG: Insights from Pyrolysis Reactions via First-Principles Molecular Dynamic and Quantum Chemistry Modeling, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c00533

20996 Yalan Zhang, Zhixiang Yuan, Bin Xie, et al., Tailoring Anion-Enriched Solvation Structures in Phosphate-Based Electrolytes for Safety-Enhanced Lithium Metal Batteries, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adfm.202504367

20997 Minghui Jiang, Xueqing Bi, Peiwen Xiao, et al., Enhancing the Demulsification of W/O Emulsions via Optimizing the Molecular Structure of Non-ionic Polyether Demulsifiers, J. Polym. Res., 32, 185 (2025) https://link.springer.com/article/10.1007/s10965-025-04417-w

20998 Yongkang Cui, Dongfang Guo, Xinyue Chen, et al., The impact of directly introducing aromatic nitrogen heterocycles on the performance of CO2 capture by diethylenetriamine/diethylene glycol dimethyl ether biphasic solvents: experimental and theoretical analysis, Chem. Eng. J., 515, 163625 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725044596

20999 Ying Wang, Yilong Wang, Jiahong Yu, et al., Anion/cation size modulation for tunable persistent room temperature phosphorescent organic salts, Chem. Eng. J., 515, 163726 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725045619

21000 Rana Abd-ElSalam, Nada A. Khaled, Medhat A. Ibrahim, Anion/cation size modulation for tunable persistent room temperature phosphorescent organic salts, Sci. Rep., 15, 16662 (2025) https://www.nature.com/articles/s41598-025-00371-1

21001 Peng Chen, Xin-Yuan Jiang, Kai Chen, Mechanism of EnT-mediated amino-sulfonylation of alkenes with N-sulfonyl ketimine: a DFT investigation, RSC Adv., 15, 15724 (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ra/d5ra02290h

21002 Shabbir Muhammad, Jannat Bibi, Bakhet A. Alqurashy, et al., Molecular Tailoring by furan and thiophene Heterocycles to optimize nonlinear optical and Photovoltaic Efficiency, J. Photochem. Photobiol. A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1010603025002369

21003 Boxing An, Feihong Chu, Yaze Zhang, et al., Bottom-up self-assembly of Ti3C2Tx/SA aerogel for highly efficient dyes wastewater purification, J. Environ. Chem. Eng., 13, 116988 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2213343725016847

21004 Jiangbin Xu, Wei Yang, Yuanfa Liu, et al., Rationally designed smartphone-assisted dual-mode sensing platform based on B, N-doped carbon dots for fluorescent and colorimetric detection of propyl gallate, Talanta (2025) https://www.sciencedirect.com/science/article/abs/pii/S0039914025008069 (Multiwfn was not properly cited!)

21005 Yuxuan Huang, Zhihua Tao, Zewei Lin, et al., Effect and mechanism of mercaptobenzoheterocyclic derivatives as brighteners in acid sulfate tin electroplating, Electrochim. Acta (2025) https://www.sciencedirect.com/science/article/abs/pii/S0013468625008217

21006 Longjie Liu, Atsushi Kitada, Atsuo Yamada, Ternary Potassium Single Cation Ionic Liquids Explored by Bayesian Optimization, J. Phys. Chem. B (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5c01869

21007 Daljeet Singh, P. Praveena, B.K. Sarojini, et al., Synthesis, SC-XRD, Quantum chemical, Hirshfeld surfaces and Molecular docking analysis of N-substituted pyrazoline derivative: 4-(5-(anthracene-10-yl)-3-(thiophen-2-yl)-4,5-dihydropyrazol-1-yl)benzonitrile, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025013523

21008 Hongxing Yang, Wangjin Yang, Shiwei Lai, et al., NO2-promoted heterogeneous photochemical oxidation of SO2 to sulfates on brown carbon, Environ. Pollut. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0269749125008231

21009 Peng Wu, Zai-Dong Shao, George Z. Chen, et al., Gallate-based metal–organic frameworks for the selective removal of trace ammonia via hydrogen bond engineering, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625021264

21010 Tian Gao, Zhong-Yao Han, Hong-Chi Chen, et al., Comparative Study on the Remediation of Fluridone-Contaminated Soil by Fluidized Bed DBD Plasma, Plasma Proc. Polym. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/ppap.70036 (Multiwfn was not properly cited!)

21011 Tatiana S. Svalova, Daria I. Antipina, Anna A. Saigushkina, et al., Voltammetric Determination of Chloramphenicol Based on Glassy Carbon Electrode Modified With 3,6-Diethynyl-9H-Carbazole Electrodeposited Functional Layer, Electroanal. (2025) https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/full/10.1002/elan.12055 (Multiwfn was not properly cited!)

21012 Israel A. Ekoro, Justina I. Mbonu, Christiana E. Ogwuche, et al., Theoretical investigation of solvent effects on reactivity, spectroscopic properties, and inhibitory potential of a dihydropyridine derivative against Vibrio cholorae: DFT, molecular docking and pharmacokinetics evaluation, Discover Chem., 2, 116 (2025) https://link.springer.com/article/10.1007/s44371-025-00189-w

21013 Jing Fan, Yuting Pan, Long Ma, et al., Highly efficient and selective CO2/H2 separation by graphene adsorbent with amine modification, Int. J. Hyd. Energy, 137, 281 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0360319925024036

21014 Wang Wang, Kun Song, Shuqi Zou, et al., Long-Lifetime and Multicolor Room-Temperature Phosphorescence of Carbon Quantum Dots Derived from Biomass: Applications on Convolutional Neural Network, ACS Appl. Nano Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsanm.5c01578

21015 Yanrong Wang, Shigui Qiu, Shengwen Tan, et al., Alternant P-Type/N-Type Conjugated Bipolar Copolymer Cathodes for Advanced Aqueous Zinc-Ion Batteries, ACS Nano (2025) https://pubs.acs.org/doi/abs/10.1021/acsnano.4c18862

21016 Wei Lv, Huiwen Zhang, Na Sai, et al., The Impact of Quercetin- Geniposide Interaction on the Growth and Properties of Quercetin Nanocrystals, Nat. Prod. Commun. (2025) https://doi.org/10.1177/1934578X251332861

21017 Zeyuan Chen, Junjun Zhao, Shuangfei Zhu, et al., Quantum chemistry and molecular dynamics study on the intermolecular interactions and stability of NL24 and MTNP complexes, Comput. Theor. Chem., 1250, 115282 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2500218X

21018 Leandro Ayarde-Henríquez, Jacopo Lupi, Bernardo Ballotta, Stephen Dooley, Evans–Polanyi-like Formulations for Rapidly Predicting Key Depolymerization Barriers in Xylopyranoses: Toward the Faster Development of Kinetic Models for Hemicellulose Pyrolysis, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/full/10.1021/acs.jpca.5c00675

21019 Yongliang Ma, Yajun Zhou, Xinyu Jiang, et al., Multi-pathway inhibition of heterocyclic amines in braised chicken by carnosic acid: Combined experimental and DFT calculations, Food Chem., 487, 144752 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625020035

21020 Houliang Sun, Zaka Ullah, Ledi Chen, et al., Photo-Assisted Liquid Organic Cathode with Ultralow Resistance and High Diffusion Coefficient for Membrane-Free Aqueous Zinc-Ion Battery, Adv. Energy Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/aenm.202501115

21021 Xin Miao, Yilin Jiang, Wenjing Liu, et al., An electrostatic potential modulation strategy for fluorescent probe coupled with deep learning enabling ultrafast and visual detection of meat freshness, Sens. Actuat. B, 441, 137974 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0925400525007506

21022 Xiu‑Jun Zheng, Qing‑Jiang Pan, Yan‑Ping Dong, Relativistic DFT investigation for reaction energies and electronic/bonding properties of Schiff-base polypyrrolic uranyl(V) complexes: effects of group 14-functionalized uranyl exo-oxo group, J. Mol. Model., 31, 159 (2025) https://link.springer.com/article/10.1007/s00894-025-06382-z

21023 Zhengming Yang, Khantaphong Charoenkal, Zhuochao Wang, et al., Ammonium recovery from wastewater by biochar with different N/O-doped groups and hierarchical pores: Synergistic enhancement mechanisms for strong negative electrostatic potential and micropore filling, J. Environ. Manag., 386, 125776 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0301479725017529

21024 Lei Zhao, Zelin Ma, Fei Zhang, et al., Water chain triggered droplet coalescence through hydrogen bonding rearrangement in water-in-oil emulsions, Coll. Surf. A, 721, 137220 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725011239

21025 Myasar Kh. Ibrahim, Hans Merlin Tsahnang Fofack, Hanan Tariq Subhi, et al., Convenient Synthesis, Spectroscopy Characterization, Biological Evaluation, and Computational Studies of Azo-Chalcone for DNA detection, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S002228602501302X

21026 Xintong Li, Xiaoya Li, Xin Ma, et al., Machine learning-driven QSAR study on efficient extractants for Mn2+-Mg2+ separation: Impact of steric hindrance and electronic characteristics on extraction performance, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625021471 (Multiwfn was not properly cited!)

21027 B. Aysha Rifana, Johanan Christian Prasana, S. Sakthivel, K. Venkata Prasad, Theoretical and Experimental Spectroscopic (FT-IR, FT-Raman & UV), Reactive sites, electronic investigation and biological analysis on Quinic acid- MTT assay on dose-dependent cytotoxicity study, J. Ind. Chem. Soc. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0019452225002134

21028 Feng He, Lingling Guo, Liqiang Liu, et al., Computational chemistry-based hapten design and antibody production for the immunochromatographic assay of maleic hydrazide in food and environmental samples, Food Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625019740 (Multiwfn was not properly cited!)

21029 Sohan Lal, Haixiang Gao, Jean'ne M. Shreeve, Computational Access to 1,3,5,6,7-Pentanitro-3,6,7-Triazabicyclo-[3.1.1]-Heptane (UIX): A Powerful Potential Explosive with Zero Oxygen Balance, Chem. Asian J. (2025) https://aces.onlinelibrary.wiley.com/doi/full/10.1002/asia.202500290

21030 Yuhui Ma, Yanru Huo, Yuxin Zhou, et al., The mechanisms of self-inhibited reactions during hydroxyl radical-induced degradation of aniline disinfection by products, J. Hazard. Mater., 494, 138568 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425014840

21031 Junxiu Zhao, Jingya Shi, Xiaoli Sun, et al., Heptamethine cyanine with 1239 nm fluorescence emission for in vivo imaging, Chin. Chem. Lett. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1001841725005029

21032 Mariusz Michalczyk, Wiktor Zierkiewicz, Arrangement of σ-Holes at Halogen Atom in Halonium Cation, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp00703h/

21033 Mengjiao Dong, Chensheng Li, Guowei Zhang, et al., Achieving Persistent and Efficient Blue Phosphorescence by Doping Electron-Deficient Benzenes Into Poly(Acrylic Acid), Adv. Opt. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adom.202500840 (Multiwfn was not properly cited!)

21034 Lei Liu, Qingyao Gao, Jihang Wang, et al., Supramolecular flame retardants towards fire safe polycarbonate with high thermal stability and smoke-suppression properties, J. Mater. Sci. Technol. (2025) https://www.sciencedirect.com/science/article/pii/S1005030225004955 (Multiwfn was not properly cited!)

21035 Micheal O. Odey, Sopuruchukwu E. Ogbodo, Stanley J. Oduma, Ene F. Otoh, Iridium Co-Doping on Silicon Carbide Nanotube With Antimony, Aluminum, and Germanium as Sensors for Dibutyl Phthalate (DBP): Insight From Computational Study, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.202501016 (Multiwfn was not properly cited!)

21036 Hongfei Du, Huang Zhang, Zixin Zhang, et al., Synergistic inhibition of Maillard reaction hazards: Multifunctional hydrocolloids enable healthier air-fried beef patties with reduced heterocyclic amines and AGEs, Food Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625020175 (Multiwfn was not properly cited!)

21037 Wenrong Che, Xuege He, Xiaoyu Zheng, et al., Rational design of anti-freezing dual-network hydrogels with superior mechanical and self-healing properties for advanced flexible electronics, Chem. Eng. J., 515, 163607 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725044419

21038 Leqi Chen, Yawen Yang, Zining Zhou, et al., Alkyl Substitution on the Phase Transition and Optical Properties of Lead-Based Molecular Ferroelastic Materials, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.5c00276

21039 Houliang Sun, Zaka Ullah, Ledi Chen, et al., Photo-Assisted Liquid Organic Cathode with Ultralow Resistance and High Diffusion Coefficient for Membrane-Free Aqueous Zinc-Ion Battery, Adv. Energy Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/aenm.202501115

21040 Feiyang Yin, Hua Fang, Regulating fluorescent properties and ESIPT behavior of novel scaffold-based fluorescent molecule by different substituents: A TD-DFT study, Comput. Theor. Chem., 1250, 115278 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002142

21041 Yingxue Zhang, Qiang Wang, Dingkai Hu, et al., Adsorption Mechanism of Fluorinated Hydrocarbon Gas Tracers (R134a) on Metal–Organic Frameworks (M-MOF-74, M = Mg, Ni, Co) as Novel Adsorbents, Appl. Organomet. Chem. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/aoc.70186

21042 Marlena M Gabriel, Synthesis and Chemistry of Cyclic Thioethers Containing Silicon, Dissertations Western of Illinois University  (2025) https://www.proquest.com/openview/6581c11b0570f0b8363116e141c54f12/1?cbl=18750&diss=y&pq-origsite=gscholar

21043 Yuanyuan Liu, Yudong Wang, Tingyu Zhou, et al., Photostable Cu-porphyrin networks for chromatically neutral anti-HEV contact lenses: A DFT-enhanced design strategy, J. Coll. Interf. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021979725012780 (Multiwfn was not properly cited!)

21044 Poonam Parkar, Mohsen Doust Mohammadi, Danial Velayati, Ajay Chaudhari, Reactivity of B12N12 nanocage toward nitrosyl halides: Adsorption of NOF, NOCl, and NOBr using DFT framework, Inorg. Chim. Acta (2025) https://www.sciencedirect.com/science/article/abs/pii/S0020169325002385

21045 Xin-Yu Wei, Li Song, Yu Chen, et al., Luminescent [(2-PBO)CuILP] complexes: Synthesis, crystal structures, properties, and TD-DFT calculation, Polyhedron, 277, 117601 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0277538725002153

21046 Hui Zhao, Lizi Liu, Bao Lu, et al., Intramolecular polarity engineering of acceptor-donor-acceptor motifs based covalent organic frameworks for promoting photocatalytic water purification, Appl. Catal. B (2025) https://www.sciencedirect.com/science/article/abs/pii/S0926337325004813 (Multiwfn was not properly cited!)

21047 Karzan Mahmood Ahmed, Rahman Azeez Muhammed, Rebaz Anwar Omer, et al., Design and Development of Innovative Thiourea-Based Compounds: Frontier Molecular Orbitals, Structural Optimization, Topological Characteristics, and Drug-Likeness Evaluations, Chem. Africa (2025) https://link.springer.com/article/10.1007/s42250-025-01281-5 (Multiwfn was not properly cited!)

21048 Cavya Jose, Abhradeep Sarkar, Kishor V. Khopade, Ramamoorthy Boomishankar, Portal Substituent Modulations in Chiral Imido–Pd(II) Cages for the Enhanced Separation of Styrene Oxide Enantiomers, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c01469

21049 Cui Luo, Peng-Hui Li, Wei-Ming Liao, et al., Strategic Metal Substitution for Enhanced Visible-Light-Driven Oxygen Evolution in Heterometallic MOFs, Chin. J. Struct. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0254586125001114

21050 Melkizedeck Hiiti Tsere, Rene Costa, Geradius Deogratias, et al., Effect of Electron Donor Groups on Optoelectronic Properties of Betalain Dyes: A DFT Study, ChemistryOpen (2025) http://doi.org/10.1002/open.202400525

21051 Yi Han, Shaofei Wu, Koon Yong Shawn Khoo, Chunyan Chi, Synthesis of fully π-conjugated non-alternant carbon nanobelts, Nat. Synth. (2025) https://www.nature.com/articles/s44160-025-00797-5

21052 Haoran Hu, Xusheng Cheng, Jianchi Wang, et al., High-performance alkaline zinc flow batteries enabled by functional electrolyte additive containing nucleophilic groups, Electrochim. Acta, 531, 146434 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0013468625007960

21053 Wenya Wang, Jiaman Li, Jianting Liu, et al., Non-planar Boron-Oxygen Multiple Resonance Thin-Film Fluorescent Sensor for High-Performance Vapor Phase BTEX Detection, Sens. Actuat. B (2025) https://www.sciencedirect.com/science/article/abs/pii/S0925400525007622 (Multiwfn was not properly cited!)

21054 Mingdong Wang, Yu Wang, Haoxian Huang, et al., Continuous site mutagenesis of fatty acid photodecarboxylase enables a highly thermostable enzyme for co-solvent-free decarboxylation, Biores. Technol., 432, 132683 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0960852425006492

21055 Huazangnaowu Bai, Ruiqi Qiao, Fang Xiao, et al., Recognition Site Density Regulation of Schiff Base Organic Porous Polymers for Ultrasensitive and Specific Fluorescence Sensing toward Gaseous DCP, Anal. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.5c01087

21056 Aoao Shi, Yanqi Jiang, Jinxiang Wang, et al., Organic Cation Transporter Mediates the Uptake of Quaternary Ammonium Compounds in Arabidopsis, Environ. Sci. Technol. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.est.5c03710

21057 Ruichen Liu, Huiying Wang, Tianren Zhang, et al., Property-Oriented Reverse Design of Hydrocarbon Fuels Based on c-infoGAN, J. Chem. Inf. Model. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.5c00676

21058 Ming Wei, Zhichao Ma, Xichen Sun, et al., Cobalt single-atom catalyst for hydrogen peroxide electrochemical detection in waterlogged foods and living cancer cells, Microchim. Acta, 192, 358 (2025) https://link.springer.com/article/10.1007/s00604-025-07227-5

21059 Min Zheng, Hongkun Zhao, Quaternary and its sub-ternary systems of 4-formylbenzoic acid + p-toluic acid + p-phthalic acid + N,N-dimethylformamide: Phase diagrams and DFT studies on adduct of p-phthalic acid with N,N-dimethylformamide, J. Chem. Thermodyn. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021961425000680

21060 Quanyu Hu, Ying Xu, Chuanxiang Zu, et al., Sustainable and clean separation process of triethylamine/methanol/water ternary azeotrope based on mechanism analysis and multiple performance evaluation, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625021847 (Multiwfn was not properly cited!)

21061 Yuanbo Sun, Bin Zhao, Ji Han, et al., Exploration of Li-decorated g-C2O monolayer for enhancing hydrogen storage via first-principles calculations, Int. J. Hyd. Energy, 138, 344 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0360319925024292

21062 Zhenyao Shi, Xinde Li, Dongrun Sun, Peng Jin, Structural Isomers and Superatomic Character of the Smallest Endohedral Azafullerene U@C27N, J. Clust. Sci., 36, 114 (2025) https://link.springer.com/article/10.1007/s10876-025-02833-y

21063 Joseph Kfoury, Computational Insights into Transition Metal Complexes: Advancements in Nitrogen Fixation, Spin Crossover, and Metalla-Dithiadiazole Chemistry, Thesis of Budapest University of Technology and Economics (2024) https://repozitorium.omikk.bme.hu/server/api/core/bitstreams/2be19a2b-a6d0-42a9-b810-55f8df2ce169/content (Multiwfn was not properly cited!)

21064 S.V. Aswathy, I.Hubert Joe, K.B. Rameshkumar, Spectroscopic and structural studies of fukugiside and morelloflavone biflavonoids in different Media combined with DFT and molecular docking calculations, J. Mol. Liq., 433, 127807 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225009845

21065 Shuqing Xiang, Zhiyong Luo, Yiwen Luo, et al., Kinetics and mechanism of 2,5-dichlorophenol removal by ferrate(VI): A combined experimental and computational investigation, J. Water Proc. Eng., 75, 107934 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2214714425010062

21066 Hui Fang, Yuanyuan Deng, Zhihao Zhao, et al., Multi-purpose immobilization of lipase onto modified magnetic nanoparticles: Characterization and enhancement of enzymatic interesterification, Biochem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1369703X25001688 (Multiwfn was not properly cited!)

21067 Vidyarani, A.H. Udaya Kumar, Mahesha, et al., N-1,3-thiazole-2-ylacetamide: An Efficient Novel Cocrystal Former with Carboxylic Acids, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025013821

21068 Zhiyun Chen, Shaohui Zheng, Exploring the Effects of Fluorination at the Central Unit of Y6-Type Nonfullerene Acceptors on Photovoltaic Properties: A Computational Investigation, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c02299

21069 Chang Gu, Tao Wang, Xian Qin, Xiaogang Liu, Halogen Bonding-Enabled Stabilization of Copper(I) Cluster Scintillators in Aqueous Environments, Adv. Opt. Mater. (2025) https://doi.org/10.1002/adom.202501022

21070 Yun-Hu Deng, Brendan F. Abrahams, Jian-Ping Lang, Design and Synthesis of a Cluster-Based Supramolecular Reaction Pump for the Efficient Catalysis of Amination Reactions, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c04980

21071 Xinyuan Bai, Yapeng He, Yating Wang, et al., Built-In “Vesicle-Like Structures” Electrolytes to Form Ion Channels for Dendrite-Free and Durable Zinc-Ion Hybrid Supercapacitors, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.5c03547 (Multiwfn was not properly cited!)

21072 Kanika Manchanda, Nabajyoti Patra, Lahu N. Dayare, Prasad V. Bharatam, Exploring the Electronic Properties of Cyclic Five-Membered 1,2,3-Triazolium Ions: A Quantum Chemical Study, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c01415

21073 Raad Nasrullah Salih, Haydar Mohammad‑Salim, Muheb Algso, Computational investigation of the cycloaddition reaction mechanism of 2,4,6-trimethyl-3,5-dichlorobenzonitrile N-oxide with arylacetylenes: insights from density functional theory and molecular docking, React. Kin. Mech. Catal. (2025) https://link.springer.com/article/10.1007/s11144-025-02857-5

21074 Sergi Burguera, Antonio Frontera, Osme Bonds in Molecular Crystals: Structural Insights, Substituent Effects, and Energetic Features, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.5c00371

21075 Duraisamy Thirumeignanam, Palanisamy Deepa, Balasubramanian Sundarakannan, et al., Evaluating the binding potency of the carbapenem (T208) ligand and modelled non-Halogen (NH2 and SH) and Halogen (Br, Cl, F) derivatives in Mycobacterium tuberculosis L. D-transpeptidase., J. Mol. Graph. Model. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1093326325001421

21076 Bo Hu, Wei Wei, Fengxia Liu, et al., A novel dual-functionalized ionic liquid biphasic absorbent with direct rich-phase regeneration and energy-saving properties was designed through experiments combined with quantum chemical calculations, Chem. Eng. J., 515, 163944 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725047795

21077 Yiming Lu, Weihong Shen, Zhong Li, et al., Structural Optimization of Aphid Repellents Based on the Low-Energy Conformation of (E)-β-Farnesene, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.5c01913

21078 Remya Geetha Sadasivan Nair, Arun Kumar Narayanan Nair, Rui Qiao, et al., Quantum chemical studies of solvents for CO2 capture, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225009729

21079 Mohd. Aslam, Sandeep Yadav, Madhur Babu Singh, et al., An insight for the sensing ability of Graphene Oxide for Pymetrozine through Electrochemical studies, In silico studies, and experimental approaches, J. Ind. Chem. Soc. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0019452225002146

21080 Qiuyu Xie, Yu Zhang, Yanqiu Pan, et al., A systematic approach to using a green deep eutectic solvent to separate a ternary mixture containing azeotropes, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625022233

21081 Lijuan Xie, Hao Dai, Di Liu, et al., Achieving high-performance non-doped OLEDs by combining AIE and HLCT luminescence features, Dyes Pigments (2025) https://www.sciencedirect.com/science/article/abs/pii/S014372082500275X (Multiwfn was not properly cited!)

21082 Qianlin Zuo, Yibing Ma, Gui Ma, et al., Sulfide nanoscale zero-valent iron activated persulfate improves the degradation efficiency of OBS (Sodium p-Perfluorous Nonenoxybenzenesulfonate), Chem. Eng. Sci., 315, 121875 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925006980

21083 Li Wang, Yi Zeng, Ruiqi yin, et al., Phase-Selective Organogelators with pH-Triggered Recovery for Efficient Oil Spill Treatment, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5c01318 (Multiwfn was not properly cited!)

21084 Wenruo Li, Xinyao Dong, Farva Ilyas, et al., Hydrated eutectic electrolytes with decoupled weakly hydrogen bonded solvated structures enable fast kinetics for high-performance zinc-ion batteries, Chem. Eng. J., 515, 163965 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725048004

21085 Wendi Zhang, Xianwei Hu, Mouhamadou Aziz Diop, et al., Analysis of the microscopic properties and Raman spectra of molten NaF-AlF3-CaF2-Al2O3 using first-principles molecular dynamics, Phys. Scr., 100, 065946 (2025) https://iopscience.iop.org/article/10.1088/1402-4896/add3a0/meta

21086 Weipeng Li, Weizhuo Xu, Zhaopeng Sun, et al., A tungsten polyoxometalate mediated aqueous redox flow battery with high open-circuit voltage up to 2 V, Nat. Commun., 16, 4654 (2025) https://www.nature.com/articles/s41467-025-60018-7 (Multiwfn was not properly cited!)

21087 Xinyong Meng, Wei Hu, Jinlong Yang, Intrinsic Electric Fields Promote Delocalized Interlayer Excitons in Janus In2SSe Moiré Bilayers, J. Phys. Chem. Lett., 16, 5272 (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5c01078

21088 Khushboo Bhardwaj, Pramod K. Verma, Sharma S. R. K. C. Yamijala, Phosphole Substitution for Enhanced Power Conversion Efficiencies in Organic Solar Cells, Adv. Theory Simulat. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adts.202500421

21089 Ahmadullah Khaliqyar, Hadi Fallah Moafi, Khatereh Ghauri, Introduction and investigating some properties of new dicationic ionic liquid with a chelate-based spacer of Fe-Schiff Base complex (ChILs): a computational chemistry approach, Ionics (2025) https://link.springer.com/article/10.1007/s11581-025-06312-2

21090 Ning Zhang, Hui Zhao, Xiaoyu Liu, et al., Mo-doped CdS: optimized electronic structure boosts carrier separation, J. Mater. Chem. A (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ta/d5ta01107h/ (Multiwfn was not properly cited!)

21091 Long-Zhang Dong, Zi-Yi Liao, Ling-Xiang Bao, et al., Modulating Adsorption Kinetics in a 3D-Interconnected Nanocavity Framework with Narrow Apertures for Enhanced Propylene Separation, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c03677

21092 Fang-Lin Liu, Li-Xia Bai, Jin-Chang Guo, Hua-Jin Zhai, Ternary CaBe2B7– Cluster: A Turning Nanoclock, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c01601

21093 Joshua K. Sailer, Duc Ly, Andrew Wang, Enantioselective and Diastereoselective Synthesis of Spiroazabicyclo[2.n]alkanes by Rhodium-Catalyzed Cyclopropanations, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/6826a61850018ac7c5739260

21094 Sicheng Yan, Xiaomeng Hu, Yan Wu, et al., ITGA4 Contributes to 5-Fluorouracil Resistance by Up-Regulating PI3K/AKT Signaling: Evidence from Network Pharmacology, Molecular Docking and Experimental Verification, Drug Design, Development and Therapy (2025) https://www.dovepress.com/article/download/103096

21095 Faizan Ahmad, Mohamed Saber Lassoued, Qian-Cheng Luo, et al., Site Specific In3⁺-Alloying Unlocks Intense Photoluminescence and High Stability in Antimony Halide Hybrids for WLED and Anticounterfeiting Applications, Adv. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adma.202418435

21096 Yuqing Xu, Desheng Liu, Meishan Wang, Enhancement of Gating Performance for Molecular Field-Effect Transistors by Tuning Quantum Interference, Adv. Mater. Technol. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/admt.202401734

21097 Dong Su, Xinyu Ma, Junkui Miao, et al., DNA enrichment using deep eutectic solvents for improved PCR detection in Antarctic krill oil, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625022488

21098 Quanjie Zhong, A length descriptor to measure the linear and third-order nonlinear optical responses of atomic-cluster isomers, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cp/d5cp00810g

21099 Ming Lin, Yihong Liu Jinzhao Guan, et al., Investigation of Structural Dynamics in KF-ZrF4 Molten Salt Systems via High-Temperature Raman Spectroscopy and Quantum Electrochemical Methods, Inorg. Chem. (2025) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.5c00861

21100 Chenkai Mu, Tianyu Li, Chengbo Zhan, et al., Harnessing Solvation Chemistry of Pentavalent Vanadium for Wide-temperature Range Vanadium Flow Batteries, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202508456

21101 Huihui Wu, Lingling Guo, Xinxin Xu, et al., A highly specific antibody profiled by hapten prediction and its application in an immunoassay for Anilazine, J. Hazard. Mater., 494, 138668 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425015845 (Multiwfn was not properly cited!)

21102 Min Li, Yibing Ma, Gui Ma, et al., Efficient degradation of dodecyl dimethyl benzyl ammonium chloride by activated carbon-loaded nanoscale zero-valent iron activated persulfate, J. Water Proc. Eng., 75, 107730 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2214714425008025

21103 Siqi Wang, Jieyi Wang, Jiayi Cui, et al., Insights into the turn-on mechanism of SNN fluorescent probe for Al3+ and Zn2+ detection, Comput. Theor. Chem., 1250, 115291 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002270

21104 Tianshu Lu, Shihao Xu, Hao Zhong, et al., Computer-driven formulation development of dipyridamole dry nanosuspension, Int. J. Pharm., 679, 125739 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0378517325005769

21105 Tazeem Fatima, Shamsa Bibi, Shabbir Muhammad, et al., Systematic Computational Designing of Efficient Phenalene and Pyrene Based Derivatives to Tune the Optical and Nonlinear Optical Response, J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04330-x (Multiwfn was not properly cited!)

21106 Kai Wang, Rui Chen, Yabing Du, et al., Theoretical exploration of the structural evolution and electronic properties of LiAln−/0 (n = 3–20) clusters, Comput. Theor. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002282

21107 Yangeng Peng, Xianzhao Zhang, Fengmao Liu, et al., Metal-based ionic liquid-modified Mn/N co-doped biochar for tetracycline removal in environmental remediation: High-efficiency adsorption and interaction mechanisms, J. Environ. Chem. Eng. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2213343725018822

21108 Xu Li, Xiangyu Li, Ru Feng, et al., Unraveling the crucial role of Al distribution in ordered mesoporous silica for ultra-stable CO2 adsorption, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725048181

21109 Hamid Reza Masoodi, Sotoodeh Bagheri, Effects of Polar Organic Solvents and Intramolecular Hydrogen Bond on Stability, Tautomerism and Electronic Properties of Schiff Bases: A DFT Study, Inorg. Chem. Res. (2025) https://www.inorgchemres.org/article_221351_660b7b668234a2fb317b0920923c281c.pdf

21110 Zhanjiang Duan, Shunping Shi, Chunyu Yao, et al., Reversible hydrogen storage of Mg-decorated C7N3: A study based on density functional theory, J. Energy Storage, 127, 116673 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2352152X25013866

21111 Eco-Friendly Fe3O4@MnO2 Catalysts: Efficient Degradation of Metformin and High Adaptability, Water, Air, & Soil Pollut., 236, 446 (2025) https://link.springer.com/article/10.1007/s11270-025-08071-2 (Multiwfn was not properly cited!)

21112 Weirong Zhou, Guoxuan Gu, Yuan Gao, et al., Humidity-Tolerant ppb-level NOx Sensors Based on Ag2Te/CeO2 Nanocomposites for Smart Greenhouse Farming, ACS Sens. (2025) https://pubs.acs.org/doi/abs/10.1021/acssensors.5c00055 (Multiwfn was not properly cited!)

21113 Na Yang, Xingyuan Zhang, Juanqiong Ma, et al., Synergistic integration of three-dimensional covalent organic frameworks and molecularly imprinted nanocavities for selective extraction of chiral 10-deacetylbacatin III, J. Chromat. A (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021967325004194

21114 Siqi Yang, Peng Wei, Yahan Liu, et al., Oriented Screening of Deep Eutectic Solvents for Asphaltene Dispersion via Strong Hydrogen Bonding, Ind. Eng. Chem. Res. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.5c00345

21115 Ke-Wei Tong, Yan-Hu Wang, Jing Du, et al., Splicing Them Together: Construction of Polyoxovanadate–Organic Polyhedra-based Pyrgoscage and Catenane, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202504424

21116 Chunyun Tu, Weijiang Huang, Sheng Liang, et al., Theoretical study of two-photon absorption and fluorescence emission properties of bipyrazine (or hexaazatriphenylene) core based donor-π-acceptor-π-donor framework chromophores, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cp/d5cp00302d

21117 Xiong Li, Mingyue Xia, Chenjun Hu, et al., The regulation on molecular properties of trans-cinnamaldehyde (trans-3-phenylprop-2-enaldehyde) by external physical electric field, Results Chem., 16, 102376 (2025) https://www.sciencedirect.com/science/article/pii/S2211715625003595

21118 Wenqiang Ye, Yuepeng Wang, Bolang Li, et al., Design of azo-functionalized D-A conjugated organic polymers for photocatalytic reduction of ultra-low concentration CO2, Appl. Catal. B, 377, 125520 (2025) https://www.sciencedirect.com/science/article/abs/pii/S092633732500503X

21119 Kalpana Sharma, Rimpi Devi, Vikas Ghule, Srinivas Dharavath, Re-engineering of FOX-7 Structure: Computational Assessment of Structural Modifications on Explosive Performance and Safety, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj01457c/

21120 R.S. Bemina, T. Joselin Beaula, P. Pandi, A. Mariappan, Unveiling the Influence of Different Solvents in Interactions and Spectral Aspects on the Drug Metabolism of 3-hydroxy-2-(3-nitrophenyl) 4H- chromen-4-oneby Experimental and Quantum Chemical Calculations, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025013894

21121 Zhong- Yu Peng, Ting Chen, Chuanqi Shen, et al., Versatile Drug Carrier of Two-dimensional Supramolecular Assemblies, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025014577 (Multiwfn was not properly cited!)

21122 Yifan Wang, Chen Zhao, Zhifei Zhang, Gang Tao, Analysis and evaluation of thermal hazards for 2,2′-azobis (2-imidazoline) dihydrochloride (AIBI) and its mixtures with incompatible substances, Proc. Safety Prog. (2025) https://aiche.onlinelibrary.wiley.com/doi/full/10.1002/prs.12695

21123 Sheng-Jie Lu, Deciphering σ-aromaticity and transition-metal-directed structural evolution in RuSi12−/RuSi12 clusters: Synergistic photoelectron spectroscopy and ab initio insights Available to Purchase, J. Chem. Phys., 162, 204302 (2025) https://pubs.aip.org/aip/jcp/article-abstract/162/20/204302/3347483/Deciphering-aromaticity-and-transition-metal

21124 Menghui Wang, Jinjin Li, Xiner Ning, et al., Mechanism of iron (III) ion-induced gels of Ulva lactuca polysaccharides and application in probiotic encapsulation, Int. J. Biol. Macromol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141813025051062

21125 Xinwen Gai, Panpan Chen, Jingang Wang, Effects of metal intercalation on the optoelectronic behavior and aromatic stability of bilayer heterostructures of [18]annulene and corannulene, Surf. Interf., 69, 106764 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468023025010211

21126 Muhammad Usman Khan, Abida Anwar, Riaz Hussain, Junaid Yaqoob, et al., Symmetry Breaking and Charge Delocalization as Key Drivers Toward Tuning Electronic, Static and Frequency-Dependent NLO Properties in Alkali Metal-Substituted [Mn; M=Li, Na, K; n=1–4] Tetracyclopentatetraphenylene Derivatives: A DFT Investigation for Electro-Optic Applications, J. Comput. Biophys. Chem. (2025) https://www.worldscientific.com/doi/abs/10.1142/S2737416525500450

21127 Yanheng Ma, Xuefeng Yan, Linghui Zhang, et al., Combining Experiment and Theory to Understand the Corrosion Inhibition of Salicylamide and Sesamol Derivatives, Surf. Interf. Anal. (2025) https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/full/10.1002/sia.7417 (Multiwfn was not properly cited!)

21128 Unraveling the Sensing Mechanism of an ESIPT-Based Ratiometric Fluorescent Probe for the Detection of Phosgene: A Theoretical Study, J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04376-x

21129 Qingrui Zeng, Ziang Jia, Yingyang Song, et al., Novel ketone-based IPDA phase change absorbents for highly efficient wide-concentration-range CO2 capture and low-energy regeneration, Engineering (2025) https://www.sciencedirect.com/science/article/pii/S2095809925002590 (Multiwfn was not properly cited!)

21130 Fan Yang, Mengsha Han, Xudong Zhang, et al., Green and low-viscosity deep eutectic solvents for the extraction of quinoline from wash oil: Experimental investigation and molecular dynamics simulation, Chin. J. Chem. Eng. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1004954125001910

21131 Hao Qin, Mintao Pang, Jie Cheng, et al., Rational design of hydrophobic type Ⅴ deep eutectic solvents as efficient CO2 absorbents, Chem. Eng. Sci., 315, 121904 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925007274

21132 Sawera Iqbal, Zobia Irshad, Riaz Hussain, et al., Role of Thiophene-Based Halogenated Non-Fused Ring Containing Acceptor Molecules for Efficient Organic Photovoltaics, J. Comput. Biophys. Chem. (2025) https://www.worldscientific.com/doi/abs/10.1142/S2737416525500449

21133 Zhouyang Cheng, Shoufeng Jiao, Zhengzheng Liao, et al., Mussel-inspired synthesis of covalent organic framework and MXene composite for high-performance adsorption of diclofenac sodium, Coll. Surf. A (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725011914 (Multiwfn was not properly cited!)

21134 Xiao Xiao, Qianyi Hong, Xixian Yan, et al., Extreme Confinement Effects on the Incorporated Dyes in Metal-Organic Frameworks, Authorea (2025) https://www.authorea.com/doi/full/10.22541/au.174744567.78720890 (Multiwfn was not properly cited!)

21135 Hui Zhao, Chengkai Zhang, Bao-Liang Han, et al., Gram-Scale Synthesis of an Ultrastable 38-Nuclei Copper(I) Alkynide Nanocluster for Unraveling Bifunctional Photocatalysis, Nano Lett. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.nanolett.5c01986 (Multiwfn was not properly cited!)

21136 Tingli Du, Xiaowei Yang, Wei Pei, et al., Carbon defects engineering in hexagonal boron nitride for single photon emission and spin qubits Open Access, APL Quantum, 2, 026127 (2025) https://pubs.aip.org/aip/apq/article/2/2/026127/3347495

21137 Boqing Tian, Majiaqi Wu, Xiaoni Yang, et al., Molecular dynamics simulation of water vapor barrier properties for silicon nitride deposited by PECVD, J. Alloys Comp., 1032, 181147 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0925838825027082

21138 Wenlong Li, Yuwan Du, Yuan Liu, et al., Differentiation and identification of CA series synthetic cannabinoids based on SERS technology coupled with support vector machine, Sens. Actuat. B, 441, 138024 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0925400525008007

21139 Ya-ping Tao, Qi-feng Jiang, Xin-Hui Zhang, Ri-qing Liu, Effect of Fluorinated Substitution on the Properties of Phenylethylamine Derivatives: A Density Functional Theory Study, Russ. J. Gen. Chem., 95, 1104 (2025) https://link.springer.com/article/10.1134/S1070363225600882

21140 Yajie Meng, Jiawei Xu, Jian Hao, et al., Ligand-field-controlled catalysis: Enzymatic hydrolysis of N, N-dimethylformamide, Int. J. Biol. Macromol., 315, 144538 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141813025050901

21141 Fei Xue, Jun Zhang, Zhongcheng Ma, Zhonggang Wang, Polarity-Enhanced Covalent Organic Frameworks for Sacrificial-Agent-Free Synthesis of Hydrogen Peroxide under Visible Light Catalysis, ChemSusChem (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cssc.202500624

21142 Yilei Chen, Unraveling the influence mechanisms of different substituents on the chemical activity of N-heterocyclic phosphines via theoretical calculations, J. Mol. Model., 31, 166 (2025) https://link.springer.com/article/10.1007/s00894-025-06390-z

21143 Noorhan Ali Hamza, Haider Ali Hamza, Muhsen Abood Muhsen Al-Ibadi, et al., QTAIM view of Ru–Ru bonding in a series of tri-ruthenium hydride clusters: [{CpRu(μ-H)}3(μ3-BH)], [{CpRu(μ-H)}3(μ3-H)2], [{CpRu(CO)}3(μ-BO)(μ-H)2], and [{CpRu(μ-H)}3(μ3-AlEt)], J. Mol. Model., 31, 165 (2025) https://link.springer.com/article/10.1007/s00894-025-06395-8

21144 Rui Miao, Yanfei Li, Xin Zhang, et al., Exploring the Degradation Mechanism of Bisphenol-A with Low Fe2+&H2O2 Content and the Toxicity Evolution of Oxidation Intermediates, Water Cycle (2025) https://www.sciencedirect.com/science/article/pii/S266644532500025X (Multiwfn was not properly cited!)

21145 Qurrat-ul-Ain, Sammer Yousuf, Summaiyah Bibi, et al., A multilayered supramolecular chelate of diclofenac-appended AgI-hydrazide as an efficient anti-inflammatory, anticancer, and nanometal dispersing material, in comparison to analogous ZnII-hydrazide, Mater. Adv. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ma/d5ma00265f

21146 Peter L. Rodríguez-Kessler, Alvaro Muñoz-Castro, Al2B7. An Extension to the Inverse Sandwich B9 Cluster Featuring Lewis Acid Sites And Planar Aromaticity, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cp/d5cp01078k

21147 Shigang Li, Xiaoyun Zhao, Bonding Ru(II)-based probe with blue-emitting carbon dots for the optical sensing of aqueous dissolved oxygen: Synthesis and performance, J. Photochem. Photobiol. A, 468, 116505 (2025) https://www.sciencedirect.com/science/article/abs/pii/S101060302500245X (Multiwfn was not properly cited!)

21148 Pratyashee Barukial, Rajib Nandi, Nipu Kumar Das, et al., Synergistic in silico exploration of some pyrazole-based potential anticancer agents: a DFT, molecular docking, and molecular dynamics study, J. Mol. Model., 31, 167 (2025) https://link.springer.com/article/10.1007/s00894-025-06385-w

21149 P. Divya, V. S. Jeba Reeda, A. Amala Jeya Ranchani, et al., Comprehensive Study of Ascorbic Acid with Solvent Interactions: Structural, Spectroscopic, and Biological Properties, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.202500863

21150 Pengbo Zhang, Yuzhu Liu, Jie Wei, et al., An amphoteric and hydrogen-bond-rich artificial α-amino acid for highly durable aqueous redox flow batteries, Nat. Commun., 16, 4727 (2025) https://www.nature.com/articles/s41467-025-59962-1 (Multiwfn was not properly cited!)

21151 P. L. Rodr´ıguez-Kessler, Structural and Bonding Insights into B8Cu−3 Clusters: A DFT Study, Arxiv (2025) https://arxiv.org/pdf/2505.14839

21152 Yafei Luo, Siyao Li, Luqiong Huang, et al., Theoretical investigation of the effect of alkali metal on the performance of Al12N12 nanocluster as a drug delivery for the 5-fluorouraci, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025013882

21153 Mehdi Damou, Abdulaziz M. Almohyawi, Ehsan Ullah Mughal, et al., Structural insights and electronic properties of piperidine derivatives: a DFT and MD simulation approach, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02510-w

21154 Yong-Hui Zhou, Xiao-Jia Liu, Zhen Shen, You-Xuan Zheng, Heteroleptic red iridium(III) complexes with donor containing main ligands and dithionate ancillary ligand, Dyes Pigments (2025) https://www.sciencedirect.com/science/article/abs/pii/S0143720825002700 (Multiwfn was not properly cited!)

21155 Runyu Shi, Dan Huang, Yanxi Wang, et al., Selective profiling of non-canonical nucleic acid structures via size-discriminative supramolecular probes, Arxiv (2025) https://arxiv.org/pdf/2505.15035

21156 Chen Lei, Lin Manchen, Mao Chengkai, et al., Modulating oxidative capacity to simultaneously enhance microplastics aging and reduce adsorption performance: A novel approach to environmental remediation, Environ. Res., 279, 121870 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0013935125011211

21157 Guoyang Shi, Haoyu Guo, Tianchu Gao, et al., Unveiling Spectrum–Structure Correlation in Vibrational Spectroscopy: Task-Driven Deep Learning Classification Balancing Global Fusion and Local Extraction, Anal. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.4c05842

21158 Jingping Li, Huijie Guo, Yanan Zhong, et al., Theoretical study of novel D-A-π-A-π-A conjugated organic dye sensitizers: impact of alkyl chain and electron-withdrawing functional groups substitution, Solar Energy, 297, 113621 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0038092X25003846

21159 G. Venkatesh, Khayala Mammadova, A. Manikandan, et al., Synthesis, Characterization, Antimicrobial and Antiproliferative Activities, Molecular Docking, and Physicochemical Properties of Novel Hydrazinecarbothioamide Derivatives, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025014486 (Multiwfn was not properly cited!)

21160 Nada Glumac, Maksym Fizer, Nikola Sakač, et al., Study of a 1,3-dioctadecyl-1H-1,2,3-triazol-3-ium cation for potentiometric surfactants sensing applications, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225010086

21161 Dominik Dusza, Mateusz Pokora, Li Ji, Piotr Paneth, Theoretical investigation of F430-catalyzed dehalogenation of chloro-alkanes. A comprehensive DFT benchmark, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cp/d4cp04500a

21162 K.B. Nerkar, Poonam Parkar, Ajay Chaudhari, Metal-Cluster (Be, Sc, Ti) decorated C24 nanocages and their hydrogen storage performance, Carbon Trends (2025) https://www.sciencedirect.com/science/article/pii/S2667056925000768 (Multiwfn was not properly cited!)

21163 Nivedita Srivastava, Jaya Srivastava, Shubham Srivastava, Santosh Kumar Srivastava, DFT Studies, Electronic Structure Analysis and Molecular Docking of a Dimethyl-4-(4-hydroxy-2-oxo-2H-chromen-3-yl)-5- phenyl-1-(p-tolyl)-1H-pyrrole-2,3-dicarboxylate: A Combined Theoretical and Computational Approach, Int. J. Emerg. Trends Eng. Develop. (2025) https://www.researchgate.net/profile/Santosh-Srivastava/publication/392011188_A_Combined_Theoretical_and_Computational_Approach/links/68304295be1b507dce8eecee/A-Combined-Theoretical-and-Computational-Approach.pdf

21164 Mahesha, A.H. Udaya Kumar, P.V. Vinisha, N.K. Lokanath, Influence of the position of methoxy group of β-diketone ligand on structural conformation and supramolecular features of mononuclear cu(II) complex, Inorg. Chim. Acta (2025) https://www.sciencedirect.com/science/article/abs/pii/S0020169325002415

21165 Boran Hao, Yimin Luo, Wenjun Chan, et al., Multi-branched cage molecules synergistically physically and chemically crosslink transparent, robust, and reusable adhesive by mimicking gecko setae, Chem. Eng. J., 516, 164102 (2025) https://www.sciencedirect.com/science/article/abs/pii/S138589472504937X

21166 Yunxiong Zeng, Yunpeng Yang, Yingchun Xia, et al., The interfacial regeneration enabling silver phosphate/alginate hydrogel efficient removal of tetracycline under visible light irradiation, J. Environ. Chem. Eng. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2213343725018809

21167 Naved Azum, Khalid A. Alzahrani, Muhammad Tariq Saeed Chani, et al., Computational investigations on the anaesthetic drug, tetracaine (TCA) by DFT, TD-DFT, molecular docking, and molecular dynamic simulation analysis, J. Biomol. Struct. Dyn. (2025) https://www.tandfonline.com/doi/abs/10.1080/07391102.2025.2503977

21168 Nebahat Aytuna Çerçi, Betül Aydın, Mehmet Naz, et al., Development and evaluation of an alginate-based cream formulation from Sargassum vulgare: Antimicrobial, antioxidant, and safety assessments, Algal Res. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2211926425002218 (Multiwfn was not properly cited!)

21169 Biao Zhang, Baoshan Guan, Weidong Liu, et al., Mechanisms of Intermolecular Interactions and Molecular Dynamics in Anionic and Nonionic Surfactant Microemulsions, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.5c01425

21170 Long Zhao, Xin Xing, Junjie Li, et al., Solubility of Indole-3-butyric Acid in 19 Monosolvents: Characterization, Determination, Molecular Simulations, and Model Correlation, J. Chem. Eng. Data (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jced.5c00115

21171 Zheng Liu, Yufan Feng, Yongxi Cui, et al., Tuning ligand substituents of metal-organic frameworks enhances laccase-like activity for pesticide detection, Food Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625021430

21172 Jiayi Ding, Zhaoyang Ju, Tengfei Fu, et al., Structural stability of Calmodulin-target peptide complex at different temperatures based on molecular dynamics simulation, BMC Chem., 19, 143 (2025) https://bmcchem.biomedcentral.com/articles/10.1186/s13065-025-01515-0

21173 Chuanlei Liu, Qiyue Zhao, Yupeng Cui, et al., Constructing Interpretable Machine Learning Models for Predicting Reaction Equilibrium Constant of Carbonyl Sulfide with Organic Amines, J. Phys. Chem. B (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5c01441

21174 Ruonan Jiang, Zhenzhen Cai, Huazangnaowu Bai, et al., Precise Modulation of the π-Conjugated Bridge of Naphthalimide-Based Probes for High-Performance Fluorescent Sensing of H2O2, Anal. Chem. (2025) https://pubs.acs.org/doi/10.1021/acs.analchem.5c01015 (Multiwfn was not properly cited!)

21175 Nova Pratiwi Indriyani, Nabil Khwarizmi Syuhada, Aditya Wibawa Sakti, et al., Deciphering the Mechanism of the Nickel-Catalyzed Catalytic Transfer Hydrogenation of Furfural to Furfuryl Alcohol, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c00853

21176 Ghazal Rabiee, Fahimeh Hooriabad Saboor, Fereshte Kassaee, et al., Adsorption Analysis of CO, CO2, H2S and HCN Molecules on Al6N6 Nano-Cluster in Gas and Solution Phases: A DFT Study, Adv. J. Chem. A, 8, 1613 (2025) https://www.ajchem-a.com/article_219348.html

21177 Wenyuan Xu, Linhong Bao, Kehan Wu, et al., AlCl3-Modified ZSM-5(4T)@NH2-MIL-53(Al) Core-Shell Catalyst for Catalytic Synthesis of Dimethyldichlorosilane: A DFT Study on the Disproportionation Mechanism., J. Solid State Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022459625002713

21178 Udoh Ekaette Sunday, Muofunanya I. Stephanie, Favour Otuonye, et al., Computational investigation of stigmasterol as a potential therapeutic agent for cervical cancer: insights from density functional theory (DFT) and molecular docking studies, In Silico Pharm., 13, 77 (2025) https://link.springer.com/article/10.1007/s40203-025-00361-1 (Multiwfn was not properly cited!)

21179 Fuquan Xie, Beibei Xu, Peng Chen, et al., Developing Dual-State Emission Berberine Derivatives as Theranostic Agents by Reducing Nonradiative Transition Pathways, J. Med. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.5c00191

21180 Jie Yu, Xupeng Zhang, Qiong Wu, et al., Molecular engineering of benzimidazole-linked conjugated microporous polymers as cathodes for air-rechargeable aqueous zinc-organic batteries, J. Coll. Interf. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021979725013888 (Multiwfn was not properly cited!)

21181 Xiaoyan Yu, Yun Su, Hang Su, et al., Achieving high-voltage polymer-based all solid-state batteries based on thermodynamic and kinetic degradation insights, eScience (2025) https://www.sciencedirect.com/science/article/pii/S2667141725000631

21182 Xiaoyu Zhang, Qingfang Zhang, Yujian Zhang, et al., Theoretical explorations about the ESDPT mechanism associated with solvent-polarity effects for PBSAN fluorophore, Chem. Phys. Lett., 876, 142188 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009261425003288

21183 R B Shakuntala, J Keshavayya, Hareesha Nagarajappa, et al., Synthesis, characterization and geometrical optimization of azo dyes derived from the substituted pyrazole and benzothiazole amines coupled with 3-N, N-diethyl amino phenol, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025014759 (Multiwfn was not properly cited!)

21184 You Li, Yilong Wang, Dongxiang Li, et al., Unravelling pyridine substitution position and solvent polarity regulate TICT and ESIPT mechanism for 2-(2-hydroxyphenyl)-benzothiazole derivatives, Comput. Theor. Chem., 1250, 115300 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002361

21185 Xu Yang, Meng-Si Zhu, Xu-Qin Ran, et al., Strategic incorporation of α-diimine structures into nitrogen-enriched covalent organic frameworks for enhanced organic iodine capture, Microchem. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0026265X25014626 (Multiwfn was not properly cited!)

21186 Zhuolin Qing, Qirui Qin, Zekun Yang, et al., Simple sulfuration of layered double hydroxide modulating efficient 1O2 formation in peroxymonosulfate activation: In-situ regeneration of catalyst, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725050259

21187 Wenxiao Li, Haiyu Zhao, Jiayu Guo, et al., Effects of modification modules-adjusted intermolecular forces on docetaxel prodrug Nanoassemblies: From assembly mechanisms to in vivo fate, J. Controlled Release (2025) https://www.sciencedirect.com/science/article/abs/pii/S0168365925005140 (Multiwfn was not properly cited!)

21188 Edak K. Agi-Odey, Idongesit J. Mbonu, Israel A. Ekoro, Musa Runde, Adsorption and sensor properties of NO2 and SO2 gases by Palladium and Silicon modified fullerene material: A computational study, Nano-Struct & Nano-Obj., 42, 101488 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2352507X25000587

21189 Shan Tu, Heng Xiao, Cheng Zhang, et al., Application of THz spectroscopy combined with density functional theory in analyzing weak intermolecular interactions between dihydrouracil and its isomers, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525007863

21190 Baonian Zhu, Yuefeng Yan, Jingzhe Hong, et al., Accelerated proton transport modulates dynamic hydrogen bonding networks in eutectic gel electrolytes for low-temperature aqueous Zn-metal batteries, J. Energy Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2095495625004218

21191 Santosh L. Gaonkar, Divya Nayak, P. Preethi Kumari, et al., Exploring the Anticorrosive Effects of an Imidazole Derivative on Mild Steel in Sulfamic Acid: A Combined Experimental and Theoretical Perspective, Journal of Bio- and Tribo-Corrosion, 11, 72 (2025) https://link.springer.com/article/10.1007/s40735-025-00992-z

21192 Tao Zhang, Xiaoqing Zhu, Jiyang Xiong, et al., Electron displacement polarization of high-dielectric constant fiber separators enhances interface stability, Nat. Commun., 16, 4867 (2025) https://www.nature.com/articles/s41467-025-60256-9

21193 Feiyan Lu, Xiangkun Dong, Jingci He, et al., Polybenzimidazole enhance sulfonated polyimide composite proton exchange membrane with acid–base interaction, J. Polym. Res., 32, 199 (2025) https://link.springer.com/article/10.1007/s10965-025-04433-w

21194 Pan Wang, Lu Li, Enze Yao, Yunlong Ji, A Resonance Hybrid Design for Stable Aqueous Organic Redox Flow Batteries, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202423219

21195 De-Chao Chen, Yue-Ju Yang, Shi-Xiong Li, et al., Structure Deformation, Spectral Properties, Reaction Activity of (ZnSe)n(n = 3 and 6) under the External Electric Field, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.5c02451

21196 A. H. Udaya Kumar, Mahesha, K. J. Pampa, et al., Noncovalent interaction analysis and bioactivity evaluation of a novel chlorinated Schiff compound, J. Biomol. Struct. Dyn. (2025) https://www.tandfonline.com/doi/abs/10.1080/07391102.2025.2504007

21197 Lei Zhao, Zelin Ma, Daoling Peng, et al., Theoretical prediction of pressure-stabilized all-nitrogen N12 molecular crystal with π-π stacking, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cp/d5cp01409c

21198 Jabir H. Al-Fahemi, Faten A. Aljiffrey, Elshafie A. M. Gad, Mahmoud A. A. Ibrahim, QSAR study and theoretical investigation on the lethality of halogenated aliphatic hydrocarbons toward Aspergillus (A.) Nidulans, AIMS Environ. Sci., 12, 419 (2025) https://www.aimspress.com/aimspress-data/aimses/2025/3/PDF/Environ-12-03-019.pdf

21199 Shuang Long Jiang, Qi Liang Lu, Qi Quan Luo, Structures and properties of M2Cn (M = Be, Mg; n = 8–20) clusters, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02519-1

21200 Zhuwen Shao, Wenchun Jiang, Jingbin Zeng, et al., pH-dependent degradation mechanisms of tetracyclines by non-radical 1O2: A theoretical perspective based on DFT, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625023871

21201 Kangwei Xu, Zhekai Xie, Xu Kang, Ruibo Wu, Probing intermediate folding patterns determined the carbon skeleton construction mechanism of cyathane diterpene, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp01137j/

21202 Xinrui Zhang, Zhiyue Han, Electronic excitation behavior and anharmonic IR spectrum characteristics of RDX, J. Mol. Model., 31, 175 (2025) https://link.springer.com/article/10.1007/s00894-025-06398-5

21203 Jiaqi Cui, Li Zhang, Zhisheng Li, et al., Synergistic inhibition mechanism of inhibitor ions (Ca2+, Cl−) on oxygen-containing functional groups in coal, Int. J. Coal. Prep. Util. (2025) https://www.tandfonline.com/doi/abs/10.1080/19392699.2025.2511017

21204 Haimyapriya Buragohain, Ramesh C. Deka, Kaushik Talukdar, Intermolecular Interactions of Nitrogen-Substituted Chalcogen Heterocycles: From Electron Density to Binding Energy Landscapes, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/683010161a8f9bdab55e3497

21205 Xiaomin Qiu, Xiaoyu Cao, Fan Zhang, et al., Unraveling the intermolecular interaction profiles of poly(ionic liquid)s with phenolic compounds: Insights into aromaticity, stacking, and bonding, Fuel, 400, 135753 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0016236125014784

21206 Penglai Yao, Jiale Ou, Dede Zhao, et al., An AIE-activated fluorescent sensor for one-step concurrent detection and bioimaging of perfluorooctanoic acid and perfluorooctane sulfonate in vitro and in vivo, J. Hazard. Mater., 494, 138765 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425016814

21207 Juan Dang, Li-ao Gao, Xue Jia, et al., New micro- and macro- perspective on the removal process of 1H-benzotriazole by UV/PDS: Degradation mechanism, kinetics and multi-factor impact on removal efficiency, J. Environ. Manag., 387, 125941 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0301479725019176 (Multiwfn was not properly cited!)

21208 Zirui Pu, Chunyan Wu, Yifan Ren, et al., Pollutant electronic properties modulate oxidation pathway selection in 3D electrochemical system: Mechanistic insights in adaptable water remediation, Appl. Catal. B, 378, 125537 (2025) https://www.sciencedirect.com/science/article/abs/pii/S092633732500520X

21209 Ye Wang, Jingxiao Zhang, Hongrui Zhang, et al., Thermodynamic properties and intermolecular hydrogen bonding in 1,2-Propanediol/Diethylenetriamine Mixtures: Experimental and computational insights, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225010232

21210 Yifei Guo, Lijuan Ding, Xiaoxue Lang, et al., Dual-targeting chemoimmunotherapy co-delivery system based on self-assembly and core-shell structure, Biomed. Pharmacoth., 188, 118156 (2025) https://www.sciencedirect.com/science/article/pii/S0753332225003506 (Multiwfn was not properly cited!)

21211 Steve Scheiner, Semicoordinate and Halogen Bonding to Group 10 and Group 8 Metals, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cp/d5cp01662b

21212 Zhi Han, Ping Liu, Yanjun Zuo, et al., N2O and NO formation and inhibition influenced by calcium (Ca) during coal char combustion, Fuel, 400, 135827 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0016236125015522

21213 Edak K. Agi-Odey, Idongesit J. Mbonu, Uwakima S. Ikoedem, Michael O. Odey, Chemical tailoring of silicon carbide nanotubes as sensors for polybrominated diphenyl ether (PBDE): A computational study of bismuth mono-doping and co-doping with chalcogenides, J. Ind. Chem. Soc., 102, 101800 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0019452225002353

21214 Dandan Li, Xiaoyu Wang, Chen Xie, et al., Deciphering cadmium effects on biodegradation of triphenyl phosphate in sediments: Insights from molecular biology and computational chemistry, J. Hazard. Mater., 494, 138752 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425016681

21215 Jin Qian, Sai Bai, Xiaohui Mi, et al., Insights into norfloxacin biodegradation and the fate of antibiotics resistance genes associated with sulfur-driven autotrophic denitrification, Chem. Eng. J., 516, 164212 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725050478 (Multiwfn was not properly cited!)

21216 Mahesha, A. H Udaya Kumar, M. J Nagesh Khadri, et al., Analysis of supramolecular self-assembly in μ-phenoxide bridged heterocyclic β-diketone dinuclear Cu (II) complex, Synth. Metals (2025) https://www.sciencedirect.com/science/article/abs/pii/S0379677925000578

21217 Yue Yang, Zihong Xu, Zhenjun Xiao, et al., Research on the mechanism of flumequine degradation by ultraviolet light activated trichloroisocyanuric acid, Environ. Res., 281, 121976 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0013935125012277

21218 Peng Tang, Jian Zhang, Xueying Li, et al., Photodetachment Dynamics and Structural Flexibility of Undercoordinated Iridium Halides IrCln– (n = 3−5): An Experimental and Theoretical Investigation, ChemPhysChem (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202500170

21219 Mohamed Chellegui, Ines Salhi, Ali Ben Ahmed, et al., Mechanistic study of the [2 + 2] cycloaddition of ethylene with ketene derivatives via MEDT, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02520-8

21220 N.A. Svinkin, V.M. Kondratev, R.G. Polozkov, et al., Silicon nanowire based sensorics of acids and bases, St. Petersburg State Polytechnical University Journal. Physics and Mathematics., 18, 145 (2025) https://physmath.spbstu.ru/userfiles/files/articles/2025/1.1/25_145-151_18(1_1)2025.pdf

21221 Hao Zhang, Xiaoyan Zhuang, Yutong Wang, et al., Viscosity-thickening mechanism of polyethylene isobutyl ether in supercritical carbon dioxide, Coll. Surf. A, 723, 137346 (2025) https://www.sciencedirect.com/science/article/abs/pii/S092777572501249X

21222 Zhonghua Hao, Wenna Ai, Neil Qiang Su, Unveiling the Delicate Balance of Polarity and Strain Effect in Determining the Site-Selective Intramolecular Hydrogen Atom Transfers, J. Phys. Chem. A (2025)https://pubs.acs.org/doi/10.1021/acs.jpca.5c00340

21223 Xingzhu Tang, Chaofan Sun, Xin Tian, et al., Unveiling antioxidant and tyrosinase inhibitory activities of ESIPT-based flavonoids: DFT/TD-DFT calculations and molecular docking, J. Photochem. Photobiol. B, 268, 113190 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1011134425000934

21224 Qi Wu, Changhua Wang, Yingying Li, et al., Enhanced photocatalytic synthesis of H2O2 by triplet electron transfer at g-C3N4@BN van der Waals heterojunction interface, Acta Physico-Chim. Sin. (2025) https://www.sciencedirect.com/science/article/pii/S1000681825000633

21225 Murat Ebic, Faranak Sadegh, Muhammad Ans, et al., Molecularly tailored quaternary pyridinium salt for post-treatment to enhance defect passivation and charge carrier dynamics in perovskite solar cells, J. Energy Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2095495625004280 (Multiwfn was not properly cited!)

21226 Yu Zhu, Liwei Ying, Xianfeng Du, et al., Revealing the mechanism underlying the phase transitions of high-amylose maize starch in ethylene glycol: An experimental and molecular dynamics simulation study, Food Chem. X, 28, 102597 (2025) https://www.sciencedirect.com/science/article/pii/S2590157525004444

21227 Chenyue Wang, Lei Zhang, Chuanyue Chen, et al., Sequential construction of stable nitrogen–oxygen compounds using high-throughput quantum mechanical calculations and customized machine learning model, J. Mater. Chem. A (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ta/d5ta00267b/

21228 Ling Yuan, Han Zhang, Hang Yu, et al., Machine Learning Reveals Key Adsorption Mechanisms for Oxyanions Based on Combination of Experimental and Published Literature Data, Environ. Sci. Technol. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.est.5c03992 (Multiwfn was not properly cited!)

21229 Sofiane Benmetir, Mohamed Chellegui, BENHAMED LAKHDAR, et al., Mechanistic Insights into the Regio- and Stereoselectivity of [3+2] Cycloaddition Reactions between N-methyl-phenylnitrone and trans-1-chloro-2-nitroethylene within the Framework of Molecular Electron Density Theory, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/nj/d5nj01419k

21230 Xiao-Chun Fan, Xun Tang, Tong-Yuan Zhang, et al., Stable narrowband blue OLEDs by modulating frontier molecular orbital levels, Nat. Commun., 16, 4936 (2025) https://www.nature.com/articles/s41467-025-60172-y

21231 Dias Mustazheb, Mannix P. Balanay, Computational design of organic hole-transporting materials: A case study of indigoids for tin-based and mixed-metal perovskite solar cells, Mater. Chem. Phys. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0254058425007461

21232 Suyu Qiu, Decheng Zhao, Tao Ye, et al., Regulating p-type conjugation in bipolar polyimide covalent organic frameworks for high-performance zinc dual-ion batteries, Chem. Commun. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cc/d5cc01460c (Multiwfn was not properly cited!)

21233 Wenlong Qin, Junyu Zhu, Abdual Basit, et al., Integrated colorimetric and fluorometric sensor for the detection of Cu2+ and glyphosate in food samples and bioimaging, Food Chem., 489, 144905 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625021569

21234 Menglin Chang, Ziyuan Yuan, Nianjie Liang, et al., Interfacial thermal transport suppression by hydrogen insertion in an epitaxial Al/Si heterostructure Available to Purchase, Appl. Phys. Lett., 126, 212201 (2025) https://pubs.aip.org/aip/apl/article-abstract/126/21/212201/3347847/Interfacial-thermal-transport-suppression-by

21235 Nora H. Al-Shaalan, Hafiz Ali Rizwan, Muhammad Usman Khan, et al., The Dual Role of Porphyrin Nanocarriers in Favipiravir Sensing and Drug Delivery: A DFT Perspective, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/nj/d5nj01520k

21236 Miyi Li, Can Lv, Feng Zhao, et al., Prediction of CO2 absorption in aqueous 1DMA2P solutions using thermodynamics and molecular dynamic simulations, AIChE J. (2025) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18917

21237 Hongxing He, Shunfei Li, Xintao Yang, et al., Superhydrophilic Quaternized Electrospun Nanofibers for Fast and Efficient Removal of Cr(VI) from Metallurgical Wastewater, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5c01799

21238 Oksana Fizer, Maksym Fizer, Mykhajlo Filep, et al., Deciphering the structural and functional peculiarities of the classic ionophore cetylpyridinium tetraphenylborate, J. Mol. Liq., 432, 127858 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225010359

21239 Jatinder Singh, Richard J. Staples, Jean’ne M. Shreeve, Bistetrazoles Featuring Ultra Thermal Stability, Org. Lett. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.5c01438

21240 Zheng Wang, Li-Yuan Xue, Yue Xu, Qi-Lin Zhou, Iridium-Catalyzed Asymmetric Hydrogenation of Aryl(4-hydroxyphenyl)ketones, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c06149

21241 Zi-Lin He, Jian-Bin Luo, Jing-Hua Chen, et al., A universal strategy toward two-component organic-inorganic metal halide luminescent glasses and glass-crystal composites, Sci. Adv. (2025) https://www.science.org/doi/full/10.1126/sciadv.adu1982

21242 Nguyen Huu Tho, Ngo Huyen Tran, Pham Hong Cam, Nguyen Minh Tam, Geometrical and electronic structures, stability, and aromaticity of copper-doped boron clusters BnCu0/− (n = 1—13), J. Mol. Model., 31, 179 (2025) https://link.springer.com/article/10.1007/s00894-025-06381-0

21243 ChengGang Li, HaiTao Zhao, Hao Tian, et al. Geometric structures, stability and properties of Mg3Bn0/ - n (n=1−8) clusters, J. Beijing Univ. Chem. Technol.(Natural Science), 52, 55 (2025) https://journal.buct.edu.cn/EN/PDF/10.13543/j.bhxbzr.2025.03.006

21244 Nour El Houda Belkafouf, Merzouk Saidj, Rachida Rahmani, et al., Structural and physicochemical properties of azo based materials for organic solar cell application: A DFT approach, J. Photochem. Photobiol. A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1010603025002667

21245 Hongtao Liu, Jiawei Wen, Lei Cao, et al., High-efficient separation mechanism of Co/Mo/V system by ethanolamine-induced phosphonic acid extractants, Chem. Eng. J., 516, 164242 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725050776

21246 T. Amna Sherin, P. V. Abdul Nazar, Sandhya Savita, et al., Computational and experimental insights into the spectroscopy, electronic states, and molecular docking of (2S)-2,6-diaminohexanoic acid [DAHA], BMC Chem., 19, 151 (2025) https://bmcchem.biomedcentral.com/articles/10.1186/s13065-025-01511-4

21247 Chenyu Zeng, Yongfei Ma, Yusheng Zhou, et al., In-situ electrochemically co-generating Fe(IV), •OH, and SO4•- for antibiotics degradation in waters, J. Environ. Chem. Eng. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2213343725020366

21248 Jian-Rong Wu, Yue-Jian Yang, Shi-Jie Ge, et al., B─N Covalent Bonds and Twin-Spiro Fused Design Strategy for the Construction of Narrowband Multiple Resonance Emitters, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202507553

21249 Qi Gao a, Xue Bai a, Yu Li, et al., Modulating the embedding position of nitrogen atom in [5]helicene:the design of hot-exciton materials, J. Lumin., 285, 121328 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022231325002686

21250 ShuPing, ZhangXiu Yin, Yue Meng, et al., Unlocking High-Performance Luminescence under Pressure: Mechanism of Emission Enhancement in Organic Cocrystal PCNTC-R, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c01494

21251 Yichen Tang, Qiang Xu, Qianwang Cheng, et al., Mechanism study on the pyrolysis of lignin in cotton stalks catalyzed by K2CO3 to produce guaiacol: Experiment and DFT simulations, J. Energy Inst. (2025) https://www.sciencedirect.com/science/article/abs/pii/S174396712500193X

21252 Rajib Nandi, Nabendu Paul, Tamal Banerjee, Molecular Dynamics Insights of CO2 Capture through Phosphonium-Based Deep Eutectic Solvents for Direct Air Capture, ACS Sustainable Chem. Eng. (2025) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.4c10594

21253 Abrar U. Hassan, Mamduh J. Aljaafreh, A Machine Learning Study to Explore the Structural Basis of Non-Conjugated Compounds for Their Optical Activity Features, Adv. Theory Simulat. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adts.202500140

21254 Baoqing Chen, Yudong Li, Chuanfang Zhao, et al., Accurate Identification of MDMB-Type Synthetic Cannabinoids through Design of Dual Excited-State Intramolecular Proton Transfer Site Probe and Deep-Learning, Anal. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.5c00700

21255 Nora Hamad Al-Shaalan, Hafiz Ali Rizwan, Muhammad Usman Khan, et al., Structural and energetic evaluation of boron carbide (B₁₆C₁₆) nanocage as a sensing material for A-series nerve agents: a DFT study, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02522-6

21256 Le Li, Jianjun Xu, Lei Fang, et al., Active Passivation Charge Transport in n-i-p Perovskite Solar Cells Approaching 26% Efficiency, Adv. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adma.202503903

21257 FanHong Han, Pengfei Ma, Xiaochuan Ren, et al., Generalized Valence Bond-Based Block-Correlated Coupled Cluster Theory with up to Five-Pair Correlation for Accurate Static Correlation of Strongly Correlated Systems, J. Phys. Chem. Lett., 16, 5601 (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5c00990

21258 Yulin Wang, Xiaoning Wei, Yajie Yue, et al., Development of a Green and Rapid Emulsive Liquid–Liquid Microextraction Method for Organophosphate Insecticides, ACS Sustainable Chem. Eng. (2025) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.5c04394 (Multiwfn was not properly cited!)

21259 Yi Zhang, Jingyuan Chen, Ruijing Jiang, et al., Hydrogen-induced deterioration of mechanical properties of polyethylene: Experimental and molecular dynamics analysis, Int. J. Hyd. Energy, 140, 164 (2025) https://www.sciencedirect.com/science/article/abs/pii/S036031992502631X (Multiwfn was not properly cited!)

21260 Ali A. Alizadehmojarad, Sergei M. Bachilo, R. Bruce Weisman, Guanine Functionalization of Single-Wall Carbon Nanotubes: A Quantum Chemical Study, ACS Nano (2025) https://pubs.acs.org/doi/abs/10.1021/acsnano.5c04839

21261 Rongzhen Zhang, Zhentao Jiang, Jingxin Rao, et al., Mechanistic Multi-Enzyme Engineering for High-Yield Bilirubin Biosynthesis, ResearchSquare (2025) https://www.researchsquare.com/article/rs-6554107/v1

21262 Ruyue Jin, Yuzhen Liang, Zhenqing Shi, Machine Learning Prediction of DOC-Water Partitioning Coefficients for Organic Pollutants from Diverse DOM Origins, Environ. Sci.: Processes Impacts (2025) https://pubs.rsc.org/en/content/articlehtml/2025/em/d5em00029g

21263 Indranil Maity, Suvojit Maity, Aheli Majumdar, Modulation of Electro-Chemical Sensing Properties in MoSe2 Nanosheet towards CO Detection via Incorporating Foreign Platinum Atom, 2025 Devices for Integrated Circuit (DevIC) (2025) https://ieeexplore.ieee.org/abstract/document/11012169 (Multiwfn was not properly cited!)

21264 Lalita Devi, Samiul Islam, Akanksha Manhas, et al., Synthesis, spectral, structural and quantum chemical computational analyses of ethyl 2-((3-cyanopyridin-2-yl)amino)cyclopent-1-ene-1-carboxylate, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025015133

21265 Fatemeh Mollaamin, Eco-friendly designing of zinc oxide nanoparticle as a potential semiconducting device for H2O-capture: A density functional theory study, Acta. Chim. Asiana, 8, 612 (2025) https://doi.org/10.29303/aca.v7i1.xxx

21266 T Amna Sherin, P V Abdul Nazar, Sandhya Savita, et al., Computational and experimental insights into the spectroscopy, electronic states, and molecular docking of (2S)-2,6-diaminohexanoic acid [DAHA], BMC Chem. (2025) https://pmc.ncbi.nlm.nih.gov/articles/PMC12123746/

21267 Erwin García-Hernández, Unveiling the chlorinated aliphatic hydrocarbon contaminants sensing properties of the biphenylene network through DFT calculations, J. Mol. Graph. Model., 140, 109099 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1093326325001597

21268 Priyanka Roy, Modhusudan Mondal, Ayesha Hossain, et al., Investigation of the Host–Guest Inclusion Complex of 4-Aminopyridine with α-Cyclodextrin: A Physicochemical and Computational Study for Biochemical Applications, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025014723

21269 Hengtong Xia, Xiaoxin Hu, Wulong Zhang, et al., Polyaspartic acid-modified sulfur quantum dots as a triple-function antiscalant, antibacterial agent, and fluorescence tracer for industrial water treatment, Desalination (2025) https://www.sciencedirect.com/science/article/abs/pii/S0011916425005600

21270 г. Д. А. Алёшин, Н. Л. Ермолаев, С. В. Пантелеев, ЭНЕРГИИ СВЯЗИ ЭКСИТОНА В ПРОИЗВОДНЫХ БИФЕНИЛА С ФЕРРОЦЕНИЛЬНЫМИ И ФТОРСОДЕРЖАЩИМИ ГЕРМИЛЬНЫМИ ЗАМЕСТИТЕЛЯМИ, Химическая физика, 44, 30 (2025) https://www.researchgate.net/profile/Nikolai-Ermolaev/publication/392195402_Energii_svazi_eksitona_v_proizvodnyh_bifenila_s_ferrocenilnymi_i_ftorsoderzasimi_germilnymi_zamestitelami/links/6838858fdf0e3f544f5bd042/Energii-svazi-eksitona-v-proizvodnyh-bifenila-s-ferrocenilnymi-i-ftorsoderzasimi-germilnymi-zamestitelami.pdf

21271 Divya Kumar, Murali Ravi, Qingqing Liu, et al., Poly((biphenyl)m-(aryl methylpiperidine)n-(dibenzothiophene)p)-Based Proton Exchange Membrane for High-Temperature Fuel Cell Application, ACS Appl. Polym. Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsapm.5c01396 (Multiwfn was not properly cited!)

21272 Debasish Barman, Youichi Tsuchiya, Chihaya Adachi, Poly((biphenyl)m-(aryl methylpiperidine)n-(dibenzothiophene)p)-Based Proton Exchange Membrane for High-Temperature Fuel Cell Application, Nat. Commun., 16, 5023 (2025) https://www.nature.com/articles/s41467-025-59893-x

21273 Bingqing Sun, Haoyang Song, Yi Nan, et al., Investigations on the Multiple Excited State Intramolecular Proton Transfer Processes and Twisted Intramolecular Charge Transfer/Twisted Intramolecular Charge Shuttle States of a Fluorescence Sensor Based on Schiff Base, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c01903

21274 Bingqing Sun, Haoyang Song, Yi Nan, et al., Investigations on the Multiple Excited State Intramolecular Proton Transfer Processes and Twisted Intramolecular Charge Transfer/Twisted Intramolecular Charge Shuttle States of a Fluorescence Sensor Based on Schiff Base, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c01903

21275 Gaetano Ricci, Claire Tonnelé, David Casanova, Optical Addressability of the Arylnitrene Spin Triplet, J. Phys. Chem. Lett., 16, 5659 (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5c01024

21276 Jing Wang, Yusheng Jia, Rui Li, et al., Machine Learning-Accelerated Prediction of Lewis Acid Site Positioning for Long-Chain Mono-olefin Aromatization on Zn2+/HZSM-5 Catalysts, ACS Catal., 15, 10130 (2025) https://pubs.acs.org/doi/abs/10.1021/acscatal.5c00459

21277 Wenlu Sun, Yulu He, Lei Fang, et al., Refresh organic electrodes for high-power and long-cycle applications, Nat. Commun., 16, 5075 (2025) https://www.nature.com/articles/s41467-025-60355-7

21278 R. Geetha, V. Balachandran, N. Thirughanasambantham, et al., Molecular structure, vibrational spectra, RDG, biological activities and experimental and theoretical investigation: N-(4-(−4-(2-(4- Hydroxyphenyl)-4, 5-diphenyl-1H-imidazol-1-yl) phenylsulphonyl) phenyl) acetamide, Results Chem., 16, 102409 (2025) https://www.sciencedirect.com/science/article/pii/S2211715625003923 (Multiwfn was not properly cited!)

21279 Shirong Yan, Lei Chen, Wu-Jie Guo, et al., Divergent Donor-Excited Photoinduced Electron Transfer Effect: Unsuppressed Second Near-Infrared Fluorescence but Unexpected Role in Activatable Imaging-Guided Photothermal Therapy, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.5c05129

21280 Zhi Han, Ping Liu, Yanjun Zuo, et al., Mechanistic insight into the effect of CO on NH3, HCN, and HNCO release reaction during coal pyrolysis, Energy Sources A (2025) https://www.tandfonline.com/doi/abs/10.1080/15567036.2025.2512230

21281 Hua-Yang Ru, Ji-Kun Yang, Ya-Ni Yang, et al., Unprecedented stacking-dependent piezoluminescence enhancement in atomically precise superatomic gold nanoclusters, Sci. Adv. (2025) https://www.science.org/doi/full/10.1126/sciadv.adv0298 (Multiwfn was not properly cited!)

21282 Lvhan Zhu, Dongsheng Shen, Jiali Shentu, et al., Green and efficient removal of microplastics from water by ultrasound, Sep. Purif. Technol., 375, 133800 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625023974

21283 Lianjing Mao, Xiao Li, Pengrui Zhang, et al., Selective extraction of lithium isotopes using B15C5 derivatives modified with different groups: Experimental and theoretical perspectives, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/nj/d5nj01276g

21284 Abbas Ahmad Kassem, Chengmin Gui, Zhigang Lei, et al., Evaluation of nine candidate absorbents for VOC removal in biogas upgrading: Experimental and theoretical study, Sep. Purif. Technol., 375, 133865 (2025) https://www.sciencedirect.com/science/article/pii/S1383586625024621

21285 Duo Xu, Bowen Du, Xuan Jiang, et al., Sorption behavior of diclofenac sodium and venlafaxine on microplastics: a mechanistic study based on spectroscopy and density functional theory, J. Clean. Prod., 518, 145930 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0959652625012806 (Multiwfn was not properly cited!)

21286 Weizhen Fan, Anfei Wang, Jian Cai, et al., Electrolyte salts for large-scale application of sodium-ion batteries: NaPF6 and emerging alternatives, J. Power Sources, 650, 237519 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0378775325013552

21287 Cheng Ma, Lijing Gong, Wanfeng Lin, et al., Optical and nonlinear optical properties of rippled C84 derivatives comprising cyclically fused nonbenzenoid rings, Chem. Phys., 598, 112777 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0301010425001788

21288 Yantian Ji, Duo Xu, Shuangyun Bai, et al., Facilitated transport of Cd(II) by plasma-modified microplastics: Influence of surface functional groups and interaction mechanisms, Environ. Pollut., 381, 126600 (2025) https://www.sciencedirect.com/science/article/abs/pii/S026974912500973X

21289 Ting-Ting Meng, Ni Shuang, Zhang Ke, et al., Environmental fate of agricultural residue triclopyr: A new insight into the kinetics, mechanism, and risk by theoretical study, Chem. Eng. J., 517, 164479 (2025) https://www.sciencedirect.com/science/article/abs/pii/S138589472505315X

21290 Bing Tian, Xiao Huang, Xin-qi Wang, et al., Effect of doped sodium on the second-order nonlinear optical properties and intermolecular interactions in supramolecular fullerene architectures, J. Mol. Struct., 1343, 142903 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025015765

21291 M. Neela, B. Premalatha, P. Punitha, Structural and computational analysis of p-fluoro phenyl imino derivative, J. Mater. Sci., 36, 955 (2025) https://link.springer.com/article/10.1007/s10854-025-14849-1

21292 Gan Jin, Caijin Lei, Guangbin Cheng, et al., A Method for a Diamino Tricyclic Fused-Ring Energetic Material with Enhanced Stability, Org. Lett. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.5c01641

21293 Mengjun Wang, Shuo Zhang, Siyan Liu, et al., Inulin and metal-phenolic network single-cell encapsulation: Boosting the tolerance and intestinal colonization capability of Bifidobacterium lactis, Food Hydrocol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0268005X2500579X (Multiwfn was not properly cited!)

21294 Lei-Jun Cheng, Ke-Xin Chen, Quantum chemical study on NOx adsorption by alkali metal-loaded biochar, J. At. Mol. Phys., 43, 031008 (2026) https://doi.org/10.19855/j.1000-0364.2026.031008

21295 Fang Miao, Lun Xiong, Mingquan Jiang, et al., Choline hydroxide‑functionalized silica aerogel for efficient capture and immobilization of radioactive iodine vapor, Coll. Surf. A, 723, 137406 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725013093 (Multiwfn was not properly cited!)

21296 Lamthaka Willingson, Th. Gomti Devi, STUDY OF DOPAMINE-DIAZEPAM BIOMOLECULAR COMPLEX USING IEFPCM MODEL AND SPECTROSCOPIC TECHNIQUES, PANE J. Phys., 1, 7 (2025) https://journals.paneindia.org/index.php/pjp/article/download/1/4

21297 Kinetic enhanced separation via interfacial competitive salt effect: Shaoping Feng, Gaozhang Gou, Kun Huang, et al., Novel insight into the role of coexisting background ions during thin-layer organic film extraction, J. Rare Earths (2025) https://www.sciencedirect.com/science/article/abs/pii/S1002072125001978

21298 Hangyu Zhou, Xin Wang, Qingzhong Li, Steve Scheiner, Regium Bonds to Activated Methyl Groups: Transition to Covalent Bond and a Pentacoordinate Carbon Center, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c01338

21299 Suyang Wang, Feijie Wang, Chenhui Lu, et al., Thiourea-enhanced bifunctional covalent organic framework triboelectric nanosensor for high-efficiency detection and visualization of Hg2+ ions, J. Hazard. Mater., 495, 138838 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425017546

21300 Lu Gao, Tingting Ben, Fei You, et al., Hydroxyl radicals scavenging activity and corresponding mechanism of polyphenols in black pepper, J. Food Meas. Charact. (2025) https://link.springer.com/article/10.1007/s11694-025-03328-0

21301 Changyu Wang, Menghan Ma, Fulin You, et al., Theoretical study of the ESIPT mechanism of 2-(Benzothiazol-2-yl)-5-bromophenol(BBS-OH) and its derivatives, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02500-y

21302 Cai Donglin, Dong Shangli, Liu Hai, Zhang Xudong, First principles calculations of electronic structure and optical properties for radiation-induced oxygen related defects in silica glass, J. Nano-Cryst. Solids, 666, 123665 (2025) https://www.sciencedirect.com/science/article/pii/S0022309325002807

21303 Wenjun Liu, Xinghui Jin, Fang Yuan, Jianhua Zhou, Theoretical assessments of detonation properties on “K-6” based energetic derivatives, Theor. Chem. Acc., 144, 47 (2025) https://link.springer.com/article/10.1007/s00214-025-03201-9

21304 Yiyi Shen, Dichang Guan, Zhiyuan Xue, et al., Lithium Nitrate-Based Electrolyte for High-Performance and High-Safety Li-Ion Batteries, ACS Appl. Energy Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsaem.5c00783

21305 Mengqi Yuan, Kun Zhong, Zhenxiang Gong, et al., Investigation on vibrational spectra from acrylamide with density functional theory, J. At. Mol. Phys., 43, 031001 (2026) https://doi.org/10.19855/j.1000-0364.2026.031001

21306 Basanta Singha, Partha Pratim Gogoi, Penlisola Longkumer, et al., A holistic computational exploration of AZD7762 as a potent selective modulator of LXRα, LXRβ and FXR: An underexplored pathway in cancer therapeutics, Comput. Biol. Med., 194, 110433 (2025) https://www.sciencedirect.com/science/article/abs/pii/S001048252500784X

21307 Xianjun Yin, Kefan Zhang, Cui Xu, et al., Atomically Engineered Acridine Derivatives Serve as Metal-Free and Self-Sensitized Catalysts for Solar-Driven CO2 to Formic Acid with High-Efficiency and Near-Perfect Selectivity, Angew. Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202508620

21308 Fangjian Feng, Ziran Ju, Guobao Huang, et al., Chejuenolide D, an Anti-inflammatory 17-Membered Macrocyclic Polyketide from an iChip-Domesticated Marine Bacterium Hahella sp. NBU794, ResearchSquare (2025) https://www.researchsquare.com/article/rs-6606796/v1

21309 Shaoqing Wang, Yan Huang, Qing Ma, Fu-Xue Chen, Theoretical research on tricyclic-based as high-energy performance energetic materials, J. Mol. Model., 31, 183 (2025) https://link.springer.com/article/10.1007/s00894-025-06401-z

21310 Wei-Hua Mu, Lin Zhu, Jia-Wei Yu, et al., A Pd(II) → Pd(0) → Pd(II) Catalytic Cycle Enables the Generation of Bis(o-carborane)s: Confirmed by Reproduced Yields and Ratios, Regioselectivities, Additive and Substituent Effects, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c00652

21311 Nannan Cheng, Zuzhi Chen, Xiaoyang Liu, et al., Theoretical investigation of the ESPT mechanism in Alloxazine: effects of substituents and DMSO concentration, J. Lumin. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022231325002844

21312 Nguyen Le Phuoc, Arun Kumar, Aliaksandr Baidak, et al., Design Rules and Experimental Validation of Carbene–Metal–Amide Luminophores: Systematic Modification of the Amide Ligand, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/68398a9f1a8f9bdab5c877ed

21313 Ke Rui, Zhilong Zhang, Suxia Yan, et al., et al., Anion-cation synergy of D-pantothenic acid hemicalcium for dendrite-free zinc anodes in aqueous zinc-ion batteries, J. Energy Storage, 129, 117300 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2352152X25020134 (Multiwfn was not properly cited!)

21314 Diae Nebbach, Fatima Agda, Hassane Lgaz, et al., Strategic Core Engineering of Benzo[c][1,2,5]thiadiazole–4-Alkoxythiazole Donors: A Pathway to Low Band Gap Photovoltaic Materials, J. Solid State Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022459625002932

21315 Chaoren Shen, Kaiwu Dong, Computational investigation on tunable enantioselectivity of asymmetric 1,4-additions by chiral sulfoxide-olefin chelated rhodium complex, Mol. Catal., 584, 115245 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468823125004316

21316 Jinshan Wang, Yingde Niu, Yang Jiang, et al., Modulating the photophysical properties of isomeric thermally activated delayed fluorescence emitters through precise control of intra/intermolecular hydrogen bonding for nondoped OLEDs, Mater. Today Chem., 47, 102796 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468519425002861

21317 Jelena M. Živković, Dragan B. Ninković, Sonja S. Zrilić, Snežana D. Zarić, The hydration effect on hydrogen bond strength in the second coordination sphere of ethylenediamine and glycine metal complexes, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225010128

21318 Jiacheng Ge, Xiaoyan Chen, Zhenqi Du, et al., Kinetic stability and transformation pathway of halogenated nitrophenols in drinking water, J. Hazard. Mater., 495, 138812 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425017285

21319 Yi-Xin Yang, Sheng Zhou, Michael Holmboe, et al., Comparative Study of Molecular Dynamics Simulation and DLVO Theory on Swelling Behavior of Carboxymethyl Cellulose Modified Montmorillonite Exposed to Cu2+, Coll. Surf. A (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725012853

21320 Grigory Zhigulin, Galina Zabrodina, Evgeny Baranov, et al., The K+/Y3+ cationic exchange in a C5-symmetric metallamacrocyclic scaffold: DFT examination with QTAIM, ELF, MEP approaches and XRD study of the final alaninehydroximate complex, J. Mol. Model., 31, 180 (2025) https://link.springer.com/article/10.1007/s00894-025-06409-5

21321 Yilong Wang, You Li, Dongxiang Li, Investigating Methyl Substitution Position Effect on the ESIPT Process in 2‐(2'‐Hydroxyphenyl) Benzothiazole Derivatives, World Sci. Res. J., 11, 101 (2025) https://doi.org/10.6911/WSRJ.202506_11(6).0010

21322 Shunshun Chen, Hong Tu, Jingyi Xu, et al., Preparation of g-C3N4-based photocatalyst for treating organic fluorine pollution: Applications, mechanism and toxicity assessments, Chem. Eng. J., 517, 164354 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725051897

21323 Krishna Pandey, Priyanka Das, Amit Bijlwan, Dheeraj Kumar, 1,3,4-Oxadiazole-Bridged 3,5-Dinitropyrazoles: Powerful Alliance toward High Performance and High Thermal Stability, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.5c00530

21324 Yijian Zhou, Mengting Ji, Shengqian Liang, et al., SubPc-Br/BiOI S-scheme heterojunctions: efficient charge separation for enhanced photocatalytic degradation of tetracycline, RSC Adv., 15, 16799 (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ra/d5ra02536b (Multiwfn was not properly cited!)

21325 Chou-Yi Hsu, Radhwan Abdul Kareem, Oybek Ruziyev, et al., DFT assessments on a Chitosan-modified nanocone scaffold for the adsorption of ciclopirox antifungal drug to provide insights into the engineering a potential nano-based drug delivery platform, Int. J. Nano Dimens. (2025) https://doi.org/10.57647/j.ijnd.2025.32

21326 Xueqi Shi, Kai Liu, Na Wang, et al., Microwave-assisted Ag-IL for extraction separation of α-olefins: Mechanistic insights and process intensification, AIChE J. (2025) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18920

21327 Jinghe Weng, Shenggui Wen, Fengxian Liang, et al., Halogen-Enhanced Highly Efficient Organic Room Temperature Phosphorescent Materials: Design, Theoretical Insights and Applications, Dyes Pigments (2025) https://www.sciencedirect.com/science/article/abs/pii/S0143720825003092

21328 David E. Hardy, Adam Albert, Jenna Lipani, et al., Mechanistic Insights into the Stabilizing Role of Deep Eutectic Solvents for Nucleic Acids: An In Silico Analysis, J. Phys. Chem. B (2025) https://pubs.acs.org/doi/full/10.1021/acs.jpcb.5c00799

21329 Mingyu Zhang, Jin Zhu, Yunyan Gai, et al., Suberonitrile (SUN)/PF6–-Derived Electrode/Electrolyte Interfacial Chemistry in LiNi0.5Mn1.5O4/Graphite High-Voltage Lithium-Ion Cells Using SUN as an Electrolyte Additive, J. Phys. Chem. C (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5c02509

21330 Xiao Huang, Xing-jian Zhang, Feng-wei Gao, Zhong-min Su, Supramolecular Nanostructures of Boron–Nitrogen-Embedded Cycloparaphenylene Triradicals: Tuning Charge Transfer and Nonlinear Optical Properties, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c01409

21331 Waseem Akram, Xincheng Zhang, Zhenyu Wang, et al., Understanding the demulsification of highly waxy shale oil emulsions by oxygen-rich demulsifiers, Fuel, 401, 135766 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0016236125014917

21332 Yilun Zhao, Wei Kong, Junpeng Deng, et al., Theoretical study of charge-transfer properties in a novel rigid heterodimer of TIPS-pentacene derivatives, Chem. Phys. Lett. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009261425003574

21333 Xingyuan Zhang, Na Yang, Juanqiong Ma, et al., Room-temperature synthesis of sulfonated covalent organic framework for efficient enrichment of trace brominated phenols in aquatic products, J. Chromat. A, 1757, 466102 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021967325004480

21334 Larisa P. Oznobikhina, Nina N. Chipanina, Ivan A. Garagan, et al., Supramolecular structure of the products of oxidative sulfonamidation of camphene. Experimental and theoretical study, J. Mol. Struct., 1343, 142859 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025015327

21335 Lin Wen, Meiduo Wu, Yuqing Li, et al., Theoretical investigation into the interaction mechanism of hexavalent americium with covalent organic framework (PyN-DAB) Available to Purchase, J. Chem. Phys., 162, 214106 (2025)

21336 Savannah Rawlings, Steve Scheiner, Comparison of the CH and OH Groups as Proton Donors within Hydrogen Bonds, ChemistryEurope, e202500088 (2025) http://doi.org/10.1002/ceur.202500088

21337 Shixian Cheng, Jun Liang, Zhiwen Cheng, et al., Persulfate activation by inherent soil constituents for sulfamethoxazole degradation: Synergistic roles of iron minerals and organic matter, Chem. Eng. J., 517, 164357 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725051927

21338 Yiyi Qiao, Jian Cao, Yanan Li, et al., Distinctive hydrogen binding interactions enable fluorescent sensor to Discriminate HSA from BSA in fluorescent sensing, Microchem. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0026265X25015139 (Multiwfn was not properly cited!)

21339 Yu Li, Zi-yu Zhang, Feng-wei Gao, et al., Tuning strength of Donor-Acceptor Unit: Enabling transition between Through-Bond and Through-Space charge transfer in HLCT emissions, Spectrochim. Acta A, 343, 126509 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525008157

21340 Guoyu Ding, Yuxin Wei, Yuqiao Fan, et al., The impact of microplastics on the adsorption of 2,4,6-tribromophenol in soils: Competitive adsorption, Ecotox. Environ. Safe., 300, 118415 (2025) https://www.sciencedirect.com/science/article/pii/S0147651325007511

21341 Zi-Hao Li, Abing Duan, Shu-Yu Zhang, NCI-driven regioselectivity and enantioreversal in chiral phosphoric acid-catalyzed arylamine functionalization, Org. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qo/d5qo00673b/

21342 Guolin Hu, Jie Shen, Zhanlin Yang, et al., Extending the molecule chain of ether solvent enables high-voltage lithium metal batteries over a wide-temperature-range, J. Coll. Interf. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021979725014638 (Multiwfn was not properly cited!)

21343 Akhil Saxena, Jasdeep Kaur, Vishal Mutreja, et al., Gravimetric, electrochemical, surface morphological, and simulation studies of the use of expired Meftal-P drug as a novel anti-corrosive coating material for steel in 0.5 M HCl, Eur. Phys. J. Plus, 140, 471 (2025) https://link.springer.com/article/10.1140/epjp/s13360-025-06434-6

21344 Shuai Wang, BingXi Song, Ze Su, et al., 1-Methyl-4-(8-(Nitrooxy)octyl)-1,2,4-triazolium Bis((trifluoromethyl)Sulfonyl)Imide as an Energetic Plasticizer for the HTPB/TDI System, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202406152

21345 Yongbo Wei, Xia Wang, Yongxiao Sun, et al., ACQ to AIE Switch of Rofecoxib Analogues via Positional Regulation of Donor–Acceptor and Their Fluorescent Behaviors, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202501525

21346 Jewel Hossen, Naoki Nakatani, Computational study of electrocatalytic chlorine evolution reaction over transition metal-embedded porphyrin substrates, Bull. Chem. Soc. Japan, uoaf051 (2025) https://doi.org/10.1093/bulcsj/uoaf051

21347 Yuke Zuo, Wanting Wang, Qun Li, et al., Structures, Properties, and Host−Guest Chemistry of P(O)-Bridged Pillar[n]arenes: A DFT Study, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c00950

21348 Zhao Zhang, Jinxiao Lyu, Lu Zhou, Xuanjun Zhang, Dinuclear Ir(III)-Oligomer as a Sunlight-Driven Hydroxyl Radical Generator for Effective Cancer Photodynamic Therapy, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/full/10.1021/acsami.5c03823

21349 Hao Li, Jipeng Meng, Zhikun Yang, et al., Metal–Acid Intimacy and Pore Structure in Bifunctional Catalysts: Impact on n-C16 Hydroisomerization Performance and Product Distribution, ChemCatChem (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cctc.202500208

21350 Fangfang Li, Xunchao Zhang, Lihua Kang, Theory Study on Catalytic Hydrogenation Transformation of CO2 to Formic Acid Over B, N, Si Doped Modified Holey Graphyne Supported Single Atom Fe, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202405503

21351 Zhoucheng Li, Zhutao Luo, Wentao Ma, et al., Synthesis of a demulsifier with concentrated hydrogen bonding sites and its demulsification mechanism, Sep. Purif. Technol., 376, 133888 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625024852

21352 G.S. Gopika Krishnan, K. Muraleedharan, Unravelling the Sensing Mechanism of Bis-Urea Macrocycle-Based Anion Receptor: A Theoretical Study, Supramol. Mater. (2025) https://www.sciencedirect.com/science/article/pii/S2667240525000200

21353 Nurendra Chhetri, Suranjan Shil, Moazzam Ali, Amino acid-based sodium n-lauroylsarcosinate as an optimised surfactant for propranolol interaction: comparative analysis of mixed micelle formation with cationic and zwitterionic surfactants, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225010761 (Multiwfn was not properly cited!)

21354 Untung Gunawan, Slamet Ibrahim, Atthar Luqman Ivansyah, Sophi Damayanti, Theoretical insight and molecular recognition of fluconazole molecularly imprinted polymers: a combined computational and experimental analysis, RSC Adv., 15, 19158 (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ra/d5ra03211c

21355 T. Sankar Ganesan, Natarajan Elangovan, S. Chandrasekar, et al., Design and synthesis of di(o-chlorobenzyl) (dibromo) (1, 10-phenanthroline) tin (IV) complex and their crystal structure, comparative spectral analysis, and anticancer, cytotoxicity activity analysis, J. Ind. Chem. Soc., 102, 101825 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0019452225002602

21356 Imran Hasan, Suranjana V. Mayani, Suhas Ballal, et al., Calcium-decorated boron-carbide T-graphene nanocage for hydrogen storage: A DFT study, J. Phys. Chem. Solids (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022369725003749

21357 Wei Wu, Chunli Li, Junjie Qi, et al., Octopus-like biomass-based flocculant for broad-spectrum water purification, Water Res., 284, 123961 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0043135425008693 (Multiwfn was not properly cited!)

21358 Zhijie Zhu, Yiping Yu, Zijun Yu, et al., Structure-stabilizing effect of glycerol on amylose promotes the formation of V-type starch with controlled digestibility, Carbohyd. Polym., 366, 123865 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0144861725006484

21359 Min Zheng, Ali Farajtabar, Abolghasem Jouyban, et al., Quaternary system of terephthalic acid +4-carboxybenzaldehyde + p-toluic acid + N-methylpyrrolidone: Mutual solubility determination and correlation together with quantum chemistry research, J. Chem. Thermodyn. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021961425000874

21360 Wei Xiong, Jun Tan, Hong Zhong, et al., Exploring carboxylic acid collectors for rhodochrosite flotation: Machine learning-driven QSAR in concert with quantum chemical calculations, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625024761

21361 Cristina Lo Iacono, Andrea Pizzi, Kamran T. Mahmudov, et al., When CuCl42– and CuBr42– Form Anion···Anion Networks Assembled via Cu···Cl/Br Regium Bonds, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/full/10.1021/acs.cgd.5c00238

21362 Chuanyi Xiong, Huayu Liang, Yinwu Li, Zhuofeng Ke, et al., The critical role of boron hybridization (sp3vs. sp2vs. sp) in hydrogenation mechanisms by boron-based Ru catalysts, Catal. Sci. Technol. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cy/d5cy00380f/

21363 Yajing Jiang, Man Lei, Kongchen Wang, et al., Two-Photon Cerebrovascular and Thrombus Fluorescence Imaging with Micrometer-Scale Penetration Depth Using Record-Low-Dose Aggregation-Induced Emission Nanoprobes, ACS Nano (2025) https://pubs.acs.org/doi/abs/10.1021/acsnano.5c04914

21364 Songsong Liu, Huanling Liu, Yang Gao, et al., Theoretical Insights into Halogen Substitution Effects on Room Temperature Phosphorescence in Twisted Halogenated Tetraphenylene Derivatives, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c01904

21365 Wenhao Yu, Yaojie Liu, Zongjiang Yu, et al., Engineering densely carboxylated MWCNTs via 3D radical polymerization for high-selectivity furfurylamine separation in fermentation, Sep. Purif. Technol., 376, 133884 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625024815

21366 Yuan Qi, Linan Zhang, Shuaijie Jiang, et al., 5,6,5-Melting Tricyclic Conjugated System: An Effective Strategy for Balancing Stability and Energy, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.4c01593

21367 Xiu Chen, Ying Zhang, Haidong Li, et al., Interaction of a Vanadyl Porphyrin with Basic Amines and N-Heterocycles Ligands: A High-Resolution MS, UV–vis and DFT Study, Energy Fuels (2025) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.5c01603

21368 Yong Qiang Wan, Huai Xin Hao, Yang Yang Zhang, et al., Efficient Trivalent Actinide-Lanthanide Separations Using Hydrophilic CHON-Compliant Phenanthroline-Dicarboxamide Ligands, Ind. Eng. Chem. Res. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.5c00795

21369 Haifei Tang, Density functional theory and molecular docking studies on the structure and reactive sites of kinsenoside molecule, J. At. Mol. Phys., 43, 021002 (2026) https://doi.org/10.19855/j.1000-0364.2026.021002

21370 Xiaomin Qiu, Yaping Liu, Yujiao Bi, et al., Construction and application of green solvent design model: Research on efficient separation of m-cresol based on solvation free energy and molecular interaction mechanisms, Chem. Eng. Sci., 316, 122026 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925008498 (Multiwfn was not properly cited!)

21371 Xiaoping Huang, Huifang Yang, Jianxian Zeng, Xiaoyu Cao, Selective flotation separation of galena from sphalerite with benzoyl thionocarbamate collector: Flotation performance and adsorption mechanism, Coll. Surf. A, 724, 137480 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725013834

21372 Ya Sun, Chang Ma, Yawei Shi, et al., MnFe2O4 coupled with MgAl-LDH for activation of periodate towards enhanced degradation of organic pollutants in water, J. Water Proc. Eng., 76, 108122 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2214714425011948

21373 Chuan Wang, Cheng Yang, Jie Wu, et al., How External Forces Affect the Degradation Properties of Perfluorooctanoic Acid in Mechanochemical Degradation: A DFT Study, RSC Mechanochem. (2025) https://pubs.rsc.org/en/Content/ArticleLanding/2025/MR/D5MR00048C

21374 B. Sumathi, C. P. Devipriya, V. Sabari, et al., Exploring the Structural, electronic, binding and thermal properties of 4- (4-Fluorophenyl) -6-Isopropyl-2-(N-Methyl-N-Methanesulfonylamino)-5-Pyrimidine Carboxaldehyde: DFT and Molecular Docking Approach, ResearchSquare (2025) https://www.researchsquare.com/article/rs-6734711/v1

21375 Jiayu Wang, Hao Yu, Longlong Dong, et al., Enhanced Mechanical Properties of a GAP Propellant Utilizing Alcohol Amine and Its Interaction Mechanism, Ind. Eng. Chem. Res. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.5c01451

21376 Jing Zhang, Xiaofang Li, Hanle Chen, et al., Unraveling the ecotoxicity of micro(nano)plastics loaded with environmental pollutants using ensemble machine learning, J. Hazard. Mater., 495, 138911 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425018278

21377 Zhengli Zhang, Zhao Ding, Wenkai Zhao, et al., Enhancing Charge Separation in Y-Series Acceptors via π-End Group Substitutions for Organic Solar Cells, J. Phys. Chem. C (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5c01690

21378 Ming Chen, Wei Fu, Chunchao Hou, et al., Tailored Electronegative-Driven MOF Channels with Bimetallic Coordination for Synergistic Zn2+ Transport Enabling Dendrite-Free Zn Anodes, Energy Storage Mater. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2405829725003782 (Multiwfn was not properly cited!)

21379 Chengxin Peng, Xuhao Yang, Wenjing Tang, et al., Fluorinated solvent coupled anions-derived hybrid interphase enabled highly reversible and cryogenic silicon anode, J. Coll. Interf. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021979725015371

21380 Y.R. Li, Z.N. Jiang, S.Y. Peng, et al., Interface adsorption mechanism of a high-efficiency corrosion and scale bifunctional integrated inhibitor for carbon steel in CO2-containing formation water, Coll. Surf. A (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725013846

21381 Kejia Shi, Noah Vasconez, Steven A. Corcelli, Bradley D. Smith, Inhibited Hydrolysis of 4-(N,N-Dimethylamino)aryl Imines in a Weak Acid by Supramolecular Encapsulation inside Cucurbit[7]uril, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.5c00774

21382 Kirill V Karpov, Artem A Mitrofanov, Stepan N Kalmykov, On F-Element Extractant Design Using HSAB Theory, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c05357

21383 Qianlong Wang, Haoyu Sun, Haili Lin, et al., Insights into Dynamic Dual-Defect Sites in I-Doped BiOCl for Synergistic Metronidazole Oxidation and CO2 Reduction, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c01560 (Multiwfn was not properly cited!)

21384 Huan Zhang, Xinyu Mao, Shuangli Du, et al., Deciphering the Synergistic Regulatory Mechanism of Acetic Acid and [Bmim][BF4] on the Competitive Adsorption of CH4/CO2 and Coalbed Methane Recovery Efficiency, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5c01414

21385 Ziwu Cai, Tianyu Jiang, Wei Guo, et al., Unraveling the structure-activity relationship of triazine-fused energetic molecules: Targeted performance modulation through substituent effects, Defence Technol. (2025) https://www.sciencedirect.com/science/article/pii/S2214914725001862

21386 Qi Wang, Xun Gao, A Study of the Adsorption Behavior of Malathion with Silver Nanosubstrates by Raman Spectroscopy and Density Functional Theory, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5c01256

21387 Wei Zhang, Lianshun Luo, Zhongyu Liu, Evolution of coherent vibrations in atomically precise gold quantum rods with periodic elongation, Sci. Adv. (2025) https://www.science.org/doi/pdf/10.1126/sciadv.adx2781

21388 Weiyu Qian, Artur Mardyukov, Peter R. Schreiner, Preparation of a neutral nitrogen allotrope hexanitrogen C2h-N6, Nature, 642, 356 (2025) https://www.nature.com/articles/s41586-025-09032-9

21389 Youqiong Fang, lin xiong, Core Packing-Dependent Metallic Transition in Thiolate-Protected Gold Nanoclusters: Twinned-FCC vs. Pure-FCC Configurations, Chem. Commun. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cc/d5cc02293b/

21390 Yunxiu Jia, Li Zhang, Weijiang Guan, et al., Ion-π Interactions Unveil a Universal Mechanism for Boosting Electrochemiluminescence, J. Phys. Chem. Lett., 16, 6023 (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5c01134

21391 Xiaonan Wang, Min Yang, Xiaotong Guan, et al., Tactfully control over the ESIPT process and AIE behavior in the multifunctional fluorescent probe HPB by solvent concentration, J. Photochem. Photobiol. A, 469, 116567 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1010603025003077

21392 H. Khartabil, A. Rajamani, C. Lefebvre, J. Pilmé, E. Hénon, A 30-Year Journey Towards an Accelerated Scheme for Visualizing ELF Basins in Molecules, J. Comput. Chem., 46, e70146 (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.70146

21393 Qi Zhou, Cefei Zhang, Hui-Lin Luo, et al., Carbon–metal bond homolysis-recombination enabling enantioconvergent carboxylation with CO2: A theoretical study, Chin. Chem. Lett. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1001841725006138

21394 Shouqiang Wu, Wei Wei, An Yong Li, Theoretical studies on the bonding and separation performance of lanthanides and actinides with phenanthroline derived N,O/S-coordinated asymmetric hydrophilic ligands, Comput. Theor. Chem., 1251, 115321 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002579

21395 Haoran Wang, Tong Xu, Shuaishuai Xin, Nucleoside structure promotes the degradation of antiviral drugs in simulated sunlight-activated periodate system, Sep. Purif. Technol., 376, 133922 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625025195

21396 Xin Li, Jin-Xin Ma, Ping Wu, et al., Bioluminescent fungi-inspired room temperature phosphorescence mycelia, Chem. Eng. J., 518, 164638 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725054749 (Multiwfn was not properly cited!)

21397 Yuvaraja Dibdalli, Cesar Morales-Verdejo, Daniela E. Ortega, et al., A novel Zirconocene derived from substituted as-indacene: Synthesis, characterization, and DFT insights into its electronic structure and stability, Inorg. Chim. Acta, 587, 122801 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0020169325002671

21398 Xia-Yu Cheng, Tong-Shu Zhang, Zong-Liang Li, Ke Zhao, Substituent Position Effect on Excited-State Intramolecular Proton Transfer and Twisting Reaction of Salicylideneaniline Derivatives, J. Phys. Chem. B (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5c02338

21399 Katia Mohand Saidi, Nafila Bouider, Bassam A. Najri, et al., Electrochemical and computational study of novel 5-fluoro-2-(methylamino) benzenesulfonamide as an organic catalyst for hydrazine electrooxidation, Ionics (2025) https://link.springer.com/article/10.1007/s11581-025-06461-4 (Multiwfn was not properly cited!)

21400 Shabaz Alam, Hanane Etabti, Bong-Jun Chang, et al., Comparing the impact of trifluoromethyl versus methoxy group on optoelectronic properties of novel 9,9′-spirobifluorene-based hole transporting materials: Synthesis and computational studies, Mater. Sci. Semicond. Proc., 198, 109763 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1369800125005001

21401 Sheng-Li Wu, Lei Zhang, Youlan Tu, et al., Low dielectric loss of the isothiocyanate terphenyl and phenyl tolane liquid crystals by tuning their lateral methyl or fluorine substituents, Liq. Cryst. (2025) https://www.tandfonline.com/doi/abs/10.1080/02678292.2025.2517868

21402 S. Dhungana, H. S. Mallik, T. R. Lamichhane, et al., Conformational and physicochemical properties of Abametapir using density functional theory, Scientific World, 18, 15 (2025) https://nepjol.info/index.php/SW/article/download/78689/60273 (Multiwfn was not properly cited!)

21403 Rampal Vishwakarma, Daniel Blasco, Dage Sundholm, et al., E-Stilbene-Imprinted Cyclic Diphyrin and Its BIII Complex, Org. Lett. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.5c01727 (Multiwfn was not properly cited!)

21404 Chou-Yi Hsu, Mahmoud Mirzaei, Adsorption of Cycloserine (Seromycin) onto a beryllium oxide nanocage for assessing a potential drug carrier scaffold along with DFT computations, Comput. Theor. Chem., 1251, 115317 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002531

21405 Wei Liu, Zuhao Zhang, Yiqing Wang, et al., Design, Synthesis, and Antifungal Activity of Novel Stilbene Cyclohexyl Sulfonamide Derivatives against Botrytis cinerea, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c11238 (Multiwfn was not properly cited!)

21406 Tianqi Yang, Weiyi Jin, Yi Tang, et al., Fluorine-induced microphase separation & acid redistribution: A dual-regulation strategy toward high temperature proton exchange membranes with broad-temperature adaptability and exceptional durability, J. Membrane Sci., 733, 124325 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0376738825006386

21407 Lulu Wu, Fujing Zheng, Huiying Li, et al., Effect of hydroxycinnamic acids on ester-improving and aroma-enhancing of cabernet sauvignon red wine and its mechanism, Food Res. Int. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0963996925011019

21408 Chunhe Jiang, Kejiang Li, Jianliang Zhang, Ab initio meta-dynamic investigation of surface reduction mechanism of Wüstite (FeO) by CO, Chem. Eng. Sci., 316, 122007 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925008309

21409 Xiaomeng Yang, Jinghao Huo, Hanjun Zhu, et al., Carbon film-modified Bi5O7I composites for highly efficient simultaneous photocatalytic removal of bisphenol-A and Cr(VI) under visible light irradiation, Appl. Catal. A, 704, 120403 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0926860X25003047

21410 Jie Sun, Yonghe Zhang, Hanfei Xiang, et al., Synthesis of phenothiazine derivative and the host–guest system for room-temperature phosphorescence, Chem. Lett. (2025) https://academic.oup.com/chemlett/article-abstract/54/6/upaf107/8159313

21411 Shirong Yan, Lu Qiao, Lei Chen, A recyclable type-I photosensitizer to enable red-light-driven gram-scale aerobic photocatalysis, Smart Mol., e20250003 (2025) https://doi.org/10.1002/smo.20250003

21412 Yang-Yang Xu, Jia-Cong Li, Yierxiati Dilixiati, et al., A cheap and high-performance electrochemical sensor constructed with N-doped mesoporous carbon originated from coal tar pitch for detecting catechol in water, Microchem. J., 215, 114198 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0026265X25015528

21413 Qing-Jiahui Fan, Wei Li, Gen-Ji Yao, et al., Enhanced sulfamethoxazole (SMX) degradation by Shewanella oneidensis MR-1 via a microbially driven Fenton reaction, J. Water Proc. Eng., 76, 108107 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2214714425011791

21414 Bianca R. Brito, Lucas G. Fachini, Kahoana Postal, et al., Developing a Superkeggin-Type Polyoxovanadate to Assemble Homogeneous Films Based on Poly(vinyl chloride): A Combined Experimental and Theoretical Study, J. Braz. Chem. Soc., 36, e-20250099 (2025) https://dx.doi.org/10.21577/0103-5053.20250099

21415 Retno Ariadi Lusiana, Rahmad Nuryanto, Dilla Dayanti, et al., Role of Polyvinyl Alcohol in Enhancing Chitosan Membranes for Desalination: An Experimental and Theoretical Study, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202501611

21416 Xianzhi Hao, Zhongxun Tian, Guangwen Hu, et al., Mechanochemical-enhanced deconstruction of cerium-based polishing powder waste for achieving efficient REEs recovery, Sep. Purif. Technol., 376, 133917 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625025146

21417 Songru Xie, Longbo Jiang, Wei Liu, et al., Network capture effect-driven enhanced activation of peroxymonosulfate by iron-doped carbon quantum dots derived from ferrous gluconate for efficient ciprofloxacin degradation: DFT calculations and mechanism analysis, J. Mater. Chem. A (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ta/d5ta02142a/

21418 Jia Zhai, Man Zhang, Ziyue Chen, et al., Investigating the interplay between iron-mediated protein aggregation and mitochondrial damage using polarity-sensitive fluorescent lifetime probes, Sens. Actuat. B, 442, 138085 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0925400525008615

21419 Arun, Madhur Babu Singh, Prashant Singh, Kamlesh Kumari, An Insight for Interaction Between Dinotefuran and Acetylcholinesterase: Docking, Molecular Dynamics Simulations, PCA, and DFT Calculations, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202500632 (Multiwfn was not properly cited!)

21420 Meiduo Wu, Peng Li, Feng Xie, Jie Ma, The Adsorption Behavior of the Fission Product of Cs and Graphite in the HTR-10 Primary Loop: Electronic Structure and Interaction Properties, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202406212

21421 Kaiqi Lv, Anqi Lv, Yufeng Mao, et al., Origin of abnormal fluorescence in organometallic complexes: Weak heavy-atom effect and large energy gap, Dyes Pigments, 242, 112945 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0143720825003158

21422 Houchun Yan, He Ma, Xuqiang Li, et al., Exploration of extracting ethyl lactate from aqueous solution using alkyl alcohols: Combination of experiment and mechanism analysis, J. Mol. Liq., 433, 127928 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225011055

21423 Abhishek Bag, Anupam Aash, Dilip K. Debnath, et al., Exploring Reversible Hydrogen Storage Efficiency of R-Substituted [M-doped Imidazoline-Li)]+ Complexes [R= -CF3, -CN, -CH3 and M= C, Si, Ge]; An In-silico Study, J. Eng. Ind. Res., 6, 244 (2025) https://doi.org/10.48309/jeires.2025.514956.1185

21424 Joel Leitão Nascimento, Lucas Tanajura, Tiago Vinicius Alves, Investigating the Atmospheric Fate of the Ozonolysis of 3-Methyl-2-butene-1-thiol., CS EST Air (2025) https://pubs.acs.org/doi/full/10.1021/acsestair.5c00087

21425 Xinmeng Chen, Jin Wang, Fei Wang, et al., Hand-Touch Thermoresponsive Dual-Fluorescent Smart Materials Obtained Through Reactive Crystallization, CCS Chem. (2025) https://www.chinesechemsoc.org/doi/pdf/10.31635/ccschem.025.202505802

21426 Bao-Ngan Nguyen-Ha, My-Phuong Pham-Ho, Nguyen Minh Tam, Minh Tho Nguyen, Platinum clusters Ptn+/0/– (n = 3–21): from triangles to remarkable tubular architectures, RSC Adv., 15, 19273 (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ra/d5ra02668g

21427 Dishu Zeng, Chengyu Zhang, Huimin Chen, et al., Multifunctional Copolymer Dispersants in High Solid Content Cathode Slurries: From Viscosity Reduction to Interfacial Stabilization and Improved Lithium Transport, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202507831

21428 Isaac Sarfo, Matthias Zeller, Sergiy V. Rosokha, Cocrystallization of Aromatic (Di)amines with Nitrobenzene Acceptors Leading to the Charge-Transfer Assemblies with Extended Near-Infrared Absorption, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.5c00613

21429 Longzhu Bao, Zifei Zhou, Yu Chen, et al., Synthesis and Evaluation of Antifungal Activity of Novel Potent SDHI Fungicides Featuring a Conjugated Alkyne Structural Motif, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c12048

21430 Songsong Liu, Yan Wang, Lili Lin, et al., Pressure-Induced Monotonic Phosphorescence Enhancement in Organic Crystals: Spin–Orbit Coupling and Molecular Packing Strategies, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c02473 (Multiwfn was not properly cited!)

21431 Djaffar Kheffache, Manal Goudjil, Hind Guemmour, Maammar Rekis, Impact of π-Extended Auxiliary Acceptors on the Photovoltaic Performance of Dithienosilole-Based Sensitizers. A DFT/TDDFT Investigation, J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04404-w

21432 Zhicheng Ban, Ning Ma, Hui Tang, et al., Bicyclic 2-Pyridone, with Fused Heterocyclic Rings, a Facile Core for Pure Type I Photosensitizers, Org. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qo/d5qo00684h/ (Multiwfn was not properly cited!)

21433 Mengge Fan, Yangjian Zhou, Jialing Luo, et al., Formation of highly toxic halogenated coupling byproducts in UV/Chlorine reaction of phenols in presence of halides, Water Res. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0043135425008899 (Multiwfn was not properly cited!)

21434 Wei-Jia Wang, Feng Zhang, Jin-Lei Liu, et al., Water-Soluble Masking Agent with a Phenanthroline Skeleton for the Highly Selective Separation of Am(III) and Ln(III) by TODGA, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c00492 (Multiwfn was not properly cited!)

21435 Ruidong Liu, Kun Gong, Mingrui Li, et al., Homogeneous Electron-Extraction and Effective Interfacial Electron Transfer of Electronic Donor Photosensitizer Molecules Expedites Photocatalytic H2 Evolution of CdS Nanocatalysts, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.5c07373

21436 Xiaohui Niu, Jianying Zhang, Yuewei Wang, et al., Amino-ligand-coordinated versatile chiral MOF-based enzyme trap for enantioselective recognition and catalysis, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725055810

21437 Na Wang, Yun Tian, Xu Wu, et al., Natural Hydrophobic Deep Eutectic Solvent for Highly Efficient Extraction of Curcuminoids Assisted by Pulsed Ultrasound: Experimental and Mechanistic Insights, ACS Sustainable Chem. Eng. (2025) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.5c01837

21438 Ye Li, Shuo-Xun Zheng, Jian-Quan Liu, Xiang-Shan Wang, Synthesis of 8H-Indolo[3,2,1-de]phenanthridin-8-ones via Pd(OAc)2-Catalyzed Double Oxidative Coupling Dehydrogenations, Org. Lett. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.5c01472

21439 Zhiyuan Han, Meixia He, Jean-Marie Lehn, Quan Li, Intrinsically Adaptive Salicylaldimine: Mechanically and Thermally Induced Switching between Photochromism and Photoluminescence, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c05848

21440 Bei Qi, YongPing Chai, Yajie Hu, et al., Confinement of Polyiodides by Dual-Functional Tetrazine Cathodes in Zn-I2 Batteries, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202507497

21441 Hafiz Ali Rizwan, Muhammad Usman Khan, Abida Anwar, First theoretical framework of Al9N9 and B9N9 nanorings for unveiling their unique detection and sensing potential for SF6 decomposition gases (H2S, SO2, SOF2, and SO2F2): toward real-time gas sensing in high-voltage power systems, RSC Adv., 15, 20020 (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ra/d5ra03312h

21442 Mohammed Elkabous, MohammedOuachekradi, ChaymaeSergent, et al., Electron Transfer Mechanism from D-π-A Metal-Free Organic Dyes to TiO2 Surface: A Theoretical Exploration with Insights into New Materials, Adv. Mater. Sust. Energy Eng. (2025) https://link.springer.com/chapter/10.1007/978-3-031-75032-8_10

21443 Guadalupe Pérez-Durán, Noor Alomari, Mariana Ramos-Estrada, et al., Thermophysical Properties of Propaline + 1-Alcohols: An Experimental and Molecular Insight, Int. J. Thermophys., 46, 114 (2025) https://link.springer.com/article/10.1007/s10765-025-03581-x

21444 Wenqin Li, Gas-Phase Rotational Analysis of Non-Covalent Interactions in Thiol and Carbon Dioxide Aggregates, DOCTORAL THESIS of Universidad de Valladolid (2025) https://uvadoc.uva.es/bitstream/handle/10324/75951/TESIS-2470-250612.pdf

21445 Shukui Pang, Yanchao Yu, Jun You, et al., A multifunctional water-soluble fluorescent probe based on naphthylimide for detection of Hg2+ and formaldehyde with its multi-field applications, Spectrochim. Acta A, 343, 126565 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525008728

21446 Xiuzhen Xu, Zhicheng Jiang, Shuguang Xu, Bi Shi, Composite adsorbent material for the effective removal of benzaldehyde from Chinese spirit: synergistic adsorption behavior of AC-SiO2, Biochar, 7, 79 (2025) https://link.springer.com/article/10.1007/s42773-025-00476-w

21447 Fanyuan Zhang, Youcai Zhu, Jiongyi Chen, et al., Insights into the Mechanism of 2-Methylnaphthalene Friedel–Crafts Acetylation Catalyzed by AlCl3: A Combined Experimental and Theoretical Study, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c01289

21448 Kayim Pineda-Urbina, Gururaj Kudur Jayaprakash, Roberto Flores-Moreno, et al., DFT-Guided Insights into Cisplatin Adsorption on Graphene and Asparagine-Modified Graphene, J. Phys. Chem. C (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5c00624

21449 Junyi Wo, Weijie Yang, Fullerene nano-confinement enables ultra-low dehydrogenation temperature of MgH2: A DFT-Based theoretical prediction, Int. J. Hyd. Energy, 146, 149987 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0360319925029581

21450 Yi Zheng, Rongrong Shen, Yunuo Dai, et al., Hydrogen Bonds Mediating the Structural and Dynamic Behaviors in Choline-Phenolic Acid Ionic Liquids: A Computational Investigation, J. Phys. Chem. B (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5c01232

21451 Yongkang Lyu, He Xu, Hongxiu Yuan, et al., Intermolecular interaction mechanisms between dinitrophenol and water: a molecular dynamics and DFT study, Eur. Phys. J. Plus, 140, 531 (2025) https://link.springer.com/article/10.1140/epjp/s13360-025-06478-8

21452 Weilong Peng, Yaya Wang, Lijun Wang, et al., Eco-friendly extraction of polysaccharides from Moringa oleifera Lam. leaves using COSMO-RS screened natural deep eutectic solvents, Food Res. Int. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0963996925011974 (Multiwfn was not properly cited!)

21453 Junyi Wo, Weijie Yang, Fullerene nano-confinement enables ultra-low dehydrogenation temperature of MgH2: A DFT-Based theoretical prediction, Int. J. Hyd. Energy, 146, 149987 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0360319925029581

21454 Xuemei Wang, Lijun Xu, Hong Gao, Jie Song, et al., Construction of dehydroabietic acid triarylamine-based “ESIPT + AIE” type molecule for “On-Off” sensing of Cu2+ and anti-counterfeiting, J. Photochem. Photobiol. A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1010603025003053

21455 Ben-Chao Zhu, Ping-Ji Deng, Lu Zeng, et al., LuMg9: Lutetium-doped magnesium nanoclusters in LuMgn (n = 1–20) with high stability and excellent nonlinear optical properties, J. Alloys Comp., 1035, 181622 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0925838825031834

21456 Chenyang Lv, Chenxu Zhang, Fengxiang Yin, et al., Improving collecting selectivity of dithiophosphate collector towards the flotation separation of oxidized pentlandite from serpentine via designed hydrogen-bond interaction, Miner. Eng., 232, 109522 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0892687525003504

21457 Yu Liu, Minyue Lu, Yutian Jiao, et al., Electrostatically enhanced host-guest complexation: a fluorescence platform for highly sensitive detection of heparin, Int. J. Biol. Macromol., 318, 145210 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141813025057630

21458 Honggyu Seong, Youngseok Chang, Jaewon Choi, Fast and stable cycling of 2,6-diaminoanthraquinone as a redox-active organic cathode for sodium-ion batteries, Bull. Korean Chem. Soc. (2025) https://doi.org/10.1002/bkcs.70038

21459 Renjie Xu, Yuanyuan Jiang, Houyou Lei, et al., Enhancing singlet excitons delocalization via selective asymmetric fluorination of electron acceptors for efficient organic solar cells, Sci. Adv., 11, eadt6024 (2025) https://onlinelibrary.wiley.com/doi/pdf/10.1002/bkcs.70038 (Multiwfn was not properly cited!)

21460 Pulkit Sharma, Poornima Devi, Prince Trivedi, et al., DFT based computational investigations and in-silico molecular docking of 6,8-bis(3-chlorophenyl)-4-(4-nitrophenyl)-7-thioxo-3,4,7,8-tetrahydropyrimido[4,5-d]pyrimidine-2,5(1H,6H)-dione against Aspergillus Fumigatus, ResearchSquare (2025) https://www.researchsquare.com/article/rs-6811322/v1 (Multiwfn was not properly cited!)

21461 Anqi Guo, Pengtu Zhang, Ying Ma, Shiling Yuan, et al., Molecular dynamics simulation of the electrochemical impact of aminomethanesulfonic acid on VO2+ in vanadium flow batteries, Mater. Today Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468519425003052

21462 Anyao Jiao, Hongtao Xu, Chen Zhang, et al., Microscopic insights into the effect of oxygen on the NO reduction during ammonia co-firing with pulverized coal, Energy (2025) https://www.sciencedirect.com/science/article/abs/pii/S0360544225027458

21463 Lei Wang, Dongle Cheng, Jian Zhang, et al., Valence-dependent activation mechanisms of persulfates by copper foam for tetracycline degradation, J. Coll. Interf. Sci., 699, 138181 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021979725015723

21464 Ao Cai, Kunpeng Yang, Liang Xu, et al., Mechanistic study of selective gold extraction by aza-crown ether, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625025717

21465 Xue Sun, Yaochuan Wang, Haoran Ni, et al., Study on Charge Transfer and Photoabsorption Characteristics of N-Methylpyridinium Iodide Salt Fluorescence Probes, J. Lumin. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022231325003023

21466 Syeda Huda Mehdi Zaidi, Muhammad Ajmal, Muhammad Ali Hashmi, Ahmed Lakhani, Targeted Drug Delivery of Anticancer Agents Using C5N2 Substrate: Insights from Density Functional Theory, Chemistry, 7, 98 (2025) https://doi.org/10.3390/chemistry7030098

21467 Xiaojuan Song, Xiaoning Li, Xiyun Ye, et al., Alleviated Efficiency Roll-off in Organic Light-Emitting Diode through Optimizing Peripheral Substituents in Multiple-Resonance Thermally Activated Delayed Fluorescence Material, Adv. Opt. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adom.202500515

21468 Gizele N. Castro, Lucas L. Bezerra, Leonardo P. da Silva, et al., Computational study of water adsorption on iron surfaces and metallic alloys, J. Mol. Liq., 433, 127973 (2025) https://www.sciencedirect.com/science/article/abs/pii/S016773222501150X

21469 Lelfia Guelmami, Melek Hajji, Structural and theoretical insights into the charge-assisted hydrogen bonding network of a synthesized diaminodipropylammonium pyrophosphate salt, Monatshefte für Chemie - Chemical Monthly (2025) https://link.springer.com/article/10.1007/s00706-025-03334-4

21470 Weifeng Xu, Jiankai Ou, Jinbao Huang, et al., Degradation of Sulfated Polysaccharides into Platform Chemicals: Catalysis Mechanism by a Bro̷nsted Acid and the Effect of Protonated Polar Additives, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.5c02355

21471 Jia-Ming Zhang, Hui-Fang Li, Wen-Hai Wu, et al., From Ih-Lu@Ge20− monomers to 2D planar assemblies: DFT-unveiled bonding evolution via 5d-4p hybridization and electron redistribution, Comput. Mater. Sci., 258, 114050 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927025625003933

21472 Ghodrat Mahmoudi, Isabel Garcia-Santos, Tamara Iglesias-Pereiro, et al., A supramolecular coordination polymer incorporating lead(II) perchlorate, amino(pyridin-2-yl)methylenepyridin-1-ium-4-carbohydrazonate and thiocyanate as an auxiliary ligand, Inorg. Chem. Commun. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1387700325010226

21473 MiriGuli Musa, Xinxin Sun, Jianbin Shi, et al., Differentially engineered nano-tracker of intracellular drug for potentiating breast cancer treatment, J. Coll. Interf. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021979725015905 (Multiwfn was not properly cited!)

21474 Jiake Fan, Lei Yang, Zijian Sun, et al., Regulating the catalytic performance of monolayer transition metal dichalcogenides for chlorine evolution reaction through strain engineering: A study of DFT and Machine learning, Mol. Catal., 584, 115283 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468823125004729

21475 Hao-Wei Li, Bing-Zhu Min, Ya-Ling Gong, et al., Molecular Design of High Energy Density Fuels from Coal-to-Liquids, Chin. J. Chem. Eng. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1004954125002320

21476 Alok Mahata, Richard Rudolf, Robert R. M. Walter, et al., Exploring Mesoionic Imine-Carbodiimde (MII-CDI) Adducts: 1,3 H-Shift, N(I) Compounds and Guanidinate-Type Ligands, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202502097

21477 Shengpeng Wang, Yongzhu Zhao, Jiawei Li, et al., Computational Discovery of RSV Pre-F Inhibitors via Reinforcement Learning-Driven ab Initio Design from Natural Fragment Libraries, Comput. Biol. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1476927125002130

21478 Linyi Deng, Yi Han, Wenli Ma, et al., Novel triangular pyramidal poly(arylamine-piperidine-aryl) anion exchange membranes for fuel cells, J. Mater. Sci. (2025) https://link.springer.com/article/10.1007/s10853-025-11062-7

21479 Fei Zhu, Yingqing Zhan, Sihan Li, et al., Degradation-Resistant and High-Ionic-Conductivity Noncoplanar Poly(aryl ether Sulfone) Anion Exchange Membranes Via Cross-linking Strategy for Alkaline Water Electrolyzers, ACS Appl. Polym. Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsapm.5c01339

21480 Xin Zheng, Yufang Ma, Xinge Cui, et al., Development of derivatization-enhanced EIEIO-driven glycosidic linkage sequencing (DEED-GL-Seq) strategy and its application to glycogen-sourced oligosaccharides profiling, Carbohyd. Polym., 366, 123877 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0144861725006605

21481 Jiahui Wei, Zexu Yan, Lingxiao Zhu, et al., Novel ternary deep eutectic solvent for simultaneous extraction of active compounds and cellulose nanofibers from rose petals, Int. J. Biol. Macromol., 318, 145264 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141813025058192

21482 Qian Teng, Qinghua Tan, Mengyue Hou, Fanglong Yuan, Thermally Activated Sensitized Fluorescence Enables Efficient Carbon Quantum Dot-Based Electroluminescent LEDs with Current Efficiency of 31 cd A−1, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202508650 (Multiwfn was not properly cited!)

21483 Tao Zhao, Minghao Xu, Xuerui Yang, et al., Exploring the reactivity of high-valent copper species with emerging contaminants using predictive QSAR modelling, Environ. Technol. (2025)

21484 Peng Wei, Zeyong Dong, Hui Sun, Electrostatic-induced jammed films lock displacement fronts in porous media, J. Coll. Interf. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021979725016078 (Multiwfn was not properly cited!)

21485 Di An, Weinan Jiang, Ziyang Zhang, et al., Aza-BODIPY dye with D-π-A architecture for 1064 nm laser-triggered photothermal theranostics, Sens. Actuat. B, 442, 138144 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0925400525009207

21486 Majid Monajjemi, Fatemeh Mollaamin, Quantum Dynamics Study of H2/D2 Exchanges and Atomic Motions Due to Momentum Exchanges for Deuterated Variants of Isoelectronic Molecules Containing CH5+, NH4+, BH4-, NH3, and CH4, Russ. J. Phys. Chem. A, 99, 1315 (2025) https://link.springer.com/article/10.1134/S0036024425700682

21487 Jing Tian, Hongshuai Gao, Yan Long, et al., Study on the dissolution and degradation patterns of cellulose in phosphonate-based ionic liquids and the construction of ternary phase diagrams, Int. J. Biol. Macromol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141813025058763 (Multiwfn was not properly cited!)

21488 Yifu Zhang, Yihan Gao, Xiaonan Wang, et al., Elucidating the role of water-mediated hydrogen bonds in the ESIPT process of a reversible fluorescent probe: A TD-DFT investigation, Comput. Theor. Chem., 1251, 115335 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002713

21489 Haonan Cheng, Xiaofan Zhang, Fangxu Pu, et al., Theoretical Investigation of Bromide Ion Participation in the Cycloaromatization Reaction of Enediynes, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202501785

21490 Jin Qian, Sai Bai, Xiangning Xu, et al., Mechanistic insights into microbial and functional responses to norfloxacin in a thiosulfate-mediated denitrification granular sludge system, Biores. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0960852425007953 (Multiwfn was not properly cited!)

21491 Hu Wang, Pengxiao Guo, Chaochuang Yin, et al., Design, structural analysis, and biological evaluation of four mononuclear copper(II) complexes as potent urease inhibitors: Insights from experimental and theoretical studies, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025016783 (Multiwfn was not properly cited!)

21492 Helmi Mohammed Al-Maqtari, Aso Hameed Hasan, Mustapha Suleiman, et al., Insight into Antiacetylcholinesterase Potential of Modified Chalcones: Synthesis, Characterization, in Vitro, and Computational Investigation, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202501227

21493 Ke Liu, Zhe Liu, Xue Chen, et al., Towards Strained Pillar[4]arene Derivatives, Synlett (2025) https://www.thieme-connect.com/products/ejournals/abstract/10.1055/a-2627-8429

21494 Pengyu Liu, Xiaochuan Ren, Xiaoyan Qiu, et al., Tough and Self-Healing Recycled Polyurethanes with Tunable Fluorescence by Chain Aggregation, Macromolecules (2025) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.5c00333

21495 P.M. Hari Prasad, Anuraj Pillai, Murali Rangarajan, et al., Hemicyanine dye sensor for aqueous ammonia detection: A breakthrough in monitoring microbial growth, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525008649

21496 Wei Cui, Qinglin Jiang, Xiandong He, et al., Charge Transport Properties of PBFDO at Various Doping Levels: An Electrochemical Control and Hall Effect Characterization Study, J. Phys. Chem. Lett., 16, 6393 (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5c01300

21497 Festus O. Ogungbemiro, Barnabas A. Oshido, Barnabas A. Kyenge, Phytofabrication of Mono-Metallic Silver Nanoparticles: Chemical Characterization and Quantum Computational Analysis for Enhanced Antimicrobial Properties in Fresh Vegetable Preservation, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202500164

21498 Xiaoqing Wu, Wenjing Liu, Mengqi Wu, et al., The Role of Functional Groups in the Atmospheric Oxidation of Vanillin: Mechanism and Kinetic Study, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c02131

21499 Ting Luo, Yufeng Xiao, Xun Li, et al., Highly-Efficient TADF-Type Organic Afterglow Materials based on Intramolecular Charge Transfer Technology, Chin. J. Org. Chem. (2025) https://sioc-journal.cn/Jwk_yjhx/CN/10.6023/cjoc202503027 (Multiwfn was not properly cited!)

21500 Chuqiu Zhang, Haobo Chen, Yuanjing Zou, et al., Computationally-guided multifunctional nanoplatform for enhanced oral delivery and targeted therapy of Helicobacter pylori using herbal bioactives, Biomater. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0142961225004363

21501 Zhongfei Shang, Meimei Wang, Jiguang Li, et al., Exactly Matching the FRET Energy of the Functionalized Upconversion Nanoprobe to Boost the Sensing Performance toward Perchlorate, Anal. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.5c01167

21502 Yang Long, Jinbao Huang, Liming Tai, et al., Investigation on the decomposition mechanism of tetrabromobisphenol A: Reaction with reactive free radicals and ozone molecules, J. Environ. Chem. Eng., 13, 117610 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2213343725023061

21503 Xinyu Wang, Yingrui Yin, Xiaoyang Liu, et al., The regulation of π-linker aromaticity of thiophene derivatives on cyclization and ESPT reaction, J. Photochem. Photobiol. A, 469, 116584 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1010603025003247

21504 Hanfei Xiang, Yonghe Zhang, Zhefeng Wang, et al., Synthesis and Luminescent Properties of the Bipyridine Derivative with a D-A-A Structure, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025016886

21505 Kamal Ziadi, Abdellatif Aouragh, Abdelatif Messaoudi, et al., Structure-property analysis of dithienopyrrole-based D-π-A-π-D compounds: Electronic and nonlinear optical responses with advanced python-based visualizations, J. Mol. Graph. Model., 140, 109113 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1093326325001731

21506 Minghao Zhao, Ruyi Ma, Zihan Wang, et al., A novel ESIPT fluorescent probe based on 1,3,4-thiadiazole and coumarin for sequential detection of Cu2+ and H2S and its application in food samples, Food Chem., 491, 145179 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625024306 (Multiwfn was not properly cited!)

21507 Zeeshana Bibi, Javed Iqbal, Ali Raza Ayub, et al., Design of the opto-electronic characteristics of organo-solar cells using the small molecules based on Ullazine, J. Mol. Graph. Model., 140, 109112 (2025) https://www.sciencedirect.com/science/article/abs/pii/S109332632500172X (Mutliwfn was not properly cited!)

21508 Hyun Kyu Lee, Dong Jun Lee, Hong Mo Kim, et al., Collaborative utilization of complementary cyanine dyes for application in broad-range NIR-absorbing films, Prog. Org. Coat., 208, 109436 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0300944025003856

21509 Jamelah S. Al-Otaibi, Y.Sheena Mary, Chaitanya Gend, Brahmanand Chakraborty, Unlocking on the effect of gold cluster with pregabalin, a bioactive molecule: Solvation, SERS and reactivity analysis, J. Ind. Chem. Soc. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0019452225002882

21510 Svetlana Pelemiš, Andrijana Bili´c, Dušica Kruni´c, Sanja J. Armakovi´c, Stevan Armakovi´c, Theoretical Assessment of PMMA’s Potential to Remove Beta Blockers from the Aquatic Environment Using Atomistic Calculations, Eng. Proc., 99, 13 (2025) https://doi.org/10.3390/engproc2025099013

21511 Jingnan Yang, Zhengan Zhang, Zhenbing Hao, et al., Molecular mechanisms of interaction between protease and humic acid of waste activated sludge, J. Environ. Manag., 389, 126229 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0301479725022054 (Multiwfn was not properly cited!)

21512 Saravana Kumar Gandhi, Nourdine Boukabcha, Mohammed Hadj Mortada Belhachemi, et al., Mixed solvent crystal development, structural, spectral, theoretical insights, linear, and non-linear optical qualities of N,N′-diphenylguanidinium phthalate, J. Mater. Sci., 36, 1040 (2025) https://link.springer.com/article/10.1007/s10854-025-15130-1

21513 Liang Qiao, Ruifei Luan, Chaohai Li, et al., Enhanced energy density in polyetherimide-based nanocomposites by introducing small molecule semiconductors with high electron affinity, Mater. Sci. Semicond. Proc., 198, 109776 (2025) https://www.sciencedirect.com/science/article/abs/pii/S136980012500513X

21514 Natarajan Elangovan, R. Yogeswaran, T. Sankar Ganesan, Natarajan Arumugam, et al., Synthesis of Bis-Schiff Base: Structural, Spectral, DFT, Electronic Properties, NCI, Topology, and Molecular Docking Studies, J. Comput. Biophys. Chem. (2025) https://www.worldscientific.com/doi/abs/10.1142/S2737416525500462

21515 Chunyang Chen, Kunping Guo, Longyu Ren, et al., Twist-induced suppression of solid-state quenching in 9,9'-bianthracene derivatives toward non-doped deep blue OLEDs, Chem. Eng. J., 519, 165050 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725058863

21516 Hongyu Zhuang, Aiyun Zhu, Jiangqi Jiang, et al., Dendron-adhesive interlocking strategy for composite stretchable TADF film toward flexible OLED, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S138589472505778X (Multiwfn was not properly cited!)

21517 Lin-Yan Bao, Rong-Wan Gao, Bo Zhu, et al., A nickel-catalysed radical mechanism by three-component dimensionality reduction strategies: a theoretical study, Chem. Sci. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/sc/d5sc03563e

21518 Qun Liu, Mechanistic study on the influence of electron-withdrawing groups on HBTY derivatives, Theor. Chem. Acc., 144, 53 (2025) https://link.springer.com/article/10.1007/s00214-025-03211-7

21519 Unnop Srikulwong, Theanchai Wiwasuku, Theerapong Puangmali, Surface Engineering of Bimetallic Nanoclusters: Ligand–Solvent Interplay for Enhanced Charge Transfer and Optical Modulation, Langmuir (2025) https://pubs.acs.org/doi/full/10.1021/acs.langmuir.5c01136

21520 Bikash Lahkar, Gopendra Muduli, Suman Mandal, et al., Near blue light emitting benzimidazol-2-thione, Mater. Adv. (2025) https://doi.org/10.1039/d5ma00344j

21521 Jinyan Li, Lingling Guo, Liqiang Liu, et al., Three-color triple platform for point-of-care detection of three antifungal azoles in livestock wastewater and sludge, J. Hazard. Mater., 495, 138993 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425019090

21522 Fangkui Liang, Jiahao Bai, Haijun Xu, et al., Study on Surface-Enhanced Raman Scattering Spectra of Malachite Green on Silver Surface Based on Density Functional Theory, J. Raman Spectrosc. (2025) https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/jrs.70006

21523 Chenqi Chang, Yu Zheng, Chang Lu, et al., Synergistic treatment of respiratory syncytial virus induced pneumonia by multifunctional Baicalin-Resveratrol self-assembled nanomedicine, Chem. Eng. J., 519, 165054 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725058905

21524 Zhuohan Lin, Jiaxin Li, Wang Xu, et al., Recycling of polystyrene waste to mono-aromatic hydrocarbons via intermittent thermal scission, Green Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/gc/d5gc01563d/

21525 Linjin Li, Yaoze Wang, Guangfei Qu, et al., Mn-doped copper slag with oxygen vacancies boosts peroxymonosulfate activation for ofloxacin rapid removal, J. Water Proc. Eng., 76, 108151 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2214714425012231

21526 Pin Peng, Xinyu Yan, Lixiang Chen, et al., Electroactive biofilm enhances synergistic degradation of sulfamethoxazole and roxarsone in actual livestock wastewater: extracellular electron transfer drives metabolic network remodeling, Environ. Res. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0013935125014240 (Multiwfn was not properly cited!)

21527 Zhenfang Zeng, Wei Wei, Wen Li, et al., Separation and purification of PNS from Sanqi extract by a rosin-based polymer microsphere, Coll. Polym. Sci. (2025) https://link.springer.com/article/10.1007/s00396-025-05458-9

21528 Chuanfang Zhang, Ying Wang, Yuqiong Zhao, Guojie Zhang, Ultrahigh-capacity adsorption of Rhodamine B by N, S co-doped carbon nanotube composites derived from coal, Sep. Purif. Technol., 376, 134045 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625026425 (Multiwfn was not properly cited!)

21529 Minghui Yu, Zhibo Wang, Shenbo Zhu, et al., Controlling Polymer Donor Properties through Site-Specific Fluorination for High-Efficiency Organic Solar Cells, ACS Appl. Energy Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsaem.5c01339 (Multiwfn was not properly cited!)

21530 Elena F. Belogolova, Quantum chemical study of the influence of intermolecular interactions on the structure of 1-halosilatranes in crystals, Comput. Theor. Chem., 1251, 115307 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002439

21531 Gaëlle Jouonang Létché, Gervais Ndongo Kounou, Vincent de Paul Zoua, et al., Adsorption ability of graphitic carbon nitride C6N6 toward temozolomide and thalidomide drugs: a DFT study, Appl. Nanosci., 15, 28 (2025) https://link.springer.com/article/10.1007/s13204-025-03105-x (Multiwfn was not properly cited!)

21532 Zirou Liu, Xinhang Xu, Danial Jahed Armaghani, et al., Mechanistic Insights into CO2 Adsorption on Cementitious Surfaces: Coverage and Pre-Hydration Effects from First-Principles Calculations, Environ. Res. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0013935125014148

21533 Zhongzhe Li, Weiyu Wang, Wanyao Zhang, et al., Data-Assisted Design of Temperature-Resistant Weakly Solvating Electrolyte for All-Climate 500 Wh/kg Lithium-Metal Batteries, ACS Nano (2025) https://pubs.acs.org/doi/abs/10.1021/acsnano.5c06219

21534 Yan-Hong Li, Ran Li, Han-Mei Yu, et al., Quaternary ammonium salt based magnetic microporous organic network: An efficient extractant for plant growth regulators, J. Chromat. A, 1757, 466156 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021967325005023 (Multiwfn was not properly cited!)

21535 Hongjie Jiang, Jing Zhao, Qingyu Meng, et al., A lanthanide–carbon triple bond stabilized within a fullerene cage, Nat. Chem. (2025) https://www.nature.com/articles/s41557-025-01856-2

21536 Huiying Du, Shi Huang, Lingyuan Chen, et al., Trinitromethyl-Functionalized Isoxazole: Achieving the Low Melting Point and Novel Thermal Stability, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.5c00413

21537 Eun-Bin Kwon, Jae-Won Lee, Ji-Yoon Park, et al., Chiisanogenin enhances glucose uptake and lowers blood glucose via insulin signaling activation, Biomed. Pharmacother. (2025) https://www.sciencedirect.com/science/article/pii/S0753332225004755

21538 Qusay Rasheed Al-amir, Abdulrahman T. Ahmed, Prakash Kanjariya, et al., Enhancing H2S detection: the role of Al doping concentration in the electronic properties of ZnO nanocages, Chem. Phys. Lett. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009261425003914

21539 Nan Liu, Ji-guo Zhang, Ji-feng Guo, et al., Hydrophobic modification of activated carbon using stearyl chloride for enhanced VOCs adsorption under high-humidity conditions, J. Mater. Sci. (2025) https://link.springer.com/article/10.1007/s10853-025-11059-2

21540 Bo Wang, Kairui Yang, Baoping Bai, et al., Unraveling mechanisms of CO2-regulated pyridine adsorption on kerogen: Quantum chemistry insights for advancing CO2-enhanced shale oil recovery, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725059121

21541 Jing Zhang, Hua Fang, Regulating ESIPT Behavior and Fluorescent Properties by Introducing -CN Group at Different Positions of BACN: A TD-DFT Study, J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04408-6

21542 Rida Fatima, Nabeel Shahzad, Tahreem Fatima, et al., Probing the effect of diversified acceptor group engineering in the perylene-based hole transporting materials for proficient organic and perovskite solar cells, Mater. Sci. Eng. B, 321, 118535 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0921510725005598

21543 V Sankaran Nampoothiri, Merlin Varghese, R Sunil Raj, et al., Comprehensive Analysis of 4- Methoxybenzylammonium Nitrate (4MBAN): Synthesis, Spectroscopic (UV-vis, PL), Quantum Computation and Topological (ELF, LOL, RDG and AIM) Analysis, J. Phys.: Conf. Ser., 3038, 012012 (2025) (Multiwfn was not properly cited!)

21544 Tiantian Xie, Xiaoyu Pei, Bingying Ni, Meishan Fan, et al., Evaluation on the efficiency of “lignin-first” dissolution and biomass fractionation in alcohols solvents systems, Int. J. Biol. Macromol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141813025059756

21545 Jingyi Xu, Hong Tu, Ziyu Xu, et al., Surface molecular engineering of g-C3N4 for enhanced charge transfer: Synergistic activation with KPS, J. Environ. Chem. Eng., 13, 117666 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2213343725023620

21546 Walaa S. S. Alblozy, Doaa S. El Sayed, Refaat M. Mahfouz, Extensive electronic investigation of BMBH structure and adsorption locator on graphene with molecular dynamics of human serum albumin interaction, Sci. Rep., 15, 20110 (2025) https://www.nature.com/articles/s41598-025-04180-4

21547 Yu Bo Gao, Lan Hui Huang, Xin Bo Tian, et al., Probing the structural evolution, electronic and spectral properties of bimetallic K2Mgn clusters: A DFT study, Comput. Mater. Sci., 258, 114057 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927025625004008

21548 Wenlong Li, Fumin Zuo, Wei Tian, et al., A DA-bonded crosslinked epoxy-modified polyurethane elastomer with abrasion resistant, weathering resistant, corrosion-resistant, and self-healing functions, Prog. Org. Coat., 208, 109461 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0300944025004102 (Multiwfn was not properly cited!)

21549 Saadia Haq, Amaha Ahsan, Aiman Jabbar, et al., Exploration of the effect of different terminal acceptors to improve the efficacy of pyrrolopyrazine-based compounds for organic solar cells: a quantum chemical approach, J. Comput. Elect., 24, 124 (2025) https://link.springer.com/article/10.1007/s10825-025-02365-8

21550 Qing Liu, Siying Long, Yaqi Wang, et al., Oxidation of methyl phenyl sulfoxide by Fe3+/ascorbic acid/percarbonate under acidic conditions: Performance, mechanism, and implication, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725060085

21551 Man Zhang, Haoru Tang, Yuan He, et al., All-biomass-based material with tunable mechanical and optical properties fabricated by multiscale cellulose and lignin from waste wheat straw, Int. J. Biol. Macromol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S014181302505977X

21552 Yating Ling, Linlin Zhang, Guodong Chen, et al., Effects of flavonol B-ring structures on the inhibitions of advanced glycation end products in bovine serum albumin-methylglyoxal models, Int. J. Biol. Macromol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141813025059331

21553 Bassam A. Najri, Katia Mohand Saidi, Sefika Kaya, et al., Enhanced Hydrazine Electrooxidation through Benzofuran Derivatives Containing α,β-Unsaturated Dicyano Groups: Synthesis, Electrocatalytic Performance, and Insights from DFT and Topological Analysis, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.5c02472

21554 Ying Zhang, Yue Wu, Tong Yan, et al., Enhanced F-Gases’ Recovery by Introducing Lewis Acid Sites into MFI Zeolites, Ind. Eng. Chem. Res. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.5c00615

21555 Yun-Zhou Guo, Hui-Zhi Wei, Xu-Hang Zhong, et al., Ligand-to-ligand charge transfer in anthracene-based cyclic trinuclear complexes enhanced photocatalytic deprotection of Weinreb amides, Inorg. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qi/d5qi01055a/unauth

21556 Bo Yang, Yixun Sun, Jiale Hu, et al., Triazasupersumanenes: Bowl-shaped nanographenes with tunable properties and unexpected charge transport performance, Chem (2025) https://www.cell.com/chem/abstract/S2451-9294(25)00218-9

21557 Xuezhi Tian, Yuanyuan Li, Tianyi Ma, et al., A strategy to significantly improve the efficacy of high hydrostatic pressure in inactivating polyphenol oxidase using epigallocatechin gallate and ferulic acid for the inhibition of enzymatic browning: From a model system to cloudy apple juice, Food Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625024975

21558 Yonas Belay, Alfred Muller, Cresten Moodley, et al., Synthesis, Spectral Properties, Crystal Structure and DFT Studies of 2-((1-Phenyl-1H-1,2,3-triazol-4-yl)methoxy)benzonitrile, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02538-y

21559 Hira Naz, Muzammil Hussain, Muhammad Adnan, et al., Enhancing Optical and Optoelectronic Characteristics of Nonfused Ring-Containing Electron Acceptors for Efficient Organic Photovoltaics, J. Phys. Chem. C (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5c03016

21560 Nabil Omri, Yuxiang Bu, From Molecular Structure to Optical Functionality: Tailoring Nonlinear Optical Behavior in Phosphorus-Doped g-C3N4, Appl. Organomet. Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.70267

21561 Lukun Wu, Jiaming Hu, Yang Gao, et al., Enhancing Mechanical Properties and UV-Shielding in Photopolymers via Dynamic Interactions for Micro- and Nanoscale Additive Manufacturing,Polym. Degrad. Stab. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141391025003350

21562 Shucheng Liu, Yichao Zhang, Meixue Zhang, et al., Decoding the molecular architecture of lignite: construction and validation of a multi-scale 3D structural model, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025017417

21563 Abdul Nazar P. V., Amna Sherin T., Sandhya Savita, et al., Theoretical and Experimental Insights into the Chemical Properties of L-Alanine (2-Aminopropionic Acid), ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202500367

21564 Kumaran Manogaran, T. Sivaranjani, Periandy Sengeny, T. Jayavarthanan, Integrated experimental and theoretical investigation of BPDMOB: structural elucidation, electron density mapping, and antibacterial potential via penicillin-binding protein targeting, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02537-z

21565 Peng Gao, Xuewu Ji, Changwei Dong, et al., Constructing a cascade catalytic strategy with base metals for hydrodeoxygenation of lignin derivatives, Fuel, 402, 136055 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0016236125017806

21566 Jiaxin Gu, Yongtao Chen, Guanghui Chen, et al., Overcoming the “trade-off” issue: Multiscale computational screening of promising MOFs with rich oxygen sites on H2S/CH4 separation, Fuel, 402, 136004 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0016236125017296

21567 Zhimei Tian, Dongyang He, Jingzhe Sun, Chongfu Song, Size evolution and property study on PdAgn (n = 1–17) clusters from density functional theory, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02543-1

21568 Mengye Wang, Bing Yuan, Fengli Yu, Preparation of High-quality Terpene Resin in Acidic Deep Eutectic Solvent, Chem. Res. Chin. Univ. (2025) https://link.springer.com/article/10.1007/s40242-025-5030-z

21569 Ahreum Kim, Hyun-A Cho, Byeongjun Oh, et al., Chiral phosphoric acid-catalyzed atroposelective iodination of N-arylindoles, Commun. Chem., 8, 190 (2025) https://www.nature.com/articles/s42004-025-01584-1

21570 Donggang Tao, Yudi Tang, Hongda Gui, et al., Imine-Based Conjugated Polymers as High-Performance Organic Cathodes for Rechargeable Magnesium Batteries: Insights from Electronic Structure Design, Batteries Supercaps (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/batt.202500226

21571 Ji-Feng Yang, Deng You, Li-Ying Zheng, et al., Mechanism and Degradation Pathways of Chloramphenicol via FeSe2-Catalyzed Peroxymonosulfate Activation, Catal. Lett., 155, 249 (2025) https://link.springer.com/article/10.1007/s10562-025-05086-6

21572 Hongfei Pan, Yadong Wang, Haining Zhang, et al., Self-Supported Flexible Electrodes on Carbon Backbone with Interconnected Tubular Structure for Supercapacitors Operating under Wide Temperature Range, Energy Fuels (2025) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.5c01122 (Multiwfn was not properly cited!)

21573 Tao Ge, Quan Shi, Liang Xu, et al., A mechanistic study of the efficient adsorption for platinum(IV) by amino-functionalized calix[4]arene, Sci. Total Environ., 991, 179909 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0048969725015505

21574 Hongxing Kang, Photocatalytic and Electrocatalytic Small Molecule Conversion and Synthesis, Dissertations of UNIVERSITY OF CALIFORNIA SAN DIEGO (2025) https://www.proquest.com/openview/5e3bf41afa1e618308f5c3eac1efb93b/1?pq-origsite=gscholar&cbl=18750&diss=y

21575 Dach, Elizabeth M, Thermoswitchable Hydrophilicity Solvents for Selective Mineral Recovery From Brines, Dissertation of Columbia University (2025) https://www.proquest.com/openview/a0e29b5e41bcdd87bc56a05580677d32/1?pq-origsite=gscholar&cbl=18750&diss=y

21576 Xinrui Li, Jia Zhu, LuYe Cao, et al., Quadrupole Moment-Assisted Additive towards Enhanced Intermolecular Interaction and Optimized Hierarchical Morphology for Achieving Highly Efficient and Stable Organic Solar Cells, Chin. J. Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.70142

21577 Shengxiang Gao, Chunxiao Wu, Feng Li, Electron Acceptor Modulation: Unlocking α-Type Transition in D●-A Luminescent Radicals, Chin. J. Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.70150

21578 Yongkang Lyu, Zhizheng Cao, Fuliang Zhang, et al., Unraveling electronic structure and aromaticity differences in cyclo[12]carbon (C12), B4C4N4, and B6N6 isoelectronic ring molecules, J. Chem. Phys., 162, 244301 (2025) https://doi.org/10.1063/5.0271666

21579 Guiyang Li, Jinxia Wang, Hongwei Xie, et al., Effect mechanism of H2O on the electrodes process: aluminum electrochemical dissolution to deposit aluminum foil collector in EmimCl-AlCl3 ionic liquid, J. Electroanal. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1572665725003595

21580 Zhenyu Wang, Yongqi Pan, Ruobing Xin, et al., Highly Selective Photoreduction of Carbon Dioxide to Formaldehyde through Conjugation Effect Regulation in Nickel Clusters, Ind. Eng. Chem. Res. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.5c01431

21581 Wang-yang Wu, Zong-xiang Zheng, Hao-bo Wan, et al., Optoelectronic behavior of spirocyclopentadithiophene in lattice aromatics, J. Mol. Model., 31, 194 (2025) https://link.springer.com/article/10.1007/s00894-025-06411-x

21582 Mehmet Hanifi Kebiroglu, Quantum Chemical and Spectroscopic Characterization of a Triazole Thiophene Derivative: Insights from DFT and TD-DFT Studies, ResearchSquare (2025) https://www.researchsquare.com/article/rs-6737578/v1 (Multiwfn was not properly cited!)

21583 Xiaowei Wang, Yujing Zeng, Zhili Lu, et al., Deciphering the Binding Behavior and Toxicity of Pentabromobenzene-based Flame Retardants with Human Serum Albumin: Implications for Human Health Risks, Chemico-Biol. Int. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009279725002467

21584 Zhengyi Zhang, Maolin Li, Wesley Harrison, et al., Photoenzymatic stereoablative enantioconvergence of γ-chiral oximes via hydrogen atom transfer, Nat. Catal., 8, 548 (2025) https://www.nature.com/articles/s41929-025-01347-0

21585 Shunli Wang, Yinsheng Li, Limei Tian, et al., High-toughness polyurethane elastomers for recyclable carbon fiber-reinforced composites with excellent tear resistance, Compos. Part A, 198, 109140 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1359835X25004348

21586 M. Premalatha, K. Anitha, B. Revathi, et al., Molecular Structure, Vibrational Analysis, and Pharmacokinetic Evaluation of a Novel Pyrazole Derivative: Experimental and Computational Study, Int. J. Sci. Technol., 18, 1662 (2025) https://doi.org/10.17485/IJST/v18i21.276 (Multiwfn was not properly cited!)

21587 Nahed H. Teleb, Mahmoud A.S. Sakr, Omar H. Abd-Elkader, et al., Exploring the impact of metal doping on drug delivery efficiency in g-C₃N₄ systems, Comput. Theor. Chem., 1251, 115338 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002749

21588 Linyao Liu, Qianhang Wang, Yue Zhao, et al., Metallapolycycles from the Coupling of Two Re–C Bonds, Organometallics (2025) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.5c00136

21589 Zhikun Zhang, Liwei Bai, Heli Tian, et al., Eu-O-P bond-mediated suppression of ligand-to-metal charge transfer in metal-organic frameworks for ratiometric fluorescent detection of ethephon, Chem. Eng. J., 519, 165319 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725061558

21590 Ruonan Ma, Junxia Feng, Hangbo Xu, et al., Cold atmospheric plasma-derived ROS detoxifies deoxynivalenol-induced nephrotoxicity, J. Hazard. Mater., 495, 139047 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425019636 (Multiwfn was not properly cited!)

21591 Sen Yang, Dong Li, Yanjun Zhu., et al., Synergistic removal of sulfamethoxazole from groundwater by biological manganese oxides and microorganisms, Sep. Purif. Technol., 376, 134098 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625026954 (Multiwfn was not properly cited!)

21592 Xin Xia, Shihong Wu, Hang Zhao, et al., Engineered copper-doped gold nanoclusters supported ROS prolongation for enhanced photodynamic therapy, Mater. Design, 256, 114287 (2025) https://www.sciencedirect.com/science/article/pii/S0264127525007075 (Multiwfn was not properly cited!)

21593 Nishant T. Tayade, Manish P. Tirpude, Amardeep T. Shende, Transition State of l-Alanine for Normal to Zwitterion Conversion and Its Interaction Study in Water Solvation, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c02207

21594 M. Ramaraj, G.F. Nivetha, V. Vetrivelan, et al., A quantum chemical investigation on the adsorption behavior of anti-inflammatory drug Anatabine onto pristine and doped B12N12 nanocages, Diamond Relat. Mater., 157, 112582 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0925963525006399

21595 Han Sun, Yonghao Dong, Lei Wang, et al., High-efficiency photocatalytic degradation of multiple quinolone antibiotics using a hybrid heterojunction with synergistic doping of boron and bismuth, J. Coll. Interf. Sci., 699, 138265 (2025) https://www.sciencedirect.com/science/article/abs/pii/S002197972501656X (Multiwfn was not properly cited!)

21596 Surayyo Razzoqova, Shakhnoza Kadirova, Zuxra Yaxshiyeva, et al., Synthesis, characterization, and biological activity of Cu(II) coordination complex with 2-aminoxazole: experimental and computational insights, Chem. Papers (2025) https://link.springer.com/article/10.1007/s11696-025-04181-7 (Multiwfn was not properly cited!)

21597 Mohd Shavez, Seetha Lakshmy, Chandra S. Sharma, Computational Investigation of Structural, Optoelectronic, and Charge Transport Properties of Heteroatoms Doped Graphene Quantum Dot with Lithium and Potassium Polysulfides, Chem. Asian J. (2025) https://aces.onlinelibrary.wiley.com/doi/abs/10.1002/asia.202500529

21598 Jia Feng, Yongzhen Dong, Hui Li, et al., Engineered magnetic metal-organic frameworks for efficient and broad-spectrum adsorption of micro/nanoplastics in beverages, J. Hazard. Mater., 495, 139040 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425019569 (Multiwfn was not properly cited!)

21599 Qi Zhao, Minjuan Zhao, Yufei Sun, et al., Unveiling the Transformation Pathway from ε-Al13 to δ-Al13, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c01559

21600 A. Ahmad, A. A. M. Abahussain, M. H. Nazir, S. Z. J. Zaidi, A Computational Approach for Graphene Doped with N,P,B Structures as Possible Electrode Materials for Potassium Ion Batteries (PIBs): A DFT Investigation, Micromachines, 16, 735 (2025) https://doi.org/10.3390/mi16070735

21601 Zhe Shi, Hua Wu, Shirong Zhang, et al., Feasibility of halogen-encapsulated B16N16 nanoclusters as anode materials for lithium-ion batteries by DFT, Comput. Theor. Chem., 1251, 115344 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002804

21602 Weilong Kong, Heng Zhang, Yuxin Zhou, et al., Ultralow-Temperature Carboxylate Electrolyte for High-Voltage Lithium Metal Batteries, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.5c08517

21603 Guobin Song, Wencong Fan, Jing Zhang, et al., Insights into the adsorption behavior and mechanism of ionic dyes on carbon nanotubes with different functional groups, Diamond Relat. Mater., 157, 112577 (2025) https://www.sciencedirect.com/science/article/abs/pii/S092596352500634X

21604 Yao Yu, Tiantian Xue, Chenyu Zhu, et al., High-Strength and Thermal Insulating Polyimide Aerogel Fibers with Porous-Cortex-Dense-Core Structure Enabled by Hierarchical Phase Separation, Adv. Fiber Mater. (2025) https://link.springer.com/article/10.1007/s42765-025-00573-2 (Multiwfn was not properly cited!)

21605 Yuansheng Liu, Hai Su, Mengjie Li, et al., A high donor co-solvent for dendrite-free and long-cycling zinc ion batteries, Sci. China Chem. (2025) https://link.springer.com/article/10.1007/s11426-025-2686-2

21606 Eya Toumi, Mariam Siala, Emna Khdhiri, et al., Comprehensive analysis of Optical Properties, Vibrational and Antibacterial Study of a Novel Antimony(III) Halide Semiconductor Templated by 2-Methylimidazole, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025017776

21607 Cheng Zeng, Richao Shen, Yong Li, et al., Synthesis of pyridinium-based fluorescence compounds with different counter anions and their piezochromism property and antimicrobial activity, J. Photochem. Photobiol. A, 469, 116594 (2025) https://www.sciencedirect.com/science/article/abs/pii/S101060302500334X

21608 Anshuman Bera, Anik Mukhopadhyay, Tejas Thorat, Sivaranjana Reddy Vennapusa, Theoretical insights into the excited-state intramolecular proton transfer in diacetyle naphthalenediamine and its derivatives, Comput. Theor. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002671

21609 Issam Ameziane El Hassani, Arulraj Ramalingam, Salma Mortada, et al., Synthesis, X-ray, Hirshfeld surface, DFT, Non-covalent interaction, antihyperglycemic activity and molecular docking studies of (E)-N'-(2-chlorobenzylidene)-2-((5-phenyl-1H-pyrazol-3-yl)oxy)acetohydrazide, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025017831

21610 Xiangshang Shan, Yuting Zhao, Mengmeng Ge, et al., Effect of ionic liquid saturation on electrode interface behavior and capacitance, Appl. Surf. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0169433225016174 (Multiwfn was not properly cited!)

21611 Xin Zhao, Jianzhong Fan, Songsong Liu, et al., Construction of efficient red and near-infrared thermally activated delayed fluorescence molecules via donor engineering strategy: A theoretical perspective, Chem. Phys., 598, 112829 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0301010425002307

21612 Xiaolei Zhang, Dongjun Lv, Bingwen Li, et al., Polydopamine-functionalized magnetic algae composite for efficient removal of polystyrene microplastics: Mechanistic insights and performance, Coll. Surf. A, 725, 137594 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725014979

21613 Cheng-Tien Hsieh, Wenda Wu, Karam Eeso, et al., Unveiling the Reactivity of Fluoropolymers with Sodium Metal: Mechanistic Insights and Battery Implications, JACS Au (2025) https://pubs.acs.org/doi/full/10.1021/jacsau.5c00552

21614 M. Nandhini, Gopinath Samykannu, S. Vijayakumar, Atomistic design of smart phosphorene nanocarriers for curcumin delivery: a DFT–MD study of doping and defect modulation, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02548-w

21615 Chenxu Wang, Yizhen Tang, Kangying Guo, et al., Mechanisms of antibiotic combined pollutants removal using a pulp reject-based flocculant: An insight from antibiotic structure, Sep. Purif. Technol., 376, 134138 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625027352

21616 Jiarui Zeng, Chang-Chun He, Shao-Bin Qiu, Yao Yao, Orbital Inversion Mechanisms Hidden in Strongly-Correlated Radical Systems, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/685bcb041a8f9bdab57abfce

21617 Rahul A. Shinde, Vishnu A. Adole, Rajendra H. Patil, et al., Harnessing thiazole chemistry for antifungal strategies through an experimental and computational chemistry approach: anti-biofilm, molecular docking, dynamics, and DFT analysis, RSC Adv., 15, 21838 (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ra/d5ra00657k

21618 Cai-Rong Zhang, Li Ma, Yu Wang, et al., Theoretical Study on the Fluorination of D-π-A-π Type Donors for Organic Solar Cells, J. Elect. Mater. (2025) https://link.springer.com/article/10.1007/s11664-025-12099-9

21619 Guifang Liu, Junyi Zhao, Yuxi Zhao, et al., Molecular dynamics insights into polypropylene microplastics adsorption onto PDMS coated sponge, Environ. Pollut. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0269749125011066

21620 J. Srivats, Chaitanya Dharmendrakumar Gandhi, Praveenkumar Sappidi, Poly(benzyl acrylate) structural and thermodynamic properties in imidazolium-based ionic liquids: A molecular dynamics simulations study, Chem. Phys. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0301010425002290

21621 Zheng Hong Gao, Cunbao Deng, Yansheng Wang, Advanced chain-reaction modeling of coal autoxidation: Functional group mobility via quantum chemistry, Fuel, 403, 136158 (2026) https://www.sciencedirect.com/science/article/pii/S0016236125018836

21622 Yixin Shen, ShangRu Chen, YouYing Chen, et al., Influence of anions on black carbon generation and formation mechanism of magnetic black carbon during coal combustion, Chemosphere, 385, 144546 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0045653525004904

21623 Minhua Zhang, Yuzhe Sun, Lingtao Wang, et al., The microscopic mechanisms and essential factors governing regioselectivity in Rh-catalyzed hydroformylation of allyl acetate via DFT and microkinetic modeling, J. Catal.,450, 116307 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021951725003720

21624 Haoxuan He, Rui Liu, Zhaoyi Wu, et al., Insight into the Tuning Fluorination of Carbonates for Lithium-Ion Batteries: A Theoretical Study, J. Phys. Chem. B (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5c01888

21625 Fatma Genç, Serap Senturk Dalgic, Fatma Kandemirli, Potential Application of Al Doped Carbon Nanotubes for Tretinoin: a Theoretical Study, Cumhuriyet Sci. J., 46, 319 (2025) https://doi.org/10.17776/csj.1646890

21626 Jun Deng, Yaqing Li, Saeid Zeinali Heris, Chi-Min Shu, Modelling of Coal Auto-Ignition Reactive Groups and Their Weak Interactions with Extractants, Chapter 3 of Coal Spontaneous Combustion Theory with Chain Self-promoted Oxidizing Induced by Active Group (2025) https://link.springer.com/chapter/10.1007/978-981-96-5362-1_3 (Multiwfn was not properly cited!)

21627 YiXu Wang, Peter C. Müller, David Hemker, Richard Dronskowski, LOPOSTER: A Cascading Postprocessor for LOBSTER, J. Comput. Chem. (2025) https://doi.org/10.1002/jcc.70167

21628 Tayyeba Javid, Sania, Aqsa Pervaiz, et al., Label free AIEE-driven fluorescent probe for Oxytetracycline: Integrating TD-DFT study, fingerprint analysis and devising portable sensing strategy, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525009400

21629 Idongesit J. Mbonu, Emily O. Udowa, Osakponmwen J. Okhuarobo, et al., Insight into the chemical tailoring of nanotube and its metal-doped derivatives for fuel oil desulfurization: First-principles studies, J. Ind. Chem. Soc. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0019452225003115

21630 Ruiquan Yang, Xueting Li, Jie Xie, et al., Investigation of adenosine as a leveling additive with synergetic acceleration–suppression behavior for superconformal cobalt filling in X-shaped through-hole, Mater. Today Chem., 47, 102854 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468519425003441

21631 Roya Zamankhani, Morteza Rouhani, Computational insight into hydrogen storage capacity of Ca-deposited B16 system, J. Iran. Chem. Soc. (2025) https://link.springer.com/article/10.1007/s13738-025-03239-3 (Multiwfn was not properly cited!)

21632 K. Karthik, S. Thangavel, EXPLORING THE MECHANISMS OF CARBON DOTIBUPROFEN INTERACTION FOR DRUG DELIVERY APPLICATIONS: AN INTEGRATED EXPERIMENTAL AND THEORETICAL INVESTIGATION, RASAYAN J. Chem., 18, 1235 (2025) https://rasayanjournal.co.in/admin/php/upload/4551_pdf.pdf

21633 Hussein A.K. Kyhoiesh, Karrar H. Salem, Azal S. Waheeb, et al., A Machine Learning-DFT Assisted Structural Screening for Efficient Polymer Donors for their Potential Photovoltaic Material Applications, Mater. Chem. Phys. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0254058425008569

21634 Rou Cai, Yu Jiang, Qi Liu, et al., On a nanocontainer having a magnetic core and a porous shell loaded with Erythrosin B for the optical sensing and adsorption of perfluorooctane sulfonate, J. Photochem. Photobiol. A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1010603025003442 (Multiwfn was not properly cited!)

21635 Xiaobo Li, Qunyan Wu, Congzhi Wang, et al., Kinetically controlled Np(VI)/Pu(IV) selective reduction by n-butyraldehyde, Chin. Chem. Lett. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1001841725006862

21636 J. M. Solano-Altamirano, On the numerical integration of two-particle functions for pair entropies of diatomic molecules, Suplemento de la Revista Mexicana de F´ısica, 6, 011306 (2025) https://rmf.smf.mx/ojs/index.php/rmf-s/article/download/8001/7113

21637 Congjian Ni, Xiaoli Ma, Zhi Yang, Synthesis, structure, and characterization of a novel heterocyclic organosilicon-quinone adduct, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/nj/d5nj00982k

21638 Jia Hao Xie, Min Yu Han, Li Meng, et al., Tuning the Aggregate Emission Behavior of Phenothiazine-Derived Coumarin for Ratiometric Sensing of Hypochlorous Acid, Anal. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.5c01883 (Multiwfn was not properly cited!)

21639 Yating Shi, Yixin Zhang, Hongqiang Guo, et al., Tunable molecular dipole moments and orientations for efficient and stable perovskite solar cells, Joule (2025) https://www.cell.com/joule/abstract/S2542-4351(25)00190-4

21640 Zhifeng Zhang, Yao Yu, Junhao Fu, et al., Potential for hydroxamic acid modification via electronic effect: A case study of enhanced cassiterite flotation, Miner. Eng., 232, 109582 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0892687525004108

21641 Junjie Peng, Zewei Liu, Jian Yan, et al., Simultaneously tuning the pore size and structural softness on flexible metal-organic frameworks for enhanced CO2/C2H2 separation, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S138589472506351X

21642 Changhang Zhang, Xinyu Wu, Ying Zhou, et al., Single-Solvent Fractionation of Enzymatic Hydrolyzed Lignin for Sustainable High-Performance Materials: Waterborne Polyurethane, Photothermal Coatings, and Eutectogels, ACS Sustainable Chem. Eng. (2025) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.5c02604

21643 Rong Gu, Da Zhang, Shengtao Xu, et al., Thermoresponsive ether-based electrolyte for wide temperature operating lithium metal batteries, Nat. Commun., 16, 5474 (2025) https://www.nature.com/articles/s41467-025-60524-8

21644 Bingqing Sun, Ran Ding, Chuan Liu, et al., Sensing Mechanism of a Pyrene-Based Fluorescence Probe for TNP: Invalidity of Hydrogen Bond-Assisted Charge Transfer, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c02704

21645 Palash J Thakuria, Kangkan Sarmah, Siddhartha Kumar Purkayastha, Planar Pentacoordinate Sulfur Atom, Chem. Commun. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cc/d5cc03041b/

21646 Wen Yang, Chaonan Wu, Yongpan Tian, et al., Competitive cation effects on lithium extraction: Unraveling structural variation mechanisms of butyrate@AlLi-LDHs, J. Water Proc. Eng., 76, 108172 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2214714425012449

21647 Zikai Gao, Peng Zhang, Yuqin Chu, et al., External Electric Field-Induced Molecular Structural Evolution and Electronic Response of BITE-101: A Multiscale Investigation from Molecules to Crystals, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj01996f/

21648 P. Divya, A. Amala Jeya Ranchani, Hijaz Ahmad, et al., Structural and electrochemical investigation of benzimidazole picolinic acid derivatives for sustainable energy storage applications, Sci. Rep., 15, 20483 (2025) https://www.nature.com/articles/s41598-025-01503-3

21649 R. O. Kareem, O. A. Hamad, The potential corrosion inhibition properties of acetyl benzoic acid derivatives with substituted alkali metals (Na, K, Li): DFT approach, Condensed Matter and Interphases, 27, 226 (2025) https://doi.org/10.17308/kcmf.2025.27/12811 (Multiwfn was not properly cited!)

21650 Sumaiya Tabassum, A. Aathif Basha, Santhosh Govindaraju, Attar Kubai, Green Synthesis, Characterization, and Therapeutic Potential of 2-(Thiophen-2-ylmethylene)malononitrile: Insights into Molecular Interactions with Cyclooxygenase-2 (COX-2), J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025018563

21651 Yinuo Yao, Xinyi Wu, Jian Zhao, et al., Two designed haptens for fluorene: Synthesis, crystal structure, Hirshfeld surface, quantum chemical studies, and potential for conjugation with carrier proteins, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025018599

21652 Jun Yang, Xinran Zhao, Jinyang Peng, et al., Redox-enhanced ladder-type organic electrode enabling high-rate aqueous ammonium-ion batteries, J. Coll. Interf. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021979725017308 (Multiwfn was not properly cited!)

21653 Xiaohong Zhao, Jiantao Tong, Sai Bai, Jin Qian, Dual-metal-catalyzed Fenton-like reaction on CdxZn1-xS @biochar: Mechanistic insights into sulfide-metal interactions for water purification, Appl. Catal. B, 379, 125654 (2025) https://www.sciencedirect.com/science/article/abs/pii/S092633732500637X (Multiwfn was not properly cited!)

21654 Thanh-Nam Huynh, Nguyen Thi Minh Nguyet, Bui Duc Ai, Nguyen Tien Trung, Tetrel, nonconventional hydrogen bonds, and noticeable role of dispersion in complexes of fluoroform and carbon dichalcogenides, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp01508a/

21655 Amanullah, Fazal Ur Rehman, Ume Aiman, et al., Synthesis of new nicotintaldehyde derivatives via Pd(0) catalyzed suzuki coupling with structural characterization and co-combined computational-experimental evaluation against oral pathogens, Sci. Rep., 15, 22205 (2025) https://www.nature.com/articles/s41598-025-05156-0 (Multiwfn was not properly cited!)

21656 Lu Zhang, Yang Li, Xinru Zhang, et al., Rational tailoring of electron-donating arms toward promising thia[5]helicene-based hole-transporters for stable and efficient perovskite solar cells, Solar Energy, 299, 113752 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0038092X25005158

21657 Zeyang Ding, Rufan Mo, Zonghang Liu, et al., Photo-induced hydrous organic aggregates for photoactivatable luminescence, Nat. Commun. (2025) https://www.nature.com/articles/s41467-025-60766-6

21658 Sinan Zhang, Zejian Wang, Sheng Huang, et al., Synergistic multi-enzyme system of Sphingobacterium sp. for enhanced penicillin G degradation: Pathways, proteomics, and binding dynamics analysis, Int. J. Biol. Macromol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141813025062853 (Multiwfn was not properly cited!)

21659 Libo Wang, Fei Lin, Junwei Liu, et al., Revealing a new target: Celastrol alleviates pulmonary fibrosis by inhibiting PCAF, Bioorg. Chem., 163, 108722 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0045206825006029 (Multiwfn was not properly cited!)

21660 Lin Sun, Wenwen Feng, Yuncong Liu, et al., Elastic and ultra stable ionic conductors for long-life-time soft robots working at extreme environments, Nat. Commun., 16, 6004 (2025) https://www.nature.com/articles/s41467-025-61217-y

21661 Wei Cao, Guanbin Gao, Zehui Yao, et al., Effect of Sulfhydryl and Nonsulfhydryl Amino Acids on Chiral Optical Properties of CdS Quantum Dots, J. Phys. Chem. C (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5c03385

21662 Maliheh Khorramaki, Mehrdad Pourayoubi, Vahidreza Darugar, et al., Competition among weak C–H⋯O/S/H interactions in the crystal structure of {(C2H5O)2P(S)}2N2C4H8 bis(thiophosphoramide): experimental/computational studies, RSC Adv., 15, 22671 (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ra/d5ra01306b

21663 Jabir Hussain, Riaz Hussain, Ajaz Hussain, et al., Enhanced nonlinear optical response of alkaline earthides based on transition metals as a source of excess electrons in the presence of horizontally oriented external electric field, Struct. Chem. (2025) https://doi.org/10.1007/s11224-025-02547-x

21664 Zijie Tang, Pengjie Wang, Yuhao Song, et al., High-Efficiency Corrosion Inhibition of Benzene Ring-Containing Imidazoline Derivatives in Acidic Environments: Role of Benzene Ring Number and π-Electron Effects, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5c02092

21665 Najet Salah, Najla Karâa, Besma Hamdi, et al., Synthesis, spectroscopic, optic, dielectric and DFT studies of the new coordinate chlorocuprate complex with fluoro monodentate ligands, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025018150

21666 Chou-Yi Hsu, Ehab Yassen Theab, Shaxnoza Saydaxmetov, et al., Using DFT to explore the sensitivity of pure and vacancy-defected BC6N monolayer ‎towards formaldehyde gas, Coll. Surf. A, 725, 137608 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725015110

21667 Uday Abdul-Reda Hussein, Usama S. Altimari, Fadhil M. Abid, et al., Electronic and Structural Elucidation of ZnO-ZnS–Aniline Nanocomposite Interactions via DFT and Microscopy Techniques, J. Nanostruct., 15, 1025 (2025) https://jns.kashanu.ac.ir/article_114924.html

21668 Daniella B. de Miranda, Henrique C. Silva Junior, Glaucio B. Ferreira, QTAIM topological analyses of zinc(II), cadmium(II), and mercury(II) xanthate complexes, J. Mol. Model., 31, 202 (2025) https://link.springer.com/article/10.1007/s00894-025-06422-8

21669 K. P. Lisha, Natarajan Elangovan, K. P. Manoj, et al., Synthesis, Fluorescence Properties, in Vitro Anticancer Activity, inter-intramolecular Hydrogen Bonding and Molecular Docking Studies on (E)-2-((2-nitrobenzylidene) amino)phenol, J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04419-3

21670 Chun Cao, Xinyu Li, Yuhan Chen, Jianting Liu, Understanding N-site substituents effect on corrosion inhibition performance of benzotriazoles derivatives in copper chemical mechanical planarization: Theoretical and experimental analysis, Mater. Today Chem., 47, 102850 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468519425003404 (Multiwfn was not properly cited!)

21671 Yi Li, Bin Liu, Siqi Wang, et al., Rational screening of butane isomers separation materials by coupling machine learning with thermodynamic mechanisms, Chem. Eng. Sci., 317, 122125 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925009480

21672 Xiaoqi Zhao, Shaodi Zhang, Mingchang Zhang, et al., A novel strategy to heal cracked wood, Chem. Eng. J., 519, 165438 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725062746

21673 Qiu Hongxin, Wu Bozeng, Sun Xiaohao, et al., Influence of cassiterite surface properties and reagent electronic features on cassiterite floatability, Coll. Surf. A, 725, 137607 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725015109

21674 Sergey V. Kartashov, Robert R. Fayzullin, Chemical structure and its evolution in terms of the superimposed electrostatic, exchange, and total static force fields, and the role of the electronic forces in atomic charge redistribution, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02527-1

21675 Firas A. Nawar, Bahjat A. Saeed, Poul Erik Hansen, et al., Synthesis of Enaminothiones and Computational Investigation of Intramolecular Hydrogen Bonding Strength and Substituent Effects Using DFT, QTAIM, and NCI., Sumer J. Pure Sci., 4, 78 (2025) https://journals.sujps.com/index.php/sj/article/download/308/89

21676 Zeynep Mine Şenol, Selçuk Şimşek, Yasmine Fernine, Synthesis and characterization of hydrogel-kaolin intercalation composite material and investigation of its use in Allura red adsorption: experimental and theoretical approaches, Polym. Bull. (2025) https://link.springer.com/article/10.1007/s00289-025-05892-3

21677 A. Jumabaev, B. Khudaykulov, S.-J. Koyambo-Konzapa, et al., Exploring Noncovalent Interactions of Thiophene-2-Car¬boxylic Acid in Ethanol Via Vibrational Spectroscopy and DFT Calculations, Urk. J. Phys., 70, 391 (2025) https://doi.org/10.15407/ujpe70.6.391

21678 G. Nurmurodova, I. Doroshenko, G. Murodov, U. Khujamov, New FTIR and DFT Study of (CH3)2CO ··· HCl Hydrogen-Bonded Complex, Urk. J. Phys., 70, 381 (2025) https://doi.org/10.15407/ujpe70.6.381

21679 Lei Chen, Yun Wang, Haiyang Shao, et al., A comparison of the degradation of benzothiazole in the UV/H2O2 and UV/K2s2o8 systems: degradation processes and degradation mechanisms, Environ. Technol. (2025) https://www.tandfonline.com/doi/abs/10.1080/09593330.2025.2519961

21680 Wenwen Zhang, Tai-Ping Zhou, Wenjing Zou, et al., Formation of β-cyclodextrin inclusion complexes with a series of structurally related parabens: Preparation, physicochemical characterization and antifungal properties, Carbohyd. Polym. Technol. Appl., 11, 100924 (2025) https://www.sciencedirect.com/science/article/pii/S2666893925002658

21681 Xiaoyi Gao, Bin Xu, Wufeng Jiang, et al., Phase separation prediction modeling and structure-activity relationship of CO2 capture by biphasic amine absorbents based on phase separation load, Chem. Eng. J., 519, 165311 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725061479

21682 Jiahe Fan, Yao Mu, Shuairen Qian, et al., Investigation of solvent effect on the synthesis of N-vinylpyrrolidone from acetylene: experimental studies and mechanistic insights, Chem. Eng. J., 317, 122123 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925009467

21683 Edna da Silva Machado, Nailton Martins Rodrigues, Beatriz Costa Arnold, Graphene oxide quantum dots as potential sensor for hazardous gases: A DFT investigation, Mater. Today Commun., 47, 113207 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2352492825017192

21684 Jingcheng Sang, Yuuichi Orimoto, Yuriko Aoki, Theoretical Analysis of Norrish Reaction Mechanism in Aliphatic Polyamide, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp01436k/

21685 Xiuan Peng, Yunxiang Lu, Zhijian Xu, Modulating chalcogen bonding [Ch-N]2 squares through metal coordination: Crystallographic search and theoretical study, Chem. Phys. Lett., 878, 142263 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009261425004038

21686 Chou-Yi Hsu, Ali B.M. Ali, Zainab Jamal Hamooda, et al., Computational exploration of transition metal mononitrides (MN: HfN, NbN, TaN, VN, and ZrN) anchored fullerenes (MN@C60) as electrocatalysts for hydrogen evolution reaction, Int. J. Hyd. Energy, 150, 150023 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0360319925030071

21687 Sidra Manzoor, Sajjad Ali, Rasheed Ahmad Khera, et al., Cutting-edge DFT-driven design of end-capped acceptor-modified hole transporters: Unraveling next-generation optoelectronic properties for high-performance perovskite photovoltaics, Comput. Theor. Chem., 1251, 115347 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2500283X

21688 Siyi Hu, Wenze Zhang, Zhigang Ni, et al., NIR-II PTT and PA agents achieved by engineering D-A-D structure based on aza-BODIPY for tumor treatment, Chin. Chem. Lett. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1001841725007053

21689 Huajie Qiu, Qinghai Long, Yutao Bai, et al., An ionic liquid phase change absorbent capable of low-temperature regeneration: Investigation of phase change and regeneration mechanism, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725062242

21690 C. Raksha, N. Ansiya, Jayasree Elambalassery, Akhil Sivan, Experimental and theoretical insights into the stability and reactivity of Isatin-derived Schiff bases, Next Mater., 8, 100878 (2025) https://www.sciencedirect.com/science/article/pii/S294982282500396X

21691 Deqing Zhao, Jingpeng He, Yaling Zhao, et al., Efficient and Protective Upgrading of Uncondensed Lignin Extraction with High Yield and High Purity: Mechanistic Insights into Lewis Acid Catalysis Coupled with PEG Stabilization, Biomacromolecules (2025) https://pubs.acs.org/doi/abs/10.1021/acs.biomac.5c00737 (Multiwfn was not properly cited!)

21692 R. Godwini, J. Clemy Monicka, S. Grace Victoria, Spectral elucidation, topology analyses and molecular docking of tolylfluanid: a density functional theory perspective, Spectrosc. Lett. (2025) https://www.tandfonline.com/doi/abs/10.1080/00387010.2025.2520303

21693 Kai Wang, Mengmeng Qin, Can Chen, et al., Metal organic frameworks with surface-grafted azobenzene for energy storage, Sci. China Mater. (2025) https://link.springer.com/article/10.1007/s40843-025-3396-4

21694 Lei Yang, Jinglei Xing, Xingzhong Fang, Guofei Chen, Transparent polyamide-imides containing fluorene groups with high glass transition temperature and good dimensional stability, Mater. Today Commun., 47, 113215 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2352492825017271

21695 Anton S. Pozdeev, Hyun Wook Choi, Wei-Jia Chen, et al., Structural Evolution of Boron Clusters upon Copper Doping in CuBx– (x = 4–6), J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c02881

21696 Zikai Shen, Xiong Liu, Jiafang Guo, et al., Tunable Fluorinated Polyether-Based Solid Electrolytes, Macromolecules (2025) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.4c03069

21697 Yuxiao Mu, Yanping Ding, Linli Tan, et al., Efficient activating peracetic acid by copper-aluminum composites to degrade sulfathiazole: The critical role of Cu(III) species, J. Environ. Chem. Eng., 13, 117787 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2213343725024832

21698 Azhu Wang, Xianwei Zhao, Kaixun Liu, et al., Constructing a Supramolecular Photosensitizer to Enhance Solid-State Emission and Promote Fabrication Volume Grating, Adv. Mater. Technol. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/admt.202500609

21699 Yuelin Wang, Jinping Guo, Jiaqi Guo, et al., Covalent Engineering of Polyamide-6/COFs-2DPA Composites for High-Strength Room-Temperature Phosphorescence and Dual-Mode Applications, ACS Appl. Polym. Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsapm.5c01526

21700 Xinlei Chen, Guanjun Wang, Xiaoqing Zeng, et al., π–π Stacking and Structural Configurations in Aromatic Thiophene and Fluorobenzene Dimers Revealed by Rotational Spectroscopy, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c02401

21701 Yan Yu, Zhihao Chen, Jialong Shen, et al., Achieving over 200 Wh kg-1 Sodium-Ion Pouch Cell by Quantitative Engineering of Hard Carbon Pores, ResearchSquare (2025) https://www.researchsquare.com/article/rs-6761243/v1 (Multiwfn was not properly cited!)

21702 Zhe Zheng, Hanyu Lv, Ruina Liu, et al., Internal Cavity versus External Cavity: A Theoretical Study of Molecular Recognition of Biphenarene, J. Phys. Chem. A, 129, 5799 (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c02267

21703 Hepeng Zhang, Liming Liao, Yun Gao, et al., A sustainable strategy for efficient recovery of low-concentration lithium with natural fatty acid extraction-precipitation, Chem. Eng. J., 519, 165251 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725060875

21704 Remi Nkeih Tamighang, Stanley Numbonui Tasheh, Nyiang Kennet Nkungli, et al., Assessing B12N12 and Al12N12 nanocages as potential vehicles for 1-(phthalazin-1(2H)-one)[(pyridin-2-yl)ethylidene]hydrazine, against onchocerciasis: a DFT study, Nanoscale Adv. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/na/d5na00360a

21705 Houru Chen, Rui Liu, Jiayi Lin, et al., Tuning fluorination of trimethyl phosphate for Li-Ion/Li-Metal batteries: A combined density functional theory and molecular dynamics study, Surf. Interf., 72, 107045 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468023025012994

21706 Yingying Zhang, Min Yang, Wenbo Cui, et al., Alleviating moxifloxacin-induced biological inhibition in ethanol and Cl− coexisted wastewater: Why UV/H2O2 is better than Fenton, Chem. Eng. J., 519, 165370 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725062060 (Multiwfn was not properly cited!)

21707 Xueli Cheng, Yanyun Zhao, Yinfeng Han, et al., Energetics and decomposition mechanisms of a novel four-membered FP(μ-N)2S: A theoretical explanation, Chem. Phys. Lett., 878, 142259 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009261425003999

21708 Xu Sun, Mengchen Luo, Xinyu Xie, et al., Thienothiadiazole-based NIR-II D-A-D dye for fluorescence and photoacoustic imaging-navigated photothermal therapy, Chin. Chem. Lett. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1001841725006928

21709 Sourav Ranjan Ghosh, Sasthi Charan Halder, Suranjana Mitra, et al., Evolution of aromaticity in B3n (n = 2+, 1+, 0, 1-, 2-, 3-) clusters upon electron injection and abstraction: A comprehensive analysis using ELF, NICS, ring current maps and AdNDP, Comput. Theor. Chem., 1251, 115349 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002853

21710 Ghada H. Elsayed, Asmaa M Fahim, Synthesis, Theoretical Investigation, and Anti-proliferative Assessment of Novel Fused Heterocyclic Cellulosic Derivatives in Colorectal Caco-2 Cells via Suppressing the IL6/STAT3 Pathway, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025017181

21711 Rong Yang, Chao Yang, Bo Xu, et al., The Roles of Organic Spacer Molecular Structures in Modulating Crystallization Toward High-Performance Quasi-2D Perovskite Solar Cells, Solar RRL (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/solr.202500349

21712 Qing Zhao, Lei Zhou, Guangli Xiu, Organic-copper coordination drives the formation of Cu(III) intermediates: a novel pathway for peroxymonosulfate activation and quinolone antibiotics degradation, Res. Chem. Intermed. (2025) https://link.springer.com/article/10.1007/s11164-025-05659-5

21713 Tian-Tian Sun, Yang Gao, Chong Chen, et al., μ-Disulfido ruthenium(III) complexes with [(Me3tacn)Ru] units stabilized by dialkyl-1,1′-dithiophosphate ligands (Me3tacn = 1,4,7-trimethyl-1,4,7-triazacyclononane), J. Mol. Struct., 1345, 143109 (2025) https://www.sciencedirect.com/science/article/abs/pii/S002228602501782X

21714 Lili Wang, Weiying Xu, Zhenghe Xu, et al., Controlling nucleophilic emerging organic contaminants using an inorganic oxidizing coagulant based on the oxidation-induced coagulation mechanisms, Chem. Eng. J., 519, 165357 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725061935 (Multiwfn was not properly cited!)

21715 Jin Zhao, Shiqi Zhao, Yining Wang, et al., Effect of combined ultra-high pressure gallic acid cochromism on the stability of Aronia melanocarpa anthocyanins in juice systems, Food Chem. X, 29, 102701 (2025) https://www.sciencedirect.com/science/article/pii/S2590157525005486

21716 DeHui Zhou, YanFei Hu, Qian Wang, et al., Probing the structural evolution and electronic characteristics of boron clusters doped with two tantalum: A DFT study of Ta2Bn− (n = 10–20) clusters, Comput. Theor. Chem., 1251, 115343 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002798

21717 Hussein A. K. Kyhoiesh, Azal S. Waheeb, Karrar H. Salem, et al., Theoretical Design of Asymmetrical 5,10-Diphenyl-5,10-Dihydrophenazine Donor–π–Acceptor Chromophores for Photovoltaic Applications, Energy Technol. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/ente.202500560

21718 Jian Xu, Qidi Hu, Jia Cheng, et al., Ethylaluminum Sesquichloride-Mediated Hydro-Alkyl Addition: A New Pathway for Producing Polyalphaolefins from Metallocene-Catalyzed High-Carbon α-Olefin Dimer and Chlorinated Alkanes, ACS Sustainable Chem. Eng. (2025) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.5c04011

21719 Taofen Wu, Yong Deng, Fuzhong Wu, et al., Flexible phase change film with excellent thermal storage and mechanical properties: construction, structure and performance enhancement mechanism, Appl. Thermal Eng., 278, 127306 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1359431125018988

21720 Zhiyong Cui, Yueming Wang, Tianxing Zhou, et al., Umami_IP: An integrated model and explanatory analysis for quantitative prediction of Umami recognition threshold, Food Chem., 491, 145288 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625025397 (Multiwfn was not properly cited!)

21721 Haisong Zhao, Jinyang Zhao, Lei Hua, et al., Constructing Cation-π Interactions within Thermally Activated Delayed Fluorescence Polysiloxanes for High-Efficiency Non-Doped and Flexible OLEDs, Small (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202503089

21722 Jingni Guo, Yu Wang, Wei Peng, et al., Reaction between Strontium and steam in the primary circuit of HTR-PM: A theoretical investigation, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/nj/d5nj02144h

21723 Kana Kobayashi, Takuya Kuwabara, Effects of Countercations in Dianionic Dibenzosilepinyl Salts on the Structure and Hyperconjugative Antiaromaticity, Organometallics (2025) https://pubs.acs.org/doi/abs/10.1021/acs.organomet.5c00149

21724 Zefan Duan, Fuyang Huo, Bujia Liu, et al., Molecular engineering of sterically-isolated spherical chromophores for high-performance second order nonlinear optical polymers, Dyes Pigments, 242, 112988 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0143720825003584 (Multiwfn was not properly cited!)

21725 Jin-Fa Chen, Xu-Xu Jia, Yu-Xi Yuan, et al., Triarylboron-Doped Polymer Matrix Ultralong Room-Temperature Phosphorescent Materials for Advanced Multidimensional Information Encryption, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c01025 (Multiwfn was not properly cited!)

21726 Md. Minhazul Abedin, Md. Abdul Aziz, Tarun Kumar Pal, et al., Integrated experimental and computational investigation of a new single-crystal Schiff base: Antioxidant, topological and molecular docking assessment, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025018782

21727 Nika Bekri, Wendimagegn Mammo, Newayemedhin A. Tegegne, Structure–Property Relationship of Thiophene-Isoindigo Co-Oligomers: A First-Principles Study, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.5c02238

21728 Huinan Che, Jian Wang, Xuanchen Wang, et al., A novel solar-driven self-Fenton reaction system with spatially separated H2O2 generation and activation sites for efficient degradation of refractory pollutants, Appl. Catal. B, 379, 125658 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0926337325006411 (Multiwfn was not properly cited!)

21729 Hongbing Shi, Xuan Li, Junxian Chen, Shengping Yu, DFT study of carbon monoxide adsorption on metal (Pt, Ni, Rh)-decorated single-walled carbon nanotubes, Comput. Cond. Matter (2025) https://www.sciencedirect.com/science/article/abs/pii/S235221432500084X

21730 Mohammad Shaheer, Naveen Garg, Ana Aftab, et al., Comprehensive theoretical and experimental analyses of 5-Bromo-2-Hydroxybenzaldehyde: insights into molecular stability and drug design, BMC Chem., 19, 197 (2025) https://bmcchem.biomedcentral.com/articles/10.1186/s13065-025-01562-7

21731 Haoxiang Chen, Qiwei Yang, Minghao Li, et al., Polyphenol-Based Self-Assembled Nanoparticles Treating Uveitis by Inflammation-Oxidative Stress Suppression, Mater. Today Bio (2025) https://www.sciencedirect.com/science/article/pii/S2590006425006222 (Multiwfn was not properly cited!)

21732 Poonam Parkar, Ajay Chaudhari, Metal-decorated BCN nanocages for efficient hydrogen storage: A computational analysis, Int. J. Hyd. Energy, 153, 150244 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0360319925032422

21733 Ali Zamani, Ali Khelef, Pinank Patel, et al., Computational insights into B12N12 nanocage as a promising carrier for mesalazine delivery: a DFT study, Comput. Biol. Chem., 119, 108585 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1476927125002464 (Multiwfn was not properly cited!)

21734 Tianjiao Fan, Cheng Qu, Lian Duan, Yuewei Zhang, Narrowband deep-blue emission from a BN-embedded cyclophane: synthesis, characterization, and OLED application Open Access, Nat. Sci. Rev., nwaf250 (2025) https://doi.org/10.1093/nsr/nwaf250

21735 Chen Zheng, Shuang Li, Wenhui Fang, et al., Exploring the solvent regulated electron status properties of astaxanthin by Raman spectroscopy and DFT simulation, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525009424

21736 Jichen Lv, Shengnan Wang, Danyu Xie, et al., Novel phenanthrooxazole acceptor affording an efficient ultraviolet emitter and OLED with minimal roll-off via constitutional isomerization, Dyes Pigments, 242, 113005 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0143720825003754

21737 Noah Deveaux, Danillo Valverde, Pierre Beaujean, et al., Quantum chemical investigation of a multistate multifunctional molecular switch triggered by two-photon absorption, Theor. Chem. Acc., 144, 62 (2025) https://link.springer.com/article/10.1007/s00214-025-03214-4

21738 Chenchen Xiong, Ping Wang, Yao Ma, et al., Stabilizing the excited states of organic phosphorescent photosensitizers via self-assembly for CO2 photoreduction, Nat. Commun., 16, 6140 (2025) https://www.nature.com/articles/s41467-025-61451-4

21739 Anton S. Pozdeev, Ivan A. Popov, Geometric and Electronic Structure Evolution of Gallium Hydrides: Group 13 Perspective, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c03565

21740 Zijian Han, Jintian Li, Qingyi Liao, et al., Hydrogen Bond-Induced Binding between Organofluorine and Protein via Fluorine Atoms: A Database Survey and Quantum Chemistry Calculation Study, J. Med. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.5c01043

21741 Nilesh Bhusari, Abhay Bagul, Vipin Kumar Mishra, et al., Sustainable synthesis of Schiff base derivatives via an ionic liquid and a microwave-assisted approach: structural, biological, and computational evaluation, RSC Adv., 15, 22764 (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ra/d5ra02622a (Multiwfn was not properly cited!)

21742 Roberta F. Nunes, Julio C. O. Ribeiro, Valter H. Carvalho-Silva, et al., UVC/Sulfite coupled to persulfate for removing chlorinated compounds under oxic conditions: effects of process variables, transformation products and toxicity, Environ. Technol. (2025) https://www.tandfonline.com/doi/full/10.1080/09593330.2025.2524211 (Multiwfn was not properly cited!)

21743 Xiaosong Luo, Qibin Li, Wenxin Kong, Upcycling waste polyethylene terephthalate obtain high value-added 1,4-cyclohexanedimethanol via hydrolysis, alcoholysis, ammonolysis, and hydrogenation reactions using quantum chemistry methods, Chem. Eng. J., 519, 165596 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725064332

21744 Kang Hongguang, Hu Xianwei, Meng Qingling, Evaluation of Na3AlF6-LiF-Al2S3 Molten Salts by Raman Spectroscopy and Quantum Chemical Calculations, J. Sust. Metal. (2025) https://link.springer.com/article/10.1007/s40831-025-01176-2

21745 Özlem Gündoğdu Aytaç, Abdurrahman Atalay, Ebrar Nur Özkan, Sertan Aytaç, Piperazine-thiophene hybrid as a promising SGLT2 inhibitor: insights from DFT and molecular docking studies, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02555-x (Multiwfn was not properly cited!)

21746 Bin Han, Yongjin Peng, Yuling Liu, Two photon fluorescent detection mechanism of the nitric oxide within lysosomes: Theoretical investigation, Chem. Phys. Lett., 876, 142275 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009261425004154

21747 Atthar Luqman Ivansyah, Riska Cindi Yustiarini, Jamal Abdul Nasir, Tety Sudiarti, Density Functional Theory Investigation of NO2 Gas Adsorption Properties on X12Y12 Nanocages (X= B, In and Y = As, P), J. Kartika Kimia, 8, 129 (2025) https://doi.org/10.26874/jkk.v8i1.935

21748 Haoyu Meng, Bin Jiang, Jiahao Yang, et al., High-efficiency and low-energy-consumption CO2 capture through phase transition optimization via proton-lock mechanism, Chem. Eng. J., 519, 165658 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725064964

21749 Kehan Qian, Yong Wang, Old dog, new tricks: DFT insights into the hydrolysis of NH3BH3 by Hoveyda-Grubbs catalysts, Mol. Catal., 584, 115328 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468823125005164

21750 Q.H. Zhang, T.T. Zhang, G.A. Zhang, et al., Synergistic mixture of Mori Cortex extract with KI as an eco-friendly compound corrosion inhibitor for carbon steel in acidic medium, Coll. Surf. A (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725015730

21751 Elizaveta V. Panova, Julia K. Voronina, Rosa M. Gomila, et al., A nickel(II) trinuclear heteroleptic coordination compound derived from nickel acetate and a mixture of salicylaldehyde and cyclohexylamine, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/pii/S0022286025018927

21752 Rongde Sun, Jiaxin Tang, Chengren Li, et al., The interactions between imidazolyl ionic liquids and electrolyte additives in Lithium metal batteries: a theoretical study, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225012383 (Multiwfn was not properly cited!)

21753 Maha Abdelileh, Manel Ben Ticha, Nizar Meksi, Hatem Dhaouadi, Applying Density Functional Theory to Predict the Reduction Potential in the Indigo Dyeing Process, Chemical Industry and Chemical Engineering Quarterly (2025) https://doiserbia.nb.rs/img/doi/1451-9372/2025%20OnLine-First/1451-93722500020A.pdf

21754 Muntadar A.H. Al-Yassiri, Marija Baranac-Stojanović, Coronene and BN isosters of coronene: Revealing the electron density distribution using magnetic shielding maps, Comput. Theor. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25003056

21755 Qianyun Tan, Gege Zhang, Xiaoyu Xu, et al., Stimuli-responsive composite coating based on dynamic metal-ligand interactions for sustainable marine antifouling, Sust. Mater. Technol., 45, e01521 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2214993725002891

21756 Gao-Peng Li, Jia-Ling, WenLiu Yang, et al., Modulating Local Electron Density in NDI-Based CPs to Accelerate Photoinduced Electron Transfer for Ultrafast Violet Light Detection, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c02234 (Multiwfn was not properly cited!)

21757 Г. НУРМУРОДОВА, I. ДОРОШЕНКО, Г. МУРОДОВ, У. ХУДЖАМОВ, ДОСЛIДЖЕННЯ ВОДНЕВО-ЗВ’ЯЗАНОГО КОМПЛЕКСУ (CH3)2CO–HCl МЕТОДАМИ FTIR СПЕКТРОСКОПIЇ ТА DFT, Укр. фiз. журн. (2025) https://ujp.bitp.kiev.ua/index.php/upl/article/download/2023602/3310

21758 Shi-Jie Ge, Yue-Jian Yang, Rui-Hong Liu, et al., A new fully bridged spirophenylacridine derivative: synthesis and characterization, Org. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qo/d5qo00698h/

21759 Jiayu Zhang, Jianlin Sun, Erchao Meng, et al., Reaction mechanism of methanol on 4H-SiC substrate surface: a density functional theory study, Chem. Phys. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0301010425002502

21760 Anhar A. Oda, Alaa A. Al-Jobory, Sameer Nawaf, et al., Electrode variability and its impact on the characteristics of M@C80 molecular junctions (M = P, S, As, Se), Mater. Sci. Semicond., 199, 109822 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1369800125005591

21761 Jing Liao, Xingyue Zhao, Yuhang Zhou, Jiamin Zhang, Wet ball-milling fabricated deacetylated chitin nanofibers for meat saltiness enhancement, Food Hydrocoll., 170, 111729 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0268005X25006897

21762 Hanwen Yan, Xiaoyan Zheng, Yuan Tian, et al., Machine learning-guided identification of critical descriptors of hydration-driven structural transitions in ionic liquids, Chem. Eng. Sci., 318, 122183 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925010048

21763 Yuting Wan, Hang Luo, Zhongna Yan, et al., Decoupling thermal stability and insulation in dielectric polymers via donor-acceptor rearrangement, Nat. Commun., 16, 6242 (2025) https://www.nature.com/articles/s41467-025-61539-x

21764 Xiaorui Fan, Theoretical Studies on the Interaction between 2-Aminobenzothiazole and Water, Russ. J. Phys. Chem., 99, 1566 (2025) https://link.springer.com/article/10.1134/S0036024425700943

21765 Yanrong Jiang, Wenjin Cao, Xiao-Fei Gao, et al., From Electronic Structure to Ion Transport: Photoelectron Spectroscopy and Molecular Dynamics Simulations Reveal the Role of Anions in Lithium Battery Electrolytes, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c03415

21766 Zhihui Gu, Mengjie Bo, Zikai Gao, et al., Regioisomerism effects on the thermal decomposition mechanism of fused triazole-based high-nitrogen compounds: a DFT study, J. Mol. Model., 31, 204 (2025) https://link.springer.com/article/10.1007/s00894-025-06427-3

21767 F. Mollaamin, M. Monajjemi, Divulge of Hydrogen Energy Storage by Manganese Doped Nitrogen Nanocomposites of Aluminum, Gallium or Indium Nitrides: A First-Principles Study, Russ. J. Phys. Chem. B, 19, 319 (2025) https://link.springer.com/article/10.1134/S199079312570006X (Multiwfn was not properly cited!)

21768 Jawher Makhlouf, Atazaz Ahsin, Chaima Ayari, et al., Insights into the molecular, optical, thermal, and spectroscopic properties of a novel copper(II) oxalate–organic ligand complex: an experimental and computational perspective, Spectrochim. Acta A, 344, 126671 (2026) https://www.sciencedirect.com/science/article/abs/pii/S1386142525009783

21769 Feride Akman, Study of intermolecular interactions of cellobiose using DFT, RDG-NCI, AIM, IRI, IGM, van der Waals potential, and Becke–Hirshfeld analysis, J. Mater. Res. (2025) https://link.springer.com/article/10.1557/s43578-025-01645-0

21770 Bo Wang, Jun Chen, Qiang Liu, et al., Preparation, characterization, transformation and molecular simulation of trans-hexanitrostilbene and cis-hexanitrostilbene, J. Mol. Struct., 1346, 143261 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025019313

21771 M. T. Jam, R. Ghiasi, S. Baniyaghoob, Density Functional Theory Exploring of Substitution and Isotopic Effects on the Adsorption of Pyridine on Mg4O4 Cluster, Russ. J. Phys. Chem. B, 19, 271 (2025) https://link.springer.com/article/10.1134/S1990793125700010

21772 F. Mollaamin, M. Monajjemi, Unraveling Hetero-Clusters of Indium Gallium Nitride and Its Alloys for Solar Cells Development: Structural and Characterization Study of Nitride-Based Semiconductors Using DFT Framework, Russ. J. Phys. Chem. B, 19, 480 (2025) https://link.springer.com/article/10.1134/S1990793125700174 (Multiwfn was not properly cited!)

21773 Jin-Chang Guo, Ya-Xuan Cheng, Lixia Bai, Zn3BSi5+: a two-layer molecular rotor with a planar pentacoordinate boron, Chem. Commun. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cc/d5cc03231h/

21774 Jiayu Zhang, Zhicheng Xing, Jianqiao Xu, et al., Photodegradation of octachlorodibenzo-p-dioxin (OCDD) on suspended particles from pearl river: Kinetics and transformation mechanism, J. Hazard. Mater., 496, 139120 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425020369

21775 Sania Ismaee, Shamsa Bibi, Saba Jamil, Muhammad Yaseen, Improving Small-Molecules Based OSCs Performance Through Molecular Optimization: A Computational DFT Analysis, J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04446-0

21776 S. Mohamed Ibrahim Sulaiman Sait, R. Raj Muhamed, R. Rajesh, et al., Frequency-Dependent First- and Second-Order Hyperpolarizability Response and Chemical Reactivity Analyses of N-(Benzyloxycarbonyloxy) Succinimide: Experimental and Theoretical Investigations, Brazil. J. Phys., 55, 210 (2025) https://link.springer.pubapi.xyz/article/10.1007/s13538-025-01827-5

21777 Laleh Khorshidi, Davood Farmanzadeh, Sima Esmailpour, Investigating variability in PLGA monomers: A comparative study of electronic properties and their role in drug delivery systems, J. Nano Simulat., 1, 1 (2025) https://doi.org/10.22128/jons.2025.964.1001

21778 Y.A. Ramadhon, D. Wahyuningrum, A.L. Ivansyah, et al., Quantum chemical investigation of pillar[6]ARENE complexation with risperidone in aqueous solution for targeted drug delivery applications, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225012838

21779 Xufeng Ji, Nan Chen, Jinlian Yuan, et al., Linkage site regulation on photocatalytic hydrogen evolution performance of naphthalene-based conjugated polymers, Chem. Eng. J., 520, 165556 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725063922 (Multiwfn was not properly cited!)

21780 Yingru Cheng, Teng-Fei Lu, Yan Cui, et al., Synergistic optoelectronic tuning of Ru-based dyes through aromatic heterocycle-cyanoacrylic anchoring group: A DFT/TD-DFT strategy for high-performance DSSCs, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02552-0 (Multiwfn was not properly cited!)

21781 Ming Yi, Hongwei Long, Wanru Wang, Kewen Tang, Paired coordination strategy for targeted recovery of Au(III) and Pd(II) from dilute hydrochloric acid leaching solutions, Sep. Purif. Technol., 377, 134242 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625028394

21782 Tao Zhou, Lixin Tian, Shiqi Xu, et al., Regulating phenoxyl radical-mediated advanced oxidation processes via CuO-CeO2 heterostructure engineering for sustainable water purification, J. Hazard. Mater. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425021120

21783 Lulu Song, Long Chen, Junfen Sun, et al., MOF-Supported Diimine Nickel Catalyst for Highly Active and Selective Ethylene Dimerization, ACS Catal., 15, 12590 (2025) https://pubs.acs.org/doi/abs/10.1021/acscatal.5c02390

21784 Jiuke Chen, Sandro Lehner, Sin Yong Teng, et al., Thermal Decomposition Mechanisms of Phosphorus Flame Retardants: A combined theoretical and experimental approach, Polym. Degrad. Stab. (2025) https://www.sciencedirect.com/science/article/pii/S0141391025003726

21785 Miao Yan, Ming-Xia Han, Li-Li Chen, et al., The perfectly triangular B7L3− clusters (L = P/As) with the triple aromaticity, Inorg. Chem. Commun. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1387700325011128

21786 Md Nur Hasan, Shibashis Halder, Amit Das, et al., Synthesis and Computational Elucidation of a New Dipicolinato-Vanadium(V) Complex: Crystal Structure, Hirsfeld Surface, FMO, MEP, and NCI Studies, Russ. J. Inorg. Chem. (2025) https://link.springer.com/article/10.1134/S0036023625601424

21787 Zhen Lin, Ruyu Cao, Fan Nie, et al., Multifunctional nano-metal chelate for orchestrated chemo-chemodynamic-immunotherapy: Iron(III)-bridged natural bioactive molecule conjugates for enhanced cancer therapy, Mater. Today Chem., 47, 102863 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468519425003532

21788 Chuntao Yang, Kaiyong Feng, Jiangchang Chen, et al., A Cu-based electronically conducting metal–organic framework with π–d conjugation for cathode and anode modification in aqueous zinc-ion batteries, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725066951

21789 Wenqi Rui, Yuxiang Liang, Jingjian He, et al., Mechanism of steric hindrance reduction in improving tribological performance of methylphosphonate as a lubricant additive on steel-steel contact surfaces, Wear, 580, 206239 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0043164825005083

21790 Saif Syed, Dushyantsingh Rajpurohit, Deepesh Khandwal, Avinash Mishra, Synthesis of Acrosiphonia–enriched novel Hinokitiol-Valproic acid therapeutic deep eutectic solvent (THEDES) as a potent bioactive seaweed–Nanoemulsion formulation, J. Mol. Liq., 435, 128132 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225013091

21791 Xingzhu Tang, Lei Wang, Xin Tian, et al., Photoluminescence property of ESIPT-based HBIA-2OH combined with solvent effect: A theoretical study, Chem. Phys. Lett., 876, 142287 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009261425004270

21792 Trinh Le Huyen, Tran Thi Thanh Huyen, Cao Chi Nam, Pham Cam Nam, Sustainable hydrogen production via CO2-assisted BH3 + BH3 reaction: a computational analysis, RSC Adv., 15, 23760 (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ra/d5ra03449c

21793 Tianyu Zheng, Zikuan Wang, Benjamin Mitschke, et al., Pericyclic Umpolung in a Catalytic Asymmetric Diels–Alder Reaction of Tropone with Enol Ethers, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/full/10.1021/jacs.5c05709

21794 Sudhakaran P., Balamurugapandian N., Ahmed A. Elhenawy, SenthilKannan K., Growth, studies of 2-amino-4-(4-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile crystal by theory and practice for structural, biological, electronic and sensor utilities correlated with micro-crystals, Mater. Chem. Phys. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0254058425009150

21795 Mohammad Aadil, Talitha Tara Thanaa, Christopher Alma Suranto, Mosab Kaseem, Dual-functional coatings with hydrophobic and anti-corrosive properties on Mg alloys via PEO and CoFe-LDH/myristic acid modification, Adv. Compos. Hyb. Mater. (2025) https://link.springer.com/article/10.1007/s42114-025-01388-w (Multiwfn was not properly cited!)

21796 Raquel Ledezma Rodriguez, Celín Lozano, Roberto Espinosa, et al., BODIPY-carbazoles multichromophoric systems for green LED assisted photodynamic therapy of breast cancer. Synthesis, optoelectronic properties, DFT and antitumor studies, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj01483b/

21797 Ben Dong, Alexander Hinz, DFT Analysis of the 31P NMR Chemical Shift in C≡P Motifs, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c01383

21798 Bing Yuan, Jinyi Wang, Xinyu Zhang, et al., Alternating Donor–Acceptor Carbon Nanohoops: Synthesis and Photophysical and Supramolecular Properties, Org. Lett. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.5c02463

21799 Shengzong Lan, Liuyang Dong, Tianfu Zhang, et al., New Insights into the Effect of Surface Chemical Properties on the Flotation Behavior of Dolomite: A New Interpretation from the Perspective of Mineral Crystal Structure, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5c01706

21800 Hanzhu Kong, Xianhong Wen, Ming Guo, Experimental and DFT Calculation Probing the Interaction of Simvastatin-β-Cyclodextrin-Ammonium Acetate Ternary Complex, J. Solut. Chem. (2025) https://link.springer.com/article/10.1007/s10953-025-01475-y (Multiwfn was not properly cited!)

21801 Bo Jin, Miao Yan, Lin-Yan Feng, OLi4H3−: A planar tetracoordinate oxygen cluster with dynamic structural fluxionality Available to Purchase, J. Chem. Phys., 163, 024317 (2025) https://pubs.aip.org/aip/jcp/article-abstract/163/2/024317/3351970/OLi4H3-A-planar-tetracoordinate-oxygen-cluster

21802 Hongguang Kang, Xianwei Hu, Ruidong Guo, et al., Cathodic process in NaCl-KCl-Al2S3 molten salts, J. Elect. Chem., 995, 119333 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1572665725004072

21803 Kavinkumar Ravikumar, Milind Shrinivas Dangate, Design, Synthesis and Theoretical studies of Imidazole and Pyrrole fluorophores for Enhanced OEDs Performance, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025019386

21804 Jianhua Lv, Zibo Wei, Jiuxuan Zhang, et al., Electropolymerized anthracene-based thiophene-pyrrole films with single and triple carbon–carbon linkages for high-performance electrochromic energy storage, Polym., 335, 128817 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0032386125008031

21805 Chi Li, Yuheng Li, Zilong Zhang, et al., Steric-hindrance-driven molecular wedges suppress SAM aggregation for 30.5%-efficient perovskite/silicon tandem solar cells, J. Energy Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2095495625005522

21806 Xiankun Wu, Jialing Chen, Xinwen Zhang, et al., Mechanism-guided design of AMP–EG deep eutectic solvents for efficient and stable CO2 capture, J. Environ. Chem. Eng., 13, 118039 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2213343725027356

21807 Mahabub Hasan Rocky, Fatin Hasnat Shihab, Debashis Roy, et al., An ab initio study of S-doped penta-graphene for oxygen-based toxic gas sensing application, Mater. Chem. Phys., 345, 131277 (2025) https://www.sciencedirect.com/science/article/abs/pii/S025405842500923X

21808 Lin Lyv, Shutian Zhong, Yanshan Zhu, et al., Concurrent modulation of solubility and antibacterial activity in trimethoprim-meloxicam drug-drug salt, J. Mol. Struct., 1347, 143211 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025018812

21809 Hang Yu, Lijian Jin, Wenrui Li, et al., Non-aqueous biphasic absorbents for low-concentration CO2 capture: Achieving low viscosity, high cycling stability and energy efficiency in combined cycle gas turbine applications, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S138589472506752X (Multiwfn was not properly cited!)

21810 Tao Zhang, Zerun Zhang, Haolan Yao, et al., Fluorescent smartphone sensing platform based on Eu3+-functionalized metal-organic framework for ultra-sensitive detection of ciprofloxacin, Environ. Res. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0013935125015774 (Multiwfn was not properly cited!)

21811 Bassam A. Najri, Katia Mohand Saidi, Caner Kaya, et al., Graphene Oxide–Graphite Composite Catalysts for Hydrogen Evolution in Sodium Borohydride Methanolysis, ACS Appl. Nano Mater. (2025) https://pubs.acs.org/doi/10.1021/acsanm.5c02267 (Multiwfn was not properly cited!)

21812 Bin Hu, Jiani Liu, Chengwen Deng, et al., Multifunctional pH-Responsive Gemini Surfactant, Small (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202506161

21813 Nahla A. Alassaf, Azhar S. Hamody, Majid S. Jabir, et al., Molecular docking study and pharmacokinetic insights of rifampicin in pure and capsule dosage forms, Sci. Rep., 15, 25174 (2025) https://www.nature.com/articles/s41598-025-06720-4

21814 Qidong Yu, Xueting Cui, Wenmin Zhang, et al., Construction of highly hydrophilic carbamide-linked covalent organic framework for efficient extraction of polar aromatic amines: experiments and theoretical calculations, Anal. Chim. Acta, 1371, 344411 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0003267025008050

21815 Zhaohan Lu, Yabei Wu, Zhiyong Wang, Theoretical Design of Mixed-Metal Endohedral Fullerenes Gd2M@C80 (M = Group IA or IIIA Metal) with Strong Intramolecular Magnetic Coupling, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c02678

21816 Tadeusz W. Inglot, Integrated spectroscopic and computational study of piroctone olamine and its interactions with selected protein targets, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02558-8

21817 Ramon S. da Silva, DFT study of the structure and IR spectrum of 2-isopropylphenyl 2-nitro-4-((E)-((4-acetylpiperazin-1-yl)carbonyl)ethenyl)phenyl sulfide, Phosphorus, Sulfur, and Silicon and the Related Elements (2025) https://www.tandfonline.com/doi/abs/10.1080/10426507.2025.2529258

21818 Ruzhen Zhao, Manxing Huo, Ziwen Ying, et al., An ion-pair extraction system constructed for the separation of lithium, magnesium and boron, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625029247

21819 Qihang Zhang, Liqiang Yin, Rong Ren, et al., Pendant meta-Piperidinium-Based Anion Exchange Membranes with Enhanced Alkaline Stability for Water Electrolysis, ACS Energy Lett., 10, 3735 (2025) https://pubs.acs.org/doi/abs/10.1021/acsenergylett.5c01703

21820 Petar Štrbac, Diels-Alderove i 1,3-dipolarne cikloadicijske reakcije odabranih gvanidinskih cikloadenada, Doctoral thesis of University of Zagreb (2025) https://urn.nsk.hr/urn:nbn:hr:217:510352

21821 Sunfan Li, Jie Xue, Chengbin Fu, et al., Green silicon (IV) phthalocyanine dyes with σ-bond-linked absorption-compensating groups showing high color purity and photo-thermal stability for color filters, Dyes Pigments, 243, 113038 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0143720825004085 (Multiwfn was not properly cited!)

21822 Yaxi Wang, Junliang Liu, Jinxuan He, et al., Tetraamino-Driven Hydrogen-Bonding Networks: A Selective Self-Assembly Paradigm for Energetic Materials, Chem. Commun. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cc/d5cc02653a

21823 Krishnapriya Anattil Unnikrishnan, Athul Santha Bhaskaran, Surya K, Rositha Kuniyil, Single electron transfer (SET) and iodine-atom transfer radical addition (I-ATRA) induced cyclopropanation reaction: elucidating the role of iodine, Catal. Sci. Technol. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cy/d5cy00257e

21824 Xinbo Geng, Qiang Wang, Qiuxia Wang, et al., Investigation on the influence and mechanism of molecular structures on the corrosion inhibition properties of ionic liquids: Symmetry, heteroatom, and functional group, J. Mol. Struct., 1347, 143315 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025019842

21825 Godwin O. Igomah, Adanna D. Nwagu, Liwaa Ali Hussein, et al., Heteroatoms doping of silver encapsulated fullerenes for thalidomide (TDM) sensing application: A DFT study, Next Mater., 8, 100941 (2025) https://www.sciencedirect.com/science/article/pii/S2949822825004599 (Multiwfn was not properly cited!)

21826 Juncheng Jiang, Hang Yao, Jialei Huang, et al., Investigation on the decomposition kinetics, thermal safety and mechanism of the nitration products of m-xylene: experiment and DFT calculations, J. Taiwan Inst. Chem. Eng., 175, 106287 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1876107025003396

21827 Meng-Zhi Han, Hai-Ning Zhang, Le Zhang, et al., Stereodirected Construction of Lemniscular Metallacycles via Linear d10 AgI/AuI–NHC Coordination Engineering, Chin. J. Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/cjoc.70178

21828 D.P. Ngan Le, Michael Stollenz, Samer Gozem, How Thermodynamic, Electronic, and Steric Factors Influence Mesitylcopper Oligomers, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/686ef31a728bf9025ea24af1

21829 Yanqing Wang, Lanlan Qin, Hanxue Sun, et al., Diamine alkanes as a new kind of organic phase change materials with unusually high energy density, J. Energy Storage, 132, 117740 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2352152X25024533

21830 Amsaveni Arumugam, Marimuthu Sekar, Ramesh Shanmugam, et al., Exploring crystal structure, spectral, optical, and nonlinear optical properties of hydrazide-type Schiff base through integrated experimental and computational approach, J. Mater. Sci., 36, 1237 (2025) https://link.springer.com/article/10.1007/s10854-025-15335-4

21831 Zibin Pan, Qinghua Chen, Zuliang Chen, et al., Triple benefit: transforming acidic mine drainage into efficient iron-based polymetallic nanoparticles used for catalytic degradation of norfloxacin, Sep. Purif. Technol., 377, 134345 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625029429 (Multiwfn was not properly cited!)

21832 Gege Wu, Huijuan Ling, Yajing Liu, et al., Ambient dried metal organic frameworks aerogels with highly hydrophilic properties for fast adsorption removal of oxytetracycline, J. Hazard. Mater. Adv., 19, 100824 (2025) https://www.sciencedirect.com/science/article/pii/S2772416625002359

21833 Yongjie Fan, Jing Yang, Kunde Lin, Reactive bromine species-mediated desulfonation and bromination of the ultraviolet filter 2-phenylbenzimidazole-5-sulfonic acid during seawater chlorination, Water Res., 286, 124226 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0043135425011339 (Multiwfn was not properly cited!)

21834 Amit Chauhan, Bhagirath Saini, Alok Kumar Singh, et al., Iron(II)-Terpyridine Complex as a Single-Atom Electrocatalyst for Enhanced Oxygen Electrocatalysis: Experimental and Theoretical Insights, Electrocatal. (2025) https://link.springer.com/article/10.1007/s12678-025-00969-z

21835 Hejing Sun, Molecular engineering of novel push-pull biphenylene bridge chromophores for achieving remarkable nonlinear optical properties and tuning aromaticity, Comput. Theor. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25003081

21836 Jielin Shi, Liwen Hu, Yang Zhang, et al., Halogenation-Engineered Semiconducting Polymer for Near-Infrared Fluorescence Imaging-Guided Photothermal Cancer Therapy, ACS Appl. Polym. Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsapm.5c02025 (Multiwfn was not properly cited!)

21837 Çağlar Karaca, Fehmi Bardak, Etem Kose, Ahmet Atac, Comprehensive PCM and QM/MM-MD investigation of absorption and emission properties in N-methylindoles, Spectrochim. Acta A, 344, 126693 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525010005

21838 Muhammad Nouman, Areeba Asif, Ali Raza Ayub, et al., Novel A-π-D-π-A structured TPBC donors: toward low-energy-loss charge transport in OSCs and PSCs, J. Mater. Sci., 60, 11893 (2025) https://link.springer.com/article/10.1007/s10853-025-11152-6

21839 Siye Wu, Shunan Zhao, Fangrui Zheng, Keith Man-Chung Wong, Structure–property relationships of unsupported diiridium(ii) complexes with variation of axial ligand, Inorg. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qi/d5qi00932d/

21840 Youqiong Fang, Minjun Mo, Sha Du, et al., Asymmetric Twinned-FCC Configuration Alone Cannot Effectively Induce Metallicity in ∼200-Atom Gold Nanoclusters: Design and Theoretical Study of Tetrahedral Au4-Cored RS-AuNCs, J. Phys. Chem. Lett., 16, 7383 (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5c01721

21841 Ying yang, Yiming Ma, Guobin Ren, et al., Additive-mediated Crystallization of Metastable Fluxapyroxad Polymorph: Characterization, Structure, and Theoretical Insights, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.5c00507

21842 Mingjun Ma, Fengyi Zhang, Yuanzhen Zhu, et al., The Effect of Conjugation Length and NN Location on the Nonlinear Optical Switching Properties of Azobenzene Derivatives, Int. J. Quantum Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.70087

21843 Rekharani D, Vinay Kumar D C, Chethan B S, et al., Design, structural characterization, computational techniques, and in-Silico assessment of 6-chloro-2-(3-chloro-1-(3-chloropyridin-2-yl)-1H-pyrazol-5-yl)-8-methyl-4H-benzo[d][1,3]oxazin-4-one offering a promising antagonist of the deadly coronavirus main protease, coupled with pharmacokinetic profiles and drug-like characteristics, J. Mol. Struct. 1347, 143390 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025020587

21844 Mashal Khan, Maria Zafar, Zafar Ullah, et al., Tuning peripheral acceptors in pyran core functional materials to boost photovoltaic efficiency, Sci. Rep., 15, 26368 (2025) https://www.nature.com/articles/s41598-025-11718-z

21845 Ahmed S. Faihan, Nazk Mohammed Aziz, Muhammad Ashfaq, et al., Expected coordination and unexpected transformation of the bis(diphenylphosphino)methane in the platinum(II) complex, J. Ind. Chem. Soc. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0019452225004042 (Multiwfn was not properly cited!)

21846 Phuong Minh Nguyen, Thanh Chung Pham, Dung Ngoc Tran, et al., Insights from quantum chemical investigations of BODIPY derivatives as metal-free photosensitizers, Chem. Phys. Lett. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009261425004361

21847 Tongyu He, Hu Tian, Jiancheng Hong, et al., From hazardous waste to high-performance anodes: Iron-Catalyzed upcycling of coal gasification slag into hierarchical porous carbon for sodium-ion batteries, Fuel, 404, 136320 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0016236125020459 (Multiwfn was not properly cited!)

21848 Xing Yang, Tianqi Wang, Jiayi Chen, et al., Chemical bonding in N2O and N3H, Mol. Phys. (2025) https://www.tandfonline.com/doi/full/10.1080/00268976.2025.2531237

21849 Feng Li, R.M.G. Rajapakse, Jie Li, et al., Deep eutectic solvent-induced free volume tuning within membrane selective layer for enhanced nanofiltration performance, Chem. Eng. J., 520, 166232 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725070706

21850 Sahil, Asmita Mondal, Nivedita Acharjee, et al., Computational and Experimental Studies on Mixed-Phase Copper Species Deposited on Nitrogen-Doped Carbon Nanofibers for Electrochemical Sensing of Norfloxacin, Electroanal., 37, e70001 (2025) https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/elan.70001

21851 Shanti Gopal Patra, Arpita Poddar, Ruchi Jha, et al., Mechanochemical Diels–Alder Reactions: Conceptual Density Functional Theory and Information-Theoretic Analyses, ChemPhysChem (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/am-pdf/10.1002/cphc.202500019

21852 Huan Zhang, Chuang Song, Shuangli Du, et al., Microscopic mechanisms of water-coal interactions on methane adsorption: A combined DFT and MD study, Chem. Eng. Sci., 319, 122249 (2026) https://www.sciencedirect.com/science/article/pii/S000925092501070X (Multiwfn was not properly cited!)

21853 Han Cui, Xuejiao Wu, Yuchen Wang, et al., Impact of Biodegradable Polyelectrolytes on Anomalous Pb Migration Performance during Soil EKR, J. Environ. Chem. Eng. (2025) https://www.sciencedirect.com/science/article/abs/pii/S221334372502932X (Multiwfn was not properly cited!)

21854 Doaa Saied El-Sayed, Nawal Magdy Abd-Elfatah, Tarek E. Khalil, et al., Synthesis, Characterization, Molecular Docking, Spectroscopic analysis, and Computational Studies of Chloranilic acid-Gemifloxacin Charge Transfer Complex, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S002228602502040X

21855 Wei Luo, Chuanji Zhou, Shuang Hao, et al., FeNi Dual-Metal Dimer Embedded in Nitrogen-Doped Graphene for Enhanced Oxygen Reduction Catalysis: A Density Functional Theory Study, ChemPhysChem, 2500299 (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202500299

21856 Djakaou Iya-Sou, Chedly Tizaoui, Nofel Merbahi, Jalloul Bouajila, Efficient aqueous degradation of fluoranthene using non-thermal plasma treatment, Environ. Technol. Innovat. (2025) https://www.sciencedirect.com/science/article/pii/S2352186425003761

21857 Weiyang Chen, Xinyuan Chen, Jingjing Xu, et al., Three birds with one stone: Fe-modified BiOBr simultaneously enhances piezoelectric, photocatalytic, and piezo-photocatalytic capabilities for phenol degradation, Sep. Purif. Technol., 377, 134388 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625029855

21858 Hanbo Zheng, Yue Peng, Enpeng Qin, Yi Li, Improvement of Surface Electrical Properties of Silicone Rubber Based on Fluorination, J. Polym. Mater., 42, 549 (2025) https://www.sciencedirect.com/org/science/article/pii/S0973862225000248

21859 Yaru Wang, Chaoyu Hao, Wenhao He, et al., Gastric Mucus-Inspired Oxygen-Blocking Inhibitor: Mechanisms and Performance in Coal Spontaneous Combustion, Combust. Sci. Technol. (2025) https://www.tandfonline.com/doi/abs/10.1080/00102202.2025.2534448

21860 Fatemeh Mollaamin, Energy Storage by Beyond Lithium Batteries of Sodium and Potassium using Density Functional Theory Level, Biointerf. Res. Appl. Chem., 15, 48 (2025) https://biointerfaceresearch.com/wp-content/uploads/2025/06/BRIAC154.048.pdf

21861 Xiaoyang Lei, Tiegen Fang, Hao Liu, Shuiqing Li, Cyclo[6]carbon-connected isomers of cyclo[18]carbon-exploring the electronic structure character, aromaticity and antiaromaticity, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cp/d5cp02154e

21862 Wei Hou, Xinyu He, Chao Guo, et al., Molecular Insights into Ionic Liquids-Based Ethylene/Ethane Separation and Pressure Effects on Extractive Distillation: Cooling Medium and Economics, ACS Sustainable Chem. Eng. (2025) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.5c05218

21863 Xiuyuan Li, Zihuan Peng, Chongwen Jiang, et al., Graphene oxide lowers carbon monoxide polymerization pressure through chemical pre-compression, J. Mater. Chem. A (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ta/d5ta03235k/

21864 Siyu Zhang, Weiping Zhou, Wei Zhou, et al., A NIR-II AIE luminogen based nanoplatform with nitric oxide controlled release properties for NIR-II fluorescence guided combined photodynamic/photothermal/gas therapy, Dyes Pigments (2025) https://www.sciencedirect.com/science/article/abs/pii/S0143720825004309

21865 Qianzhen Fang, Xiaofei Tan, Jian Ye, et al., Rapid self-heating synthesis of nitrogen-doped carbon materials for peroxymonosulfate activation to degrade benzohydroxamic acid: Crucial role of persistent free radicals, Biores. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S096085242500999X (Multiwfn was not properly cited!)

21866 Xin Yu, Xiaolin Zhang, Pinpin Yang, et al., Ferrihydrite redox enhanced biodegradation of petroleum hydrocarbons coupling with conversion of soil multi-elements by electron transfer, J. Hazard. Mater., 496, 139341 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425022575 (Multiwfn was not properly cited!)

21867 Rong Huo, Zhaofeng Yang, Shilu Xing, et al., Experimental and theoretical investigations of MOF-5 electrode materials doped with various rare-earth elements, J. Rare Earths (2025) https://www.sciencedirect.com/science/article/abs/pii/S1002072125002704

21868 Zhi Zhou, Zhihuan Peng, Weijie Chen, et al., Synergetic Cp*Rh(III)/Zn2+-Prompted Arylamination of Alkylalkenes: Reaction Development and Mechanistic Insight, ACS Catal., 15, 13618 (2025) https://pubs.acs.org/doi/abs/10.1021/acscatal.5c03096 (Multiwfn was not properly cited!)

21869 Ming Liu, Nan Sun, Ruohan Xu, et al., Regulating effects of various surfactants on the self-assembly and fractal evolution of aluminosilicate precursors during the induced crystallization of synthetic clinoptilolites, Coll. Surf. A, 726, 137835 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725017388

21870 Longlong Liang, Jiawen Li, Jinliang Ning, et al., Achieving quantum confinement effect in covalent organic frameworks for high photoluminescence, Cell Rep. Phys. Sci. (2025) https://www.cell.com/cell-reports-physical-science/fulltext/S2666-3864(25)00320-0

21871 Qian Zhou, Dankui Liao, Lei Wang, et al., Biophysical and simulation analysis of ACE tripeptide inhibitors derived from milk, Food Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625028845

21872 Biplab Halder, Puspendu Middya, Antonio Frontera, Shouvik Chattopadhyay, To highlight the roles of NH⋯O, CH⋯O, and CH⋯π interactions in stabilizing 1D supramolecular assemblies of two discrete dinuclear zinc compounds by MEP and QTAIM/NCIPlot analysis, Polyhedron (2025) https://www.sciencedirect.com/science/article/abs/pii/S0277538725003158

21873 Zhu-Jun Zhang, Xin Wang, Yu-Qiao Wang, et al., Gel properties of grass carp (Ctenopharyngodon idella) surimi treated by different calcium salts as sodium chloride substitutes, Food Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625029176 (Multiwfn was not properly cited!)

21874 Jie Huang, Fei Kong, Fang Liu, et al., Dual-activatable NQO1/viscosity NIR fluorescent probe for precision imaging and ferroptosis monitoring in cancer, Microchem. J., 216, 114649 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0026265X2502003X (Multiwfn was not properly cited!)

21875 Wael Iskandar, Yi-Siang Wang, Victor A. Suarez, et al., Proton-transfer mediated autoionization: A new source of low-energy electrons in water dimers, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/687c599723be8e43d617291c

21876 Jinni Zhang, Hang Su, Yanhui Zhong, et al., Guanidine-based covalent organic frameworks for the highly efficient extraction of alternative per-and polyfluoroalkyl substances from environmental water samples, Microchem. J., 216, 114650 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0026265X25020041 (Multiwfn was not properly cited!)

21877 Xueting Hu, Guojun Lai, Yangyang Liu, et al., Design of dual-electrode interfacial kinetics regulator for long-lasting Ah-level zinc-iodine batteries, eScience (2025) https://www.sciencedirect.com/science/article/pii/S2667141725000850

21878 Xiu Chen, Ying Zhang, Haidong Li, et al., Experimental and computational study of the axial interaction of a nickel porphyrin with different basic ligands, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj01965f/

21879 Miaoling Chen, Yu Chen, Zhengyuan Zhou, et al., Bromide-intercalated poly (triazine imide) as a dual-functional adsorbent for Sr(II) and Co(II) removal from aqueous solution: Contrasting mechanisms of ion exchange and coordination-driven immobilization, Chem. Eng. J., 520, 166316 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725071542 (Multiwfn was not properly cited!)

21880 Afsheen Saba, Rui-Chen Liu, Si-Xi Wang, et al., In Silico Investigation of BTK as a Potent Immunomodulatory Target: Exploring Novel Therapeutic Approaches for Multiple Sclerosis, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.5c03682

21881 Jialin Hu, Lingling Guo, Shanshan Song, et al., Preparation of an anti-vitamin A monoclonal antibody resistant to matrix interference and its application in quantitative immunochromatographic analysis, Microchim. Acta, 192, 508 (2025) https://link.springer.com/article/10.1007/s00604-025-07379-4

21882 Qingzhi Lv, Yan Cui, Shuai Li, Phase behavior and computational thermodynamics of salt solutions in organic solvents, Chem. Eng. Sci., 319, 122250 (2025) https://www.sciencedirect.com/science/article/pii/S0009250925010711

21883 Swah Mohd. Nashre-ul-Islam, Kamala Kanta Borah, Füreya Elif Öztürkkan, et al., Simultaneous encapsulation of discrete water hexamer and infinite T4(0)a(0) water tape in the 3D architecture of a hydrated Cu(II) supramolecular dimer: A combined experimental and theoretical study, Inorg. Chem. Commun. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1387700325012596

21884 Sai-Bo Cao, Pingxin Liang, Gai-Ling Huang, Yang Wang, Theoretical investigation of a [4+2] annulation reaction of an enal with an ynamide under NHC/Au dual catalysis: mechanism and origin of stereoselectivity, Mol. Catal., 585, 115363 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468823125005516

21885 Hexiang Qi, Yangqiu Liu, Xiaofan Shi, et al., Layered Molecular Editor for Automatic Construction of Chemical Structure Data Sets and Its Application, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.5c02132

21886 Yoshito Heike, Asa Tagata, Akira Yada, et al., Phosphorus catalysis enabling α-sp3-C–H amination of 2-alkylpyridines, Org. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qo/d5qo00960j/

21887 Jinxia Li, Zhizheng Chen, Zhi-Han Zhang, et al., Computational Exploration of Intramolecular Cycloaddition of Cyclobutanone with Alkene Catalyzed by Rhodium Versus Nickel: The Origins of Selectivities, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.5c00059

21888 Jintao Du, Haihua Luo, Qing Zhang, et al., Asymmetric Coordination Enables Decoupled Dynamics of Li+ Transport for High-Performance PEO-Based Solid Electrolytes, ACS Appl. Energy Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsaem.5c01518

21889 Bingjie Cui, Innocent Tayari Mwizerwa, Xiao Chen, et al., A Review of Polyhalogenated Carbazoles (PHCZs) as an Emerging Contaminant: Environmental Occurrence, Toxicity and Remediation, Rev. Environ. Contam. Toxicol., 263, 17 (2025) https://link.springer.com/article/10.1007/s44169-025-00093-5

21890 Ahmad Badreddin Musatat, Ömer Seyfettin Sevinç, Computational exploration of lichen secondary metabolite usnic acid: electronic properties, ADMET profiling, and antiviral potential against dengue virus NS5 protein, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02562-y

21891 Qingchong Xu, You Li, Xingjie Wang, et al., Hydration levels in acidic zinc chloride molten salt hydrates for selective fractionation of hemicellulose, Carbohyd. Polym. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0144861725008094

21892 Yonggang Wu, Jiajie He, Min Yang, et al., Exploring the Properties of an sp-Hybridized All-Carbonatomic Ring, Odd-Number Cyclo[13]Carbon, Chem. Asian J. (2025) https://aces.onlinelibrary.wiley.com/doi/10.1002/asia.202500730

21893 Wenhao He, Chaoyu Hao, Cunbao Deng, et al., Effect of alkali metal ions on small molecule gases formation during coal pyrolysis under inert atmosphere: A density functional theory study, Fuel, 404, 136341 (2026) https://www.sciencedirect.com/science/article/abs/pii/S0016236125020666

21894 Kaining Mao, Chenfei Liu, Yi Wang, et al., Dynamic kinetic resolution of phosphines with chiral supporting electrolytes, Nature (2025) https://www.nature.com/articles/s41586-025-09238-x

21895 Ruoyu Zhang, Chenyu Ge, Changwei Hu, The Effect of Spatial Orientation of Hydroxyl Groups on the Cleavage of C3-C4 Bond in Typical Monosaccharides, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp01835h/

21896 Ran Tao, Yufeng Wu, Junnan Geng, et al., Thermochemical recycling of waste glass fiber-reinforced polymers: A research based on experiments and quantum chemical calculations, J. Anal. Appl. Pyrol., 192, 107277 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0165237025003304

21897 Shi Yan, Yang Long, Liming Tai, et al., Investigation on tetrabromobisphenol A-bis(2,3-dibromopropyl ether) thermal decomposition behaviours: Evolutionary mechanisms of main pyrolysis products, SSRN (2025) https://papers.ssrn.com/sol3/papers.cfm?abstract_id=5274313

21898 Yun Wang, Can-ran Wu, Xiang-he Kong, et al., Complexation Behavior and Selective Separation of Am3+/Eu3+ With Four Novel Ligands Based on Skeleton HDBM: A Scalar Relativistic DFT Study, Appl. Organomet. Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.70300

21899 Yu Yang, Yan Yan, Na Hou, Third-order nonlinear optical properties of π-stacked donor–acceptor cyclophanes: a DFT investigation, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj02033f/

21900 Xianliang Gong, Yue Zhang, Zhouyu Jiang, et al., Solid-state fluorescence modulation and DFT analysis of charge-transfer cocrystal of anthracene-chalcone-pyridine compounds, Comput. Theor. Chem., 1252, 115377 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25003135

21901 Mashal Khan, Ayesha Tariq, Iram Irshad, et al., A DFT based insights for molecular designing of pyridine dipyrrolide core with benzodithiophene-based acceptors for organic solar cells, Sci. Rep., 15, 25708 (2025) https://www.nature.com/articles/s41598-025-10748-x

21902 Meiling Cheng, Xiaoyang Liu, Zuzhi Chen, et al., Theoretical study on the effects of N-confused and substituted groups on ESIPT mechanism and photophysical properties of NCTPP derivatives, J. Chem. Phys. 163, 034301 (2025) https://pubs.aip.org/aip/jcp/article-abstract/163/3/034301/3352485/Theoretical-study-on-the-effects-of-N-confused-and

21903 Hong-Tao Qiao, Hao-Nan Shi, Yi-Bin Yan, Yang Zhang, Crystal structure, spectroscopic properties and antibacterial activity studies of a pyrene-derived acylhydrazone ligand and its Co(II) complex, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025020009

21904 Muhammad Ibrahim, Farah Tayyaba Khan, Afifa Yousuf, et al., Unlocking the potential of Indolo-Carbazole Derivatives: first-principles insights into charge injection and optical switching applications, J. Phys. Chem. Solids, 208, 113021 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022369725004731

21905 Wei Sun, Yang Zhou, Kai Feng, et al., Wide-colour gamut emission tuning of platinum(ii) complexes via multi-quantum state coherence, J. Mater. Chem. A (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ta/d5ta03542b/

21906 Chenchen Ma, Jiuwei Wu, Bicheng Ji, et al., Cu+/Cu2+ mixed-valence synergistic catalytic sites in BiVO4 enhance charge transfer and efficient photodegradation of ofloxacin, Appl. Surf. Sci., 711, 164086 (2025) https://www.sciencedirect.com/science/article/abs/pii/S016943322501801X

21907 Stefano Borocci, Felice Grandinetti, Nico Sanna, Costantino Zazza, Assaying the nature of the chemical bond by visualizing and counting the electrons with negative energies, J. Chem. Phys. 163, 034107 (2025) https://pubs.aip.org/aip/jcp/article-abstract/163/3/034107/3352480/Assaying-the-nature-of-the-chemical-bond-by

21908 Sara Morasi Piperčić, Alen Bjelopetrović, Marina Juribašić Kulcsár, Mechanochemical synthesis and optical properties of solvatochromic 2H-indazole-3,5-diones, Dyes Pigments, 243, 113044 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0143720825004140

21909 Jiahua Zhou, Kailu Tian, Yanan Li, et al., Acrolein as an Alternative Broadly Reactive Activity-Based Probe for Activity-Based Protein Profiling of Cysteinome, Anal. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.5c00022

21910 Adnan Ashraf, Waseeq Ahmad Siddiqui, Muhammad Ashfaq, et al., Integrative Experimental and DFT Study of Sulfonyl Hybrid Benzimidazole-Based Zwitterions: Crystallography, HSA, and Electronic Properties, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202501994

21911 Nnamdi C. Okey, Aditi Bhattacherjee, A Systems Approach to Resolving the Valence Electronic Structures in Carbon Nitrides, J. Phys. Chem. C, 129, 13488 (2025) https://pubs.acs.org/doi/full/10.1021/acs.jpcc.5c03260 (Multiwfn was not properly cited!)

21912 Le Tao, Yitong Pan, Jiaying Wang, et al., Nonradical Photocatalysis for Micropollutant Degradation: Mechanism Insights and Environmental Toxicity Evaluation, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.5c08985

21913 Sibei Guo, Jun Jiang, Hao Ren, Revisiting the Linear Relationship between Hydroxyl Stretch Frequency and Bond Length: A Data-Driven Analysis Connecting Structure to Electrostatic Potential, J. Phys. Chem. Lett., 16, 7412 (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5c01631

21914 Nikhitha R, Anirban Mondal, Disentangling Energy Transfer Pathways in Donor–Acceptor Dyads: A Molecular-Level Perspective for TADF OLED Applications, ACS Appl. Energy Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsaem.5c01620

21915 Kaishan Yu, Tao Wang, Liping Huang, et al., Structural and mechanism investigations of an economical Co(II) complex bearing an ethylene diamine tetraacetic acid ligand for electrocatalytic water oxidation reaction, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025019544

21916 Qiuyu Chen, Congfei Yao, Siqi Zhu, et al., Multiscale investigation of hydrogen bond acceptor/donor ratio effects on phenol extraction by deep eutectic solvents, J. Mol. Struct., 1347, 143343 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025020095

21917 Sourav Ranjan Ghosh, Sasthi Charan Halder, Atish Dipankar Jana, B4-engine as the rotational driver of the B13+ Cluster: Study based on BOMD and AdNDP analysis, ResearchSquare (2025) https://www.researchsquare.com/article/rs-6910701/v1

21918 Xinrong Li, Shuliang Chen, Xianzhi Hu, Futing Zi, Selective and fast recovery of Au(I) from thiosulfate gold leaching solution: the role of aromatic adsorbents, J. Mol. Struct., 1347, 143362 (2025) https://doi.org/10.1016/j.molstruc.2025.143362

21919 Qiuyu Chen, Congfei Yao, Siqi Zhu, et al., Multiscale investigation of hydrogen bond acceptor/donor ratio effects on phenol extraction by deep eutectic solvents, J. Mol. Struct., 1347, 143343 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025020095

21920 Wenyu Ye, Guangliang Liu; Zihan Wang, et al., Electronic Properties of Bio-based Hydrocarbon Liquids Under Extreme Electric Fields: Molecular Insights Into Its Excellent Impulse Insulation Properties Based on DFT and First Principles, IEEE Transactions on Dielectrics and Electrical Insulation (2025) https://ieeexplore.ieee.org/abstract/document/11083633

21921 Aswathy Soman, R. Renjith, Redesigning Diphenylalanine Conjugated Push-Pull Chromophores for Nonlinear Optical Applications Through a DFT Study, Proc. Int. Conf. Mater. Sci. (2025) https://link.springer.com/chapter/10.1007/978-981-96-6541-9_3

21922 Jun Zhou, Shaopeng Li, Pengfei Wang, Ke Gao, The influence of oxyethylene groups on the performance of alkyl ether carboxylates at the CO2/water interface, Appl. Surf. Sci., 711, 164089 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0169433225018045

21923 Qinqin Yuan, Zhiruo Ding, Dan Li, Longjiu Cheng, Revisiting the Bonding Nature of Pyramidane: Analogue of the CO Molecule, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp02142a/

21924 R. Abhijith, Riya Datta, Theoretical investigation of a thiazole carboxamide derivative and its interactions with tribbles pseudokinase, J. Mol. Liq., 435, 128172 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225013492

21925 Ling-Yang Wang, Meng-Yao Wu, Zhi-Yong Wu, Yan-Tuan Li, Econazolium-gallate-econazole: The first econazole salt cocrystal registers dual optimizations in both physicochemical properties and antifungal efficacy, J. Mol. Struct., 1347, 143355 (2025) https://www.sciencedirect.com/science/article/abs/pii/S002228602502023X

21926 Yize Zuo, Zhongzhu Yang, Peng Zhang, Xiaofei Tan, A Novel Boron-doped NiCo-LDH Catalyst: Rapid Activation of Peroxymonosulfate for Efficient Tetracycline Degradation, J. Environ. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1001074225004498 (Multiwfn was not properly cited!)

21927 Guoli Dong, Huan He, Gui Yang, et al., Turning nitrogen vacancy and chemisorption sites by co-doping Na and N into cow dung biochar ultrathin nanosheets for removal of oxytetracycline, Sep. Purif. Technol., 377, 134381 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625029788

21928 Xue Zhao, Rong Xie, Wei Chen, et al., Chitosan-based gel electrolytes with 18-crown-6 ether for suppressing zinc dendrite growth in aqueous zinc-ion batteries, Inorg. Chem. Commun., 181, 115096 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1387700325012134 (Multiwfn was not properly cited!)

21929 Jianfeng Ran, Xu Sun, Jiaping Zhao, et al., Ultrasonic-enhanced Cu(I)/Cu(II) nanointerfaces for sustainable ozone activation in green aluminum production: atomic-level catalysis of organic waste degradation, Green Energy Environ. (2025) https://www.sciencedirect.com/science/article/pii/S2468025725001918

21930 Menghan Yuan, Yutong Wang, Zili Fan, et al., CO2 absorption by DES-based phase change absorbents: modulation of phase change behavior by hydrogen bond donor, Chem. Eng. J., 520, 166101 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725069396

21931 Jiahao Wei, Xinda Li, Jing Li, et al., Switching to nonradical Fenton-like oxidation over CoTiO3: The role of oxygen vacancy and local electronic structure regulation, Appl. Catal. B, 379, 125711 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0926337325006940

21932 Licheng Zhang, Yongming Zhang, Feiyu Kong, et al., Boron extraction from original alkaline brine using synergistic extraction system, Desalin. Water Treat., 323, 101329 (2025) https://www.sciencedirect.com/science/article/pii/S1944398625003455

21933 Heba Nawfal Al Araji, Ehab Yassen Theab, Shirin Shomurotova, et al., A novel aluminum nitride nanosheets with a biphenylene structure as a promising nanocarrier for thioguanine anticancer drug, Mater. Chem. Phys., 346, 131314 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0254058425009605 (Multiwfn was not properly cited!)

21934 Seyfeddine Rahali, Abdallah Zaiter, Ridha Ben Said, et al., DFT Insights into the Be12O12 Nanocage as a Promising Nanomaterial for Amino Acid Detection, J. Clust. Sci., 36, 153 (2025) https://link.springer.com/article/10.1007/s10876-025-02875-2

21935 Xin Chen, Wan-ci Shi, Can Peng, et al., Influences of alkali and alkaline-earth metal ions on the geometric structure, electronic properties and reactivity of B9N9 ring, Fullerenes, Nanotubes and Carbon Nanostructures (2025) https://www.tandfonline.com/doi/abs/10.1080/1536383X.2025.2530775

21936 Xiaomin Hu, Chenyu Ding, Kepeng Song, et al., Accelerated Oxygen Dual Activation and Acetic Acid Activation for Hydrogen Production via Autothermal Reforming of Acetic Acid, ACS Catal., 15, 13731 (2025) https://pubs.acs.org/doi/abs/10.1021/acscatal.5c03846

21937 Siyu Hou, Yu Jiang, Youquan Chen, Guo-Wei Guan, et al., Iridium(III)-terpyridine photocatalysts with electron-rich and largely π-extended ligands for enhanced CO₂ reduction, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725072833

21938 Haotian Ma, Zixiang He, Xiaoxiao Cheng, et al., Emergence of homochirality in the pathway complexity directed by cosolvent fraction, Sci. China Chem. (2025) https://link.springer.com/article/10.1007/s11426-025-2754-7

21939 Mehmet Hanifi Kebiroglu, DFT and TDDFT Based Investigation of Electronic Structure and Spectral Properties of a Triazole Thiophene Molecule, ResearchSquare (2025) https://www.researchsquare.com/article/rs-7067223/v1 (Multiwfn was not properly cited!)

21940 Xiaoyu Zhang, Qingfang Zhang, Yujian Zhang, et al., Theoretical investigation of solvent-polarity-dependent excited-state intramolecular proton transfer behavior for incorporated bulky –CF3 side semi-aliphatic polyimide, J. Mol. Model., 31, 219 (2025) https://link.springer.com/article/10.1007/s00894-025-06442-4

21941 Si-Dian Li, Hong Niu, Qiang Chen, et al., Observation of Double-Ring Tubular B20(CO)n+ (n = 1–8)：Emergence of 2D-to-3D Transition in Boron Carbonyl Complexes, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp01827g/

21942 Lehang Liang, Weixin Kong, Zhiyuan Dong, et al., Engineering bicarbonate pathways through amine synergy: Mechanistic insights into high-efficiency CO2 capture with a tailored ternary blend, J. Clean. Prod., 521, 146218 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0959652625015689

21943 Xin Wen, Yuyan Hai, Rui Ma, et al., Removal of insoluble barium scales from reverse osmosis membrane by grafting molecular springs, Desalination (2025) https://www.sciencedirect.com/science/article/abs/pii/S0011916425007118

21944 Jiawen Liu, Meiting Tao, Shihua Jiao, et al., A novel ICT ratiometric fluorescent probe for intelligent visualization, and quantitative detection of residual daminozide in food, Anal. Chim. Acta (2025) https://www.sciencedirect.com/science/article/abs/pii/S0003267025008591

21945 Nagaraj Sabarinathan, Birsen Sahin, Muhittin Unal, et al., Molecular tuning and strategic functionalization of dopant-free hole transport materials for enhanced stability and efficiency in perovskite solar cells, J. Mater. Chem. A (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ta/d5ta04837k/ (Multiwfn was not properly cited!)

21946 Mehdi Hosseini, Karem Gallardo, A novel system based on a task-specific pyrrolinium-based ionic liquid and homogeneous in situ solvent formation microextraction for the determination of sertraline in real water and urine samples, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj01661d/ (Multiwfn was not properly cited!)

21947 Xiaofei Liu, Daiyu Song, Yunyun Liu, et al., Acid-base pairs of acidic ionic liquids-functionalized covalent triazine frameworks with controllable morphology for boosting C–O bond cleavage of carbohydrate, J. Catal. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0021951725004014

21948 tian zhu, Qisen Wang, bin hui li, et al., Regulation of the Electrochemical Tunnel Etching Behavior of Aluminum Foil for AECs using the Glycerol Additive, ECS J. Solid State Sci. Technol. (2025) https://iopscience.iop.org/article/10.1149/2162-8777/adf3e2/meta (Multiwfn was not properly cited!)

21949 Chih-Ming Chen, Tung-Chun Kuo, Julakanti Satyanarayana Reddy, et al., Noncovalent Interaction Effects on the Acyl Radical Reaction of Bicyclo[2.2.2]octanone: Selective Formation of Rearrangement and Cyclization Products, Org. Lett. (2025) https://pubs.acs.org/doi/full/10.1021/acs.orglett.5c01574

21950 Yuyang Wu, Ze Zhang, Zhe Wang, et al., Pyrrole-Modified Two-Dimensional Carbon Nitride Nanoparticles Realize Super-Resolution Imaging, Anal. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.5c01681

21951 Chenxi Wan, Xinrui Yang, Zhen Gong, et al., Parity-forbidden superatomic molecular orbital interaction and aurophilicity induced H─Au bonding in H@Au20, Sci. Adv. (2025) https://www.science.org/doi/full/10.1126/sciadv.adx2053

21952 Zhihao Guan, Zhaorun Tang, Zhengtong Yao, et al., “Rigid-Flexible” Strategy Realizes Robust Ultralong Phosphorescence for Multifunctional Display Unit and Photoreceptor Synapse, Adv. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adma.202507192

21953 Jiaqi Luo, Yingchen Wang, Qiutong Zhang, et al., High-Sensitivity Measurement of Crystallization Induction Period Based on Fluorescence Method, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.5c00426

21954 Nouf Al-Saleem, Aishah Al-Naghmaish, mohamed Madani, et al., Investigating the Electronic Properties of Graphene Quantum Dot Substituted with Group III and Group V Elements, ECS J. Solid State Sci. Technol. (2025) https://iopscience.iop.org/article/10.1149/2162-8777/adf465/meta

21955 Shi Wang, Wenbo Wu, Yue Li, et al., Elevation in surface enhanced fluorescence performance mediated by glutathione protonation in acidic environments, Opt. Express (2025) https://opg.optica.org/oe/fulltext.cfm?uri=oe-33-15-32737&id=574709

21956 Mehmet Ulutürk, Bülent Dede, Çiğdem Karabacak Atay, Tahir Tilki, Benzoic Acid-Based Azo Compound and Its Hg(II) Complex: A Multidimensional Investigation Including Synthesis, Characterization, Quantum Chemical Calculations, and Solvent Extraction Studies, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202502410

21957 Jing Qian, Jingkuan Lyu, Zhucheng Yang, Jianping Xie, Topology-Driven Search for Molecular Links in Nanoclusters: Structure Prediction for Au16(SR)14, J. Phys. Chem. Lett., 16, 7854 (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5c01668

21958 Haotian Hu, Zijian Qi, Cong Chen, et al., Mechanistic study on distinct roles of antibiotics in constructing high-performance antifouling nanofiltration membranes via in-situ and surface modifications, J. Membrane Sci., 734, 124491 (2025) https://www.sciencedirect.com/science/article/abs/pii/S037673882500804X (Multiwfn was not properly cited!)

21959 Yan Yan, Yu Yang, Na Hou, A Comparative Theoretical Study on Second-Order Nonlinear Optical Properties of XAl12-Y (X = Be, Al, C, and P; Y = K and K3O), Int. J. Quantum Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.70091

21960 Bin Jiang, Haoyu Meng, Chuan You, et al., Proton-Transfer-Activated polyamine for highly efficient CO2 capture, Sep. Purif. Technol., 378, 134459 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625030564 (Multiwfn was not properly cited!)

21961 Joseph Kfoury, Frank Blockhuys, Julianna Oláh, Understanding the effect of first-row transition metals on the structure and properties of cyclopentadienyl-stabilized 5-metalla-1,3,2,4-dithiadiazoles, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02531-5

21962 Jian Sun, Ziqi Deng, Shuhai Qiu, et al., Synthesis of Azuleno[1,2,3-cd]phenalene and Its π-Extended Buckybowl Derivative, Org. Lett. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.5c02662

21963 Yin Yuan, Liangkai Pan, Yidan Han, et al., Enantioselective Alkenylation of Sulfinylamines via Copper/Sadphos for the Synthesis of Alkenyl Sulfinamides, CCS Chem. (2025) https://doi.org/10.31635/ccschem.025.202505937

21964 Fei Zhao, Shuqing Liu, Qinghua Liu, et al., Computational molecular engineering of ionic liquids for CO2 drying: Design strategies and molecular mechanisms, AIChE J. (2025) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.70014

21965 Liang Zhao, Mingfeng Ke, Jiahuan Wang, et al., Insight into mechanism of Friction-enhanced chemical behavior in AlN ceramic polishing process, Appl. Surf. Sci., 712, 164174 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0169433225018896

21966 Jingcheng Sang, Yuuichi Orimoto, Yuriko Aoki, Theoretical analysis of the Norrish reaction mechanism in aliphatic polyamide, Phys. Chem. Chem. Phys., 27, 15787 (2025) https://pubs.rsc.org/en/content/articlelanding/2008/yx/d5cp01436k/

21967 Wenxing Su, Yiwen Zhong, Quanyun Ye, et al., Photoaging process of polyethylene microplastics mediated by layered double hydroxide: Experiments and density functional theory calculations, Coll. Surf. A, 726, 137883 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725017868

21968 FERIDE AKMAN, NON-COVALENT INTERACTIONS OF β-CHITIN: QUANTUM CHEMICAL CALCULATIONS, HIRSHFELD SURFACE AND FINGERPRINT PLOT ANALYSIS, cellulosechemtechnol.ro (2025) https://www.cellulosechemtechnol.ro/downloadfirstonline.php%3Ffile%3D17802

21969 F. Mollaamin, M. Monajjemi, Anchoring of H/OH on the ZnO Nanocluster as a Semiconductor: Electronic Properties Evaluation through Surface Adsorption by First Principles Studies, Russ. J. Phys. Chem. B, 19, 712 (2025) https://link.springer.com/article/10.1134/S1990793125700423

21970 Shaaban K Mohamed, Muhammad Ashfaq, Subramani Karthikeyan, et al., Tetrahydroisoquinoline derivative: Design, synthesis, characterization, crystal structure investigation, and computational studies approach, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025021519

21971 Akhila Darsan S, Muhammed Jeneesh Kariyottukuniyil, Vijisha K Rajan, Computational Analysis of Vibrationally Resolved Absorption Spectra and Third-Order Nonlinear Optical Properties in Alkali Metal-Substituted Adamantane, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202501919

21972 A. Khadiri, Abhinay Thakur, I. Warad, et al., DFT and TD-DFT calculations to estimate the photovoltaic parameters of some metal-free dyes based on triphenylamine: the influence of inserting an auxiliary electron-withdrawing group on DSSC's performance, RSC Adv., 15, 26807 (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ra/d5ra04785d

21973 F. Mollaamina, M. Monajjemi, Effect of Rubidium/Cesium Doping on (Lithium, Sodium, Potassium)-Ion Batteries through Germanium Silicon Oxide Anode Materials: An Architectural Design for Energy Storage Devices, 19, 737 Russ. J. Phys. Chem. B (2025) https://link.springer.com/article/10.1134/S1990793125700435

21974 Guocai Liu, Wei Wen, Cong Shan, et al., Photomediated ion dynamics enables multi-modal learning, memory and sensing in ultralow-voltage organic electrochemical device, Nat. Commun., 16, 6933 (2025) https://www.nature.com/articles/s41467-025-61783-1

21975 Shaoqin Chen, Danni Lai, Jiancheng Shu, et al., Electrochemical removal of methylene blue using modified calcination of iron-rich electrolytic manganese residue adsorbents, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625031417

21976 Libing Chu, Yuening Song, Jianlong Wang, et al., Treatment of a steroid fermentation residue using ionizing radiation: steroid degradation and biotoxicity abatement, Biores. Technol., 436, 133041 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0960852425010077

21977 I.K. Petrushenko, Bapan Saha, A theoretical study on the interaction of orthosilicic acid with water molecules, Chem. Phys., 599, 112876 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0301010425002770 (Multiwfn was not properly cited!)

21978 Qingxia Zhao, Xiufang Hou, Wenjing Xie, et al., Investigating the effects of modified anchoring groups on the surface structure of perovskites for enhanced stability, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d5nj00849b/

21979 Xuan Wang, Jing Kong, Runhua Zhang, et al., Tailoring polyester crosslinking networks for multifunctional wood composites, Chem. Eng. J., 521, 166562 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725074005

21980 Mamduh J. Aljaafreh, Sajjad H. Sumrra, Abrar U. Hassan, Sadaf Noreen, Simpler to better: A machine learning-multioutput Gaussian process analysis to design small molecule motors for visible range photo switching attributes, Dyes Pigments, 243, 113074 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0143720825004449

21981 Hai Zhang, Tianyu Huang, Jianping Zhou, et al., Fast reverse intersystem crossing over 107 s−1 via near-enantiomeric charge-transfer transitions, Chem (2025) https://www.cell.com/chem/abstract/S2451-9294(25)00276-1

21982 Sujie Lv, Lin Tan, Ling Zhu, et al., Multifunctional CoFe2O4/APTES/Ag Hybrids Integrating Magnetic Separation, Molecular Trapping, and Charge Transfer for Point-of-Care Surface-Enhanced Raman Scattering Detection of Anthrax Biomarkers, Anal. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.analchem.5c02502 (Multiwfn was not properly cited!)

21983 F. Mollaamin, M. Monajjemi, In Silico Alkali Metals-Based Nanoclusters for Energy Storage: Density of States Studies Towards Modeling of Novel Rechargeable Batteries, Russ. J. Phys. Chem. B, 19, 701 (2025) https://link.springer.com/article/10.1134/S1990793125700320

21984 Yu-Jen Shao, Chin-Hsuan Lin, Cha-Wen Chang, et al., Molecule-Engineered Triarylamine Polymers: Tailoring Multifunctional Optoelectrochemical and Energy-Saving Applications, Small Struct. 2025, 2500357 (2025) https://doi.org/10.1002/sstr.202500357

21985 F. Mollaamin, Alkali Metals Doped on Tin-Silicon and Germanium-Silicon Oxides for Energy Storage in Hybrid Biofuel Cells: A First-Principles Study, Russ. J. Phys. Chem. B, 19, 722 (2025) https://link.springer.com/article/10.1134/S1990793125700393

21986 Zihang Zhang, Honghui Li, Jinlong Liu, et al., Mechanistic insights into the role of N/O-doped biochar in enhanced phenolics production during biomass pyrolysis, Green Energy Environ. (2025) https://www.sciencedirect.com/science/article/pii/S2468025725002018

21987 Muhammad Bilal Ahmed Siddique, Shi-Jun Wang, Yan-Zi Yu, et al., Nonlinear optical switching in lithiated cyclo[6]carbon: external-electric-field controlled dominance and spectral characteristics, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525010625

21988 Abosede Adejoke Badeji, Kowthaman Pathmanathan, Hewa Y. Abdullah, et al., Unveiling the catalytic versatility of transition metal-doped coal char systems for hydrogen evolution reaction: a first-principles approach, Chem. Phys. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0301010425002836

21989 A. Marta Navarro-Cuñado, María J. Tapia, Sergio de-la-Huerta-Sainz, et al., In Silico Characterization of Ciwujianoside E: Structural Features, Solvation Dynamics, and Eco-Toxicological Assessment, Comput. Struct. Biotechnol. J. (2025) https://www.sciencedirect.com/science/article/pii/S200103702500306X

21990 Cheng Ye, Fangyuan Jiang, Feifei Wang, et al., Identification, sources and accumulation behavior of priority odorants discharged to surface water from stormwater systems with illicit connections, Water Res. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0043135425012199

21991 Mahabub Hasan Rocky, Fatin Hasnat Shihab, Debashis Roy, et al., Ab Initio Study of Ge-doped Boron Carbon Nitride Nanosheet for CH2O and CNCl Gas Sensing, Diamond Relat. Mater., 158, 112681 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0925963525007381

21992 Yaru Liu, Xiaohua Wang, Lintian Deng, et al., Molecular Engineering of 9-Fluorenone-Benzothiadiazole-Based Donors: Synergistic Optimization of Photovoltaic Properties in Organic Solar Cells, Eur. J. Org. Chem. (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejoc.202500453

21993 Ranajit Saha, Pratim Chattaraj, Hepta-Coordinated Vanadium Stabilized Alkaline Earth Dimers: A DFT Study, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/cp/d5cp02658j

21994 Jia-Ying Zhang, Lin-Feng Zhai, Sheng-Nan Tang, et al., Selective catalytic oxidation of sulfonamides for targeted hydroxybenzene sulfonate production via modulating surface complexes on Mn-doped Co3O4, Appl. Catal. B, 380, 125750 (2026) https://www.sciencedirect.com/science/article/pii/S0926337325007337 (Multiwfn was not properly cited!)

21995 Yong Peng, Quantum chemical study of acetic acid and water separation enhanced by 1,2,3-trimethylimidazolium dimethylphosphate, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225014059

21996 Zihang Zhang, Honghui Li, Jinlong Liu, et al., Mechanistic insights into the role of N/O-doped biochar in enhanced phenolics production during biomass pyrolysis, Green Energy Environ. (2025) https://www.sciencedirect.com/science/article/pii/S2468025725002018

21997 Natanael de Sousa Sousa, Adilson Luís Pereira Silva, Novel structures of boron and nitrogen-based nanocapsules: DFT insights, Comput. Theor. Chem., 1252, 115402 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X2500338X

21998 Ying Xie, Yuying Sun, Yawen Li, et al., Bioinspired Janus starch film with dual functionality via citral nanoemulsion-mediated interfacial self-assembly for fresh-cut fruits and vegetables preservation, Food Hydrocol., 171, 111806 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0268005X25007660

21999 Yizhi Chen, Zhiyi Wang, Xiaofan Yang, et al., Experimental and Theoretical Unraveling the Separation of An/Ln: Insights to Phenanthroline Diamide Extractant with Variations of Amide Substituent Moieties, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.5c01698

22000 Zhiyong Cui, Tianxing Zhou, Yueming Wang, et al., Relative Binding Free Energy Methods Based on the Alchemical Transformation Framework: An Effective Strategy for Predicting the Umami Recognition Threshold of Umami Peptide Derivatives, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.5c02782 (Multiwfn was not properly cited!)