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19002 Alvaro Muñoz-Castro, Peter L. Rodríguez-Kessler, [CuSn5Sb3]24- as a Dual Spherical-Spherical Aromatic Heterometallic Cluster Bridged via an Antiaromatic Cu2Sn2 Motif, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp03591g/

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19010 Xiaoxiao Liang, Shiyuan Liu, Long Deng, et al., Study on the formation mechanism and effective manipulation of polymorphs and solvates in Osimertinib-Caffeic acid multi-component crystal with distinct properties, Int. J. Pharm. (2024) https://www.sciencedirect.com/science/article/abs/pii/S0378517324013796

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19012 Wenting Xiao, Xinyan Zou, Lijun Zhang, et al., The new multidrug crystal of berberine and naringenin based on the couplet medicine of TCM: crystal structure, physicochemical property, and synergistic anti-AD effect, J. Mol. Struct. (2024) https://www.sciencedirect.com/science/article/pii/S0022286024037736

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19014 Ivana S. Veljković, Miroslavka Malinić, Dušan Ž Veljković, Evidence of Strong O-H…C Interactions Involving Apical Pyramidane Carbon Atom as Hydrogen Atom Acceptor, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp03809f/unauth

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19065 Zhi-Hao Ma, Wen-Lin Li, Li-Yan Hu, et al., Molecular recognition combined with sequential extraction of aromatics from high-temperature coal tar pitch for separating chemicals: a comprehensive study of experiment and quantum chemistry, Renewable Energy (2025) https://www.sciencedirect.com/science/article/pii/S0960148124023978

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19075 Shideng Yuan, Jiaojiao Zhang, Xinmeng Yu, et al., Molecular Mechanisms of Humic Acid in Inhibiting Silica Scaling during Membrane Distillation, Environ. Sci. Technol. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c10047

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19077 Elena Yu. Tupikina, Maria Davydova, Valeriya V. Mulloyarova, et al., Remarkably short intermolecular Se···Se contacts in Ni(II) diselenophosphinates: interplay of electrostatic and dispersion, Inorg. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qi/d4qi03204g/

19078 Kerida Ruamdee, Natthakit Singhanatkaisi, Yuthana Tantirungrotechai, Theoretical study of hydrogen/methyl chalcogenides (H2X and CH3XH, X = S, Se) adsorption on pristine/doped graphene quantum dots, Chem. Papers (2025) https://link.springer.com/article/10.1007/s11696-024-03875-8

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19081 Hang Zhang, Wen-Chuan Xie, Yuhang Yao, et al., Electrostatic Force-Enabled Microneedle Patches that Exploit Photoredox Catalysis for Transdermal Phototherapy, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.4c18211 (Multiwfn was not properly cited!)

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19084 Luqi Li, Jianzhi Xu, Ya-Ke Li, Gao-Lei Hou, Assessing the Interactions in Atmospherically Relevant Sulfuric Acid-Carboxylic Acid Clusters, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202402935

19085 Xiaolan Weng, Yuli Luo, Fei Pan, et al., Optimization by artificial neural network and modeling of ultrasound-assisted flavonoid extraction from Phyllanthus emblica L. based on deep eutectic solvents, Food Biosci. (2025) https://www.sciencedirect.com/science/article/pii/S2212429224022508

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19361 Tirth Raj Paneru, Poonam Tandon, Bhawani Datt Joshi, CONFORMATIONAL ANALYSIS WITH ELUCIDATION ON MOLECULAR STRUCTURE, ELECTRONIC PROPERTIES, AND REACTIVITY OF THE NITROGLYCERIN FROM DFT, J. Inst. Sci. Technol., 29, 117 (2024) https://nepjol.info/index.php/JIST/article/download/70127/56867

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19371 Ruijun Jiang, Tingting Qin, Yiping Wang, et al., Synthesis of a Bis-Boron/Sulfur Doped Ullazine and Direct Comparison with Its Boron/Nitrogen and Boron/Oxygen Analogues, Asian J. Org. Chem. (2025) https://aces.onlinelibrary.wiley.com/doi/abs/10.1002/ajoc.202400637

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19374 Weirong Zhou, Guoxuan Gu, Chao Liao, et al., Facets and Oxygen Vacancies Dual-engineering of CeO2-rGO Nanocomposites for Low-temperature NO2 Detection: Experimental and DFT Studies, Sens. Actuat. B (2025) https://www.sciencedirect.com/science/article/pii/S0925400525000656

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19376 Rafael Guiotti de Pádua, João Paulo Almirão de Jesus, Ana Clara dos Santos Camargo, et al., Integrating Theory and Practice in the Design of New Trisazotriaryl Compounds, Synth. Metals (2025) https://www.sciencedirect.com/science/article/pii/S0379677925000153

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19379 Lina Tan, Chunyan Deng, Jihuai Wu, et al., Double-anchored dipole buried interface enabling high-performance perovskite solar cells, Nano Energy (2025) https://www.sciencedirect.com/science/article/pii/S2211285525000400

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19382 Shuangfei Zhu, Yao Li, Zixuan Yang, et al., Molecular Design and Theoretical Study on Dioxadiazine Energetic Compounds Involving Intramolecular Hydrogen Bonds, Int. J. Quantum Chem. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.70011

19383 Youness El Bakri, Kandasamy Saravanan, Shaaban K. Mohamed, et al., Exploring Non-Covalent Interactions in Oxazolidine Derivatives: Synthesis, X-ray Diffraction, and Quantum Chemical Studies, J. Ind. Chem. Soc. (2025) https://www.sciencedirect.com/science/article/pii/S0019452225000317

19384 Darshini Gowda, D.C. Vinay Kumar, Byresh Gowda, et al., A Comprehensive Investigation of 4-(4-chlorophenyl)-3-methyl-6,7,8,9-tetrahydroisoxazolo[5,4-b]quinolin-5(4H)-one as Potential Anticancer Agent: Insights from Computational and Experimental Results Through Crystal Structure Analysis, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/pii/S0022286025001784

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19390 Rocío Durán, César Barrales-Martínez, Jocelyn Solorza, Jans Alzate-Morales, Computational Study of the 1,3-Dipolar Cycloaddition between Criegee Intermediates and Linalool: Atmospheric Implications, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c06728

19391 henghuai Feng, Miao Xie, Jialiang Lai, et al., Stereochemistry-Tuned Hydrogen-Bonding Synergistic Covalent Adaptable Networks: Towards Recycled Elastomers with Excellent Creep-Resistant Performance, Angew. Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202423712

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19393 Parnashabari Sarkar, Dipankar Das, Sourav Sutradhar, et al., Synthesis, crystal structure and study of the sulphide sensing property of Cu (II) complex of a novel dipyrazinylpyridine ligand, Inorg. Chem. Commun. (2025) https://www.sciencedirect.com/science/article/pii/S1387700325001005

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19396 Vyshnavi Vennelakanti, Mugyeom Jeon, Heather J. Kulik, Computational Investigation of the Role of Metal Center Identity in Cytochrome P450 Enzyme Model Reactivity, Biochemistry (2025) https://pubs.acs.org/doi/abs/10.1021/acs.biochem.4c00594

19397 Ting Zhang, Cai-Yue Gao, Xiao-Ni Zhao, et al., Prediction of endohedral borafullerenes X@B32C36 (X = CH4, BH4−, H2O, and NH3) with a B32C36 shell isovalent with C60, J. Mol. Model. (2025) https://link.springer.com/article/10.1007/s00894-024-06276-6

19398 Andong Xia, Yuhang Yang, Yang Li, et al., Through-Space Charge Transfer Dynamic Mechanism in V-Shaped Flexible Carbazole Aromatic Imides Dyads, Chem. Eur. J. (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202404238

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19405 Yixin Wu, Manli Huang, Lin Cheng, et al., Iridium(III) Blue Phosphors with Heteroleptic Carbene Cyclometalates: Isomerization, Emission Tuning, and OLED Fabrications, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202421664

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19413 Jingping Li, Huijie Guo, Yanan Zhong, et al., The influence of the position and quantity of thiophene or acetylene groups on the photoelectric properties of dye-sensitized solar cells, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/pii/S1386142525000605

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19415 Ling Li, Yifan Wang, Yong Wu, Effect of solvophilic monomer unit distribution on the block copolymers in RAFT-mediated dispersion polymerization-induced self-assembly, Eur. Polym. J. (2025) https://www.sciencedirect.com/science/article/pii/S0014305725000485 (Multiwfn was not properly cited!)

19416 Kexin Shen, Congcong Fan, Shengbo Ge, et al., Self-powered Wraparound (Abaxial) Droplet Deposition via a Superhydrophobic Surface Aid, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c08585 (Multiwfn was not properly cited!)

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19452 Han-xian Meng, Bin Hu, Ji Liu, et al., Mechanism insights into the role of steam in the thermal degradation of furan for hydrogen production, Int. J. Hyd. Energy (2025) https://www.sciencedirect.com/science/article/abs/pii/S036031992500343X

19453 Guo-Wei Guan, Su-Tao Zheng, Li-Ping Zhang, et al., Regulating Charge Distribution in Porphyrin-Based Polymer for Achieving Photocatalytic CO2 Conversion to CH4 or C2H6, Small (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/smll.202409575

19454 Zhongxun Tian, Qijun Zhang, Yufeng Wu, et al., Alkali Fusion Deconstruction and Rare-Earth Recovery from Hazardous Spent Fluorescent Lamp Phosphors: Experimental and Theoretical Calculations, ACS Sustainable Chem. Eng. (2025) https://pubs.acs.org/doi/abs/10.1021/acssuschemeng.4c05279

19455 Rui Chen, Bo Li, Ru-Wa Yang, et al., Structural, computational, fluorescent properties and antibacterial properties insights into perfect self-assembly of a novel ring-shaped dinuclear copper(Ⅱ) complex based on a bis(salamo)-type ligand, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/pii/S0022286025002248 (Multiwfn was not properly cited!)

19456 K.J. Rajimon, B.K. Sarojini, Pooventhiran Thangaiyan, Renjith Thomas, A Sustainable Approach to Fluorescent Chalcone Synthesis Targeting E. Coli Ribonuclease P and Bacteriophage G4: Combined Experimental and Theoretical Investigation of Photophysical and Biological Properties, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/pii/S0022286025002224 (Multiwfn was not properly cited!)

19457 Ying Qi, Yang Liu, Xia Li, et al., Innovative aminoglutethimide co-crystals: synthesis, characterization, and insights into molecular interactions, CrystEngComm (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ce/d4ce01171f/

19458 Wijitra Meelua, Tanchanok Wanjai, Jitrayut Jitonnom, Exploring the Effect of Zr:B Ratio on the Stability and Reactivity of Activated ε-Caprolactone Complexes: A DFT, QTAIM and NCI Study, J. Mol. Graph. Model. (2025) https://www.sciencedirect.com/science/article/pii/S1093326325000208

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19460 Wenle Tan, Hanlin Gan, Yue Yu, et al., Strong Soliton-Like Characteristics in Non-Fullerene Acceptors – A New Photochemical Insight for Future Molecular Design, Adv. Opt. Mater. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/adom.202402954

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19462 Zhuocheng Xie, Jialin Bai, Xiumin Yao, et al., Enhanced dry friction performance of MCMB@SiC-SiC composites via in-situ reaction-formed SiC shell layer structure., Ceramics Int. (2025) https://www.sciencedirect.com/science/article/pii/S0272884225004328 (Multiwfn was not properly cited!)

19463 Yuchen Gao, Wenlong Wu, Lei Shen, et al., Adsorption behavior and mechanism insight of organoarsenic compounds on magnetic ion exchange resin based on the combined method of DFT calculation and characterization, J. Water Proc. Eng., 70, 107029 (2025) https://www.sciencedirect.com/science/article/pii/S2214714425001011

19464 Mohamed Ghazzali, Mohamed Zakaria, New isoindoline-1,3-dione derivatives as human acetylcholinesterase enzyme inhibitor: Single crystal structures, DFT calculations and molecular docking studies, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/pii/S0022286025002145

19465 Boli Nie, Benteng Zhao, Mengge Xu, et al., Evaluating the efficacy of chemically modified pinacol as an acidic corrosion inhibitor for mild steel: A comparative study, Mater. Today Commun., 43, 111698 (2025) https://www.sciencedirect.com/science/article/pii/S2352492825002107

19466 Mei Lin, Miao Wang, Jianwang Wu, et al., Environmentally-friendly rGO/Mn nanocomposites for efficient removal of tetracycline and its degradation pathway, J. Environ. Manag., 375, 124269 (2025) https://www.sciencedirect.com/science/article/pii/S0301479725002452

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19468 Jing Huang, Zihao Li, Lei Yang, et al., A comprehensive DFT/TDDFT investigation into the influence of electron acceptors on the photophysical properties of ullazine-based D-π-A-π-A photosensitizers, Sci. Rep., 15, 3101 (2025) https://www.nature.com/articles/s41598-025-87189-z

19469 Weixiang Zhou, Yiyang Fei, Yu-Shuang Zhang, et al., Triplet-ground-state nonalternant nanographene with high stability and long spin lifetimes, Nat. Commun., 16, 1006 (2025) https://www.nature.com/articles/s41467-024-54276-0

19470 Hao Zhuo, Xinyu Dong, Quyang Liu, et al., Bamboo-inspired ultra-strong nanofiber-reinforced composite hydrogels, Nat. Commun., 16, 980 (2025) https://www.nature.com/articles/s41467-025-56340-9

19471 Yan Chen, Ming-Kun Yang, Shan-Xin Li, et al., Imidazole Cationic-Bridged Pillar[5]arene Polymer as a Recycle Adsorbent for Iodine Capture, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.4c21105

19472 Raul Guajardo-Maturana, Peter L. Rodríguez-Kessler, Alvaro Muñoz-Castro, Insights into the Planarization of Benzo-Thianthrene Rings: Relevance of Electronic and Steric Effects with Resulting Aromatic Properties, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/10.1021/acs.jpca.4c06257

19473 Kui Xiao, Da-Yong Hou, Ni-Yuan Zhang, et al., Synergistic Enhancement of Ferroptosis via Mitochondrial Accumulation and Photodynamic-Controlled Release of an Organogold(I) Cluster Prodrug, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.4c15820

19474 Ding-Heng Zhou, Shan-Yong Chen, Yan-Zhao Liu, et al., Thioketal-photocage: a universal modification strategy for constructing new photochemical tools for real-time imaging in living cells, Sci. Bulletin (2025) https://www.sciencedirect.com/science/article/pii/S2095927325000921

19475 Abdul Majeed, Sohail Anjum Shahzad, Mohammed A. Assiri, et al., Highly selective and efficient AIEE active fluorescence probe for the detection of doxycycline in biological and environmental samples with extensive DFT support, Spectrochim. Acta (2025) https://www.sciencedirect.com/science/article/pii/S1386142525001088

19476 Tamer H.A. Hasanin, Heba S.M. Abd Elhafez, Mohammed N.I. Shehata, et al., Ab initio investigation for π-hole interactions of tetrel- and aerogen-bearing molecules with multiple CO Lewis bases, Polyhedron (2025) https://www.sciencedirect.com/science/article/pii/S027753872500035X

19477 Dan Zhang, Xiaoyang Liu, Yingrui Yin, et al., Theoretical insights on the double ESIPT mechanism and fluorescence properties of H2BIo chromophore, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/pii/S1386142525001015

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19479 Ningning Xiao, Aijing Zhang, Tao Li, et al., Modulated fenton-like activity via peroxymonosulfate activation by CoxNiy-LDH: Mechanism of Co/Ni bimetallic synergy and application of catalytic membrane, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/pii/S1383586625004046

19480 Xiangyou Kong, Junxiao Wu, Shujun Ming, et al., Unveiling specific CO2 trapping sites within MOR zeolite for promoting direct air capture of CO2, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/pii/S1385894725006540

19481 Lu Xing, Qin Dai, Shenghan Wang, et al., Change in symmetry on Raman active and oscillator strength of β-carotene: Dependence on isomer type, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/pii/S0167732225001771

19482 Xu Liu, Jin Liu, Rui Li, et al., Mechanism analysis and energy-saving strengthening process of separating alcohol-containing azeotrope by green mixed solvent extraction distillation, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/pii/S0167732225001527

19483 Jufen Yan, Lu Dai, Pei Wang, et al., Eco-friendly and easily separable ZIF-8/MP composites with efficient Congo red adsorption and spent reusability as supercapacitors, Coll. Surf. A (2025) https://www.sciencedirect.com/science/article/pii/S0927775725001748 (Multiwfn was not properly cited!)

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19485 Shuzhen Zhao, Yincang Cui, Fuxiang Gao, et al., Amino acid ionic liquids for highly efficient separation of phenolic compounds from low-temperature coal tar: Experimental and mechanistic investigations, J. Mol. Liq., 423, 127001 (2025) https://www.sciencedirect.com/science/article/pii/S016773222500159X

19486 Lingshi Zeng, Yulong Zhang, Yaoting Fan, et al., Effect of Water in Coal Matrix on the Physicochemical Adsorption Process During Low-Temperature Oxidation of Coal, Combust. Sci. Technol. (2025) https://www.tandfonline.com/doi/full/10.1080/00102202.2025.2455968 (Multiwfn was not properly cited!)

19487 Lijiao Yu, Lihong Deng, Jieyu Wu, et al., Purification of crude tea tree oil through enrichment of terpinen-4-ol by in-situ formation of deep eutectic solvent, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/pii/S1383586625004034 (Multiwfn was not properly cited!)

19488 Md. Ershad Halim, Uzzal Shaha, Teruo Shinmyozu, Md. Ayub Ali, Synthesis, characterization, and charge transfer interaction of a dibromopyromelliticdiimide based [2+2] macrocycle with p-xylene molecule: a combined experimental and computational investigation, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/pii/S0022286025002522

19489 Dai-Yu Li, Jin-Ping Li, Shunsuke Yabu, et al., Ligand-Enabled Enantio- and Site-selective Remote C-H Arylation of 2-(2-Phenpropyl)pyridine Derivatives, Org. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/qo/d4qo02236j

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19491 Yi Guo, Chenhui Wang, Yao Nian, et al., Mechanisms of Oil-Soluble Viscosity Reducers in Reducing Viscosity of the Two Heavy Oils, Energy Fuels (2025) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.4c05880

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19493 Yuwei Chen, Yidong Liu, Yonggang Min, Innovative Fluorinated Polyimides with Superior Thermal, Mechanical, and Dielectric Properties for Advanced Soft Electronics, Polymers, 17, 339 (2025) https://doi.org/10.3390/polym17030339

19494 Majid Moradian, Batoul Makiabadi, Mohammad Zakarianezhad, Abdolreza Faramarzi, Evaluation of Drug Delivery Systems Based on Host–guest Interactions Between Pure/Metal-doped BN Nanotubes with Oteracil and Potassium Oteracil Anticancer Drugs, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202403589

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19496 Tao Xiong, Yingchao Chen, Qiang Peng, et al., Heterodimeric Photosensitizer as Radical Generators to Promoting Type I Photodynamic Conversion for Hypoxic Tumor Therapy, Adv. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adma.202410992

19497 Leandro Ayarde-Henríquez, Jacopo Lupi, Bernardo Ballotta, Stephen Dooley, Evans-Polanyi-like models for rapidly predicting barriers in xylopyranoses: Accelerating the development of kinetic models for hemicellulose pyrolysis, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/67936bd581d2151a02c12efa

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19509 Xiaoyue Zeng, Huirong Zhu, Haocheng Yuan, et al., Revealing structure-performance relationship of biomimetic cyclodextrin metal–organic framework composite electrolytes for dendrite-free lithium metal batteries, J. Coll. Interf. Sci., 686, 1 (2025) https://www.sciencedirect.com/science/article/pii/S0021979725001900

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19512 Peng Liao, Zhenzhong Liu, Xianchuan Xie, et al., QSAR modeling to describe n-octanol-water partition coefficients of perfluorinated/polyfluorinated alkyl compounds, Marine Pollut. Bull., 212, 117594 (2025) https://www.sciencedirect.com/science/article/pii/S0025326X25000694

19513 Dongyi Xiao, Qianyue Yu, Haifeng Yi, et al., Stabilization of [(N5)2BX]2– and [(N5)2B2X2]2– (X = H, F, Cl, Br) by Conjugation and Hyperconjugation Effects, Inorg. Chem. (2025) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.4c04865

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19515 Ghodrat Mahmoudi, Isabel Garcia-Santos, Alexander S. Novikov, et al., Synthesis and characterization of a series of lead complexes with (pyrazinyl)benzohydrazone ligand and theoretical studies of their supramolecular dimerization in solid state, Inorg. Chem. Commun. (2025) https://www.sciencedirect.com/science/article/pii/S1387700325001315

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19519 Jie Ma, Ping Zhou, Yong Liu, et al., Humic Acid with Vertical Adsorption Conformation Enhanced the Transport of Petroleum Hydrocarbon-Contaminated Colloids, Environ. Sci. Technol. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c11233

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19521 Yifan Shang, Siqi Li, Xiaopeng Zhang, et al., A Novel Chrysene-Anthracene Host Material for Enhanced Efficiency and Lifetime in Blue Fluorescent OLEDs, Adv. Opt. Mater. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/adom.202402893

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19528 Nuo Li, Xiangyu Yan, Mingyue Cheng, et al., Construction of a Microenvironment-Responsive Antibacterial Hydrogel Packed With Immunomodulatory Carbonized Polymer Dots for Periodontitis Treatment From Multiple Perspectives, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202418407

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19537 Xinyue Wang, Huijie Guo, Dawei Kang, et al., Study on the Influence of External Electric Field Control and Vibrational Quantum Effect on the Charge Separation Mechanism in Fullerene-Based Systems, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c04640

19538 Antonio Frontera, Saeedreza Emamian, Interplay of Tetrel, Hydrogen, and Halogen Bonds in F3GeOCl and HCN Complexes: A Comprehensive Theoretical Study of Dimers, Trimers, and Tetramers, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c08102 (Multiwfn was not properly cited!)

19539 Zi-xuan Yang, Shuang-fei Zhu, Hai Duan, et al., Quantum Chemistry Modeling of the Unimolecular Decomposition Mechanism and Substituent Effects of Pyrazolo-tetrazine: A Case Study of BITE-101, Energ. Mater. Front. (2025) https://www.sciencedirect.com/science/article/pii/S2666647225000041

19540 Shifan Xu, Hui Wang, Hongtu Zhao, et al., Revealing and visualizing the microscopic solution chemical molecular mechanism of β-HMX solubility in binary mixed solvents, Chem. Eng. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925001113

19541 Yihao Li, Xiaoxuan Zhang, Jiali Xie, et al., Analyzing the Linker Structure of PROTACs throughout the Induction Process: Computational Insights, J. Med. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.4c02637

19542 Miaorun Zhang, Lin Zhang, Zexing Cao, Yi Zhao, High-Symmetry Cage-like Molecule N20(C2B2)30: Computational Insight into Its Bonding and Reactivity, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/Content/ArticleLanding/2024/CP/D4CP04653F

19543 Mukesh Singh, Alok Shukla, BN-DHQ graphene-like quantum dots: Structural and electronic properties, AIP Conf. Proc., 3198, 020086 (2025) https://pubs.aip.org/aip/acp/article-abstract/3198/1/020086/3332738/BN-DHQ-graphene-like-quantum-dots-Structural-and

19544 Rui Chen, Xiaofeng Xue, Fengmao Liu, Dawei Zhen, Tailored magnetic ionic covalent organic frameworks for enhanced selective adsorption: Exploring the impact of ionic liquid phase states, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/pii/S1385894725008812 (Multiwfn was not properly cited!)

19545 Weibao Liu, Shengwen Zhou, Wen Xu, et al., Enhancement of manganese sand activation for PMS degradation of levofloxacin using Co₃O₄ quantum dots: Mechanism and application, J. Water Proc. Eng., 70, 107101 (2025) https://www.sciencedirect.com/science/article/pii/S2214714425001734

19546 Shovan Barman, Rumi Mahata, Sujata Maiti Choudhury, et al., A 3D supramolecular network built by tetranuclear Ag(I) clusters: Insights from DFT Applications and Study of Cytotoxicity, Oxidative Stress in HLCs, MCF-7 cells, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/pii/S0022286025003217

19547 Yu-Jie Kong, Wen-Xiang Chai, Zhong-Xu Wang, et al., Multi-stimuli circular dichroism responses, UV-enhanced emission in solution and circularly polarized luminescence of a pair of chiral cuprous complexes, J. Mol. Struct., 1331, 141613 (2025) https://www.sciencedirect.com/science/article/pii/S0022286025003011

19548 Pengfei Wang, Xuan Cao, Renting Li, et al., Phase Behavior and Microscopic Mechanisms of Separation of n-Hexane and Methylcyclopentane Mixtures with Deep Eutectic Solvents, J. Chem. Eng. Data (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jced.4c00650

19549 Chen Fang, Yangyang Bai, Lingyuan Ma, et al., Spatial confinement of Co-N/O nanocatalyst into hollow carbon nanosphere for water purification and its biotoxicity assessment, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/pii/S1385894725005960 (Multiwfn was not properly cited!)

19550 Naved Azum, Muhammad Nadeem Arshad, Malik Abdul Rub, et al., Density function theory (DFT), spectroscopic, and molecular docking studies of an antidepressant drug, Adv. in Life. Sci. (2025) https://submission.als-journal.com/index.php/ALS/article/view/3570

19551 Ylenia F. Rodríguez, Santiago Aparicio, Jose L. Trenzado, Properties and Intermolecular Forces of Ionic Liquid Mixtures: The Archetypical Case of [EMIM][BF4] + [EMIM][EtSO4], Ind. Eng. Chem. Res., 64, 1774 (2025) https://doi.org/10.1021/acs.iecr.4c02839

19552 Quanjie Zhong, σ-Electrons rather than π-Electrons Inducing Sensitive Nonlinear Optical Responses in Planar and Quasi-Planar Boron Clusters, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c07488

19553 Wen-Lu Wang, Zhi-Chao Zhang, Shu-Ying Huang, et al., Transformation of Distinct Superatoms to Superalkalis by Successive Ligation of Thymine Nucleobases, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c08440

19554 Shinan Liu, Houzhi Wang, Jun Yang, Influence of the Interactions of the Saturate, Aromatic, Resin, and Asphaltene Fractions on the Colloidal Structure of Asphalt: A Study Based on Molecular Simulation, J. Mater. Civil Eng. (2025) https://ascelibrary.org/doi/abs/10.1061/JMCEE7.MTENG-18986

19555 Xiqiao Yang, Liuyang Jin, Jingbo Sun, et al., Head-to-Tail Packing to Facilitate [2+2] Cycloaddition for Green Synthesis of Cyclobutane Derivatives in Specific Configuration, Authorea (2025) https://www.authorea.com/doi/full/10.22541/au.173770396.67178180
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19558 Yue-Xin Song, Zheng Wang, Ying-Hui Zhang, Enhancing charge transfer efficiency through carboxyl-modification to improve the photocatalytic activity of covalent organic frameworks for hydrogen evolution from water splitting, J. Coll. Interf. Sci. (2025) https://www.sciencedirect.com/science/article/pii/S0021979725003005

19559 Anushree Maurya, Abhay Nandan Mishra, Jayant Srivastava, et al., Drug delivery potential of γ-graphyne, 6,6,12-graphyne and γ-graphdiyne for 5-Fluorouracil: insights from DFT calculations, Compos. Interf. (2025) https://www.tandfonline.com/doi/full/10.1080/09276440.2025.2460350

19560 Zhechen Liu, Long Chen, Yaru Song, et al., Highly efficient PMS activation by synergistic effects of FeS2/CoS2 for rapid diuron degradation:Advanced Oxidation and mechanism, Environ. Res. (2025) https://www.sciencedirect.com/science/article/pii/S001393512500266X

19561 Rangarajan Nagalakshmi, Vadivel Balachandran, Badiadka Narayana, et al., Synthesis and spectroscopic characterization with topology analysis, drug-likeness (ADMET), and molecular docking of novel antitumor molecule 5-Amino-3-(4-hydroxy-3-methoxyphenyl)-1-isonicotinoyl-2,3-dihydro-1H-pyrazole-4-carbonitrile, Zeitschrift für Physikalische Chemie (2025) https://www.degruyter.com/document/doi/10.1515/zpch-2024-0735/html (Multiwfn was not properly cited!)

19562 Zhen-Wei Zhang, Da-Shuai Zhang, Wei Wang, et al., Construction of through-space charge transfer donor-acceptor coordination polymers through the combination of planar electron-deficient/rich ligands, Chin. Chem. Lett. (2025) https://www.sciencedirect.com/science/article/pii/S1001841724012270 (Multiwfn was not properly cited!)

19563 Yuan Liu, Binghui Xue, Jiadong Chen, et al., Topological Supramolecular Complexation of Metal-Organic Polyhedra for Tunable Interconnected Hierarchical Microporosity in Amorphous Form, Angew. Chem. Int. Ed. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202424238

19564 Lin Zhang, Ming Lei, Zexing Cao, The Crucial Role of Lewis Basicity of N-Heterocyclic Carbenes in the CO2 Hydroboration Reduction: Comprehensive Insights from Density Functional Theory Calculations and Microkinetic Simulations, ACS Catal., 15, 2772 (2025) https://pubs.acs.org/doi/abs/10.1021/acscatal.4c07387

19565 Muhammad Huzaifa, Muhammad Shafiq, Mohammad Nur-e-Alam, et al., First principles exploration of AlN with biphenylene network nanostructure as a potential green anode for Li-ion batteries, J. Energy Storage, 113, 115605 (2025) https://www.sciencedirect.com/science/article/pii/S2352152X25003184

19566 Zainab, Li-Jun Zhang, Cai-Cai Zhang, Haitao Yu, Reusable Solid-Form Benzimidazole-Based Supramolecular Organogelators for High Efficiency Oil Spill Recovery, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/pii/S0022286025003278

19567 Wenbin Zhong, Wang-Kang Han, Shuai Bi, et al., Regulating Benzothiadiazole-Based Covalent–Organic Frameworks to Boost Hydrogen Peroxide Photosynthesis and Pathogenic Bacterial Elimination, ACS Materials Lett., 7, 811 (2025) https://pubs.acs.org/doi/abs/10.1021/acsmaterialslett.4c02312

19568 Nuanqin Zhang, Hongwei Sun, Guangming Zhan, et al., Green Glyphosate Treatment with Ferrihydrite and CaO2 via Forming Surface Ternary Complex, Environ. Sci. Technol. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c10882

19569 Gaopan Liu, Kai Zhang, Yongjie Cao, et al., Practical and Versatile Sodium-Ion Batteries Realized With Nitrile-Based Electrolytes, Adv. Energy Mater. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/aenm.202405319

19570 Qiao-Peng Zhang, Kun Hu, Jian-Wei Tang, et al., Steroidal Adducts and Andrastin-type Meroterpenoids from the Co-culture of Two Isodon Species-Associated Endophytic Fungi, Synlett (2025) https://www.thieme-connect.com/products/ejournals/abstract/10.1055/a-2526-0356

19571 Israel B. Pimenta, Gildácio Chaves Filho, Elias G. B. Silva, et al., Synthesis and Characterization of a Strontium–Quercetin Complex and Its In Vitro and In Vivo Potential for Application in Bone Regeneration, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.4c09949

19572 Jiangnan Teng, Ran Teng, Jinyuan Jiang, et al., Mechanism of Norfloxacin Adsorption on Fe-BTC Derived from Acid Mine Drainage Sludge: Adsorption Experiments and Density Functional Theory Analysis, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.4c04941

19573 Zhao-hong Ling, Jue Zhu, Xin-xin Cao, Shu-quan Liang, NaPO2F2 additive to regulate robust electrode/electrolyte interphases for high-voltage sodium-ion batteries, J. Cent. South Univ. (2025) https://link.springer.com/article/10.1007/s11771-024-5835-9

19574 Max Dongsheng Yin, Olivier N. Lemaire, José Guadalupe Rosas Jiménez, et al., Conformational dynamics of a multienzyme complex in anaerobic carbon fixation, Science (2025) https://www.science.org/doi/abs/10.1126/science.adr9672

19575 Liu-Jie Qi, Zhao-Qi Zhang, Mujahid Iqbal, et al., Spraying-assisted layer-by-layer assembled coatings with dual self-healing ability to resist degradation and enhance endothelialization of ZE21B alloys for vascular stents, Rare Metals (2025) https://link.springer.com/article/10.1007/s12598-024-03159-w

19576 Ayesha Ghaffar, Muhammad Adnan, Zobia Irshad, et al., Advancing Heteroatom-Enhanced A-DA’D-A Pentacyclic Small Molecule-based Acceptors to Improve the Optoelectronic Characteristics for Organic Photovoltaics, J. Phys. Chem. Solids (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022369725000617

19577 Yu Wang, Xin ZhangJia Zhou, Lijuan Song, A Theoretical Study on the Mechanism of Bifunctional Brønsted Acid/Base-Catalyzed CO2-Fixation Reaction with Homoallylic Amine, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c02453

19578 Chao Shan, Zhiqiang Zhang, Junyan You, et al., A DFT mechanistic study on nickel-catalyzed arylation of amino alcohols with aryl electrophiles: insights into the origins of chemoselectivity, Catal. Sci. Technol. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cy/d4cy01460j/

19579 Tanzeela Ahmad Shah, Aftab Alam, Zainab, et al., Copper(II) complexes of 2-hydroxy-1-naphthaldehyde Schiff bases: synthesis, in vitro activity and computational studies, Future Med. Chem., 17, 313 (2025) https://doi.org/10.1080/17568919.2025.2458452

19580 Dragos Lucian Isac, Emilian Rosca, Anton Airinei, et al., Signature of electronically excited states in Raman spectra of azobenzene derivatives. Computational and experimental approaches, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525001349

19581 Yuchen Zhou, Zezhi Chen, Huijuan Gong, et al., Alumina-Supported Porphyrin Zinc as a Carbonic Anhydrase Mimic: Enhanced CO2 Hydration Catalysis, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.4c04431

19582 Mingming Yao, Shuyi Men, Kuo Yu, et al., Efficient Blue Electroluminescence Based on A Donor-π-acceptor with Pyrene Bridge: Weak Charge-transfer (CT) For High Luminescence and Considerable Exciton Utilization, Chem. Eur. J. (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/chem.202404752

15983 Sylwia Kozdra, Michiko Atsumi, Małgorzata Mozdzonek, et al., Suppression of iron oxidation problem into PVDF/PMMA composites with ceramic additives: SiO2 vs. TiO2, Polymer, 320, 128100 (2025) https://www.sciencedirect.com/science/article/pii/S0032386125000862

19584 Xiao Zhang, Long Geng, Guangyuan Liang, et al., Experimental study on solid-solid phase change energy storage materials by a facile inorganic-organic integration strategy, J. Energy Storage, 113, 115617 (2025) https://www.sciencedirect.com/science/article/pii/S2352152X25003305

19585 Koushik Baul, Niloy Roy, Sibasish Deb, et al., Enhancement of Solubility and Bioactivity of Zonisamide Through Supramolecular Inclusion With β-Cyclodextrin: A Comprehensive Analytical and Computational Study, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.202405413

19586 Xinghui Liu, Saraschandra Naraginti, Fuchun Zhang, et al., Selective Detection and Quantification of Co2+ Ions by Mesoscopic Engineering Silica-Monolithic based Circular Optical Strips, J. Environ. Chem. Eng. (2025) https://www.sciencedirect.com/science/article/pii/S2213343725003665 (Multiwfn was not properly cited!)

19587 Tao Chen, Xiaojie Wang, Hanyue Su, Low-frequency vibrational modes and weak interactions of 4-hydroxybenzoic acid and methylparaben studied by terahertz spectroscopy combined with solid-state density functional theory, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/pii/S0022286025002728

19588 Tao Xiao, Lingli Liu, Huan Liu, et al., Highly rechargeable aqueous Sn-metal-based hybrid-ion batteries, Joule (2025) https://www.cell.com/joule/fulltext/S2542-4351(25)00001-7

19589 Ziyu Chen, Qianxin Long, Wen Li, et al., A flexible polycyclic chemosensor for simultaneous discernment of Ni2+ and Cd2+ depending on distinct coordination modes, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/pii/S1386142525001362

19590 Ye-Ting Wang, Yu Chai, Xiao-Ping Zheng, et al., Pretreatment of tea stem by biocompatible ionic liquids for enhanced enzymatic hydrolysis of cellulose and formation of UV-blocking chitosan film, Food Chem. (2025) https://www.sciencedirect.com/science/article/pii/S0308814625004224

19591 Shu-Long He, Guo-Bin Wang, Xue-Li Cheng, et al., Aggregation-induced emission–twisted intramolecular charge transfer-activated fluorescent probe for analyzing mitochondrial viscosity in cells and zebrafish, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/pii/S1386142525001374

19592 Fuqiang Chen, Chenghua Zhang, Shiqing Zhang, et al., Computational Modeling of the Enzymatic Achmatowicz Rearrangement by Heme-Dependent Chloroperoxidase: Reaction Mechanism, Enantiopreference, Regioselectivity, and Substrate Specificity, J. Chem. Inf. Model. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.4c01658

19593 Shuaishuai Yan, Hao Liu, Yang Lu, et al., Selectively fluorinated aromatic lithium salts regulate the solvation structure and interfacial chemistry for all-solid-state batteries, Sci. Adv. (2025) https://www.science.org/doi/full/10.1126/sciadv.ads4014

19594 Soni Shukla, Prince Trivedi, Pulkit Sharma, et al., Structural studies, DFT based computational analysis and inhibitory potential of 2H-pyrido[1,2-a] pyrimidine-2,4(3H)-dione and 4-hydroxy-1,8-naphthyridin-2(1H)-one against MEK2, Spectrosc. Lett. (2025) https://www.tandfonline.com/doi/full/10.1080/00387010.2025.2455480

19595 LUO Ying, CHEN Yin-bo, LI Gang, et al., Screening, Preparation, Structural Characterization, Evaluation and Solubility Prediction of Relugolix Complexes with Heterocyclic Co-formers, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025002984

19596 Adeel Mubarik, Faiza Shafiq, Xue-Hai Ju, DFT and TD-DFT Study of Benzodithiophene-Based Donor Materials with Enhanced Optoelectronic Attributes for Organic Solar Cells, ChemistrySelect, 10, e202401831 (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202401831

19597 Fan Yang, Xudong Zhang, Yugao Wang, et al., Malonic acid-based deep eutectic solvents for the extraction of nitrogen-containing heterocyclic basic compounds from coal tar: Experimental and molecular mechanistic insights, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/pii/S1383586625004800

19598 Miao Zuo, Xiaoyu Zheng, Wenrong Che, et al., Insight into 5-hydroxymethylfurfural synthesis and separation from the aqueous solvent with ion exchange resin catalysts, mechanisms, and theoretical calculations, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/pii/S1383586625005015 (Multiwfn was not properly cited!)

19599 Wen-Li Guan, Qing-Ling Su, Yue Hu, et al., Fluorescent sensor based on an anthracene functionalized pillar[5]arene for efficient detection of Vc in real sample and cell, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/pii/S0022286025003023

19600 Mengqi Zhu, Xiaoyi Teng, Xuran Li, et al., Ameliorating lithium deposition regulation via alloying lithiophilic zinc metal for stable lithium metal batteries, Chem. Eng. J., 506, 160150 (2025) https://www.sciencedirect.com/science/article/pii/S1385894725009556

19601 Yingchen Duan, Hairihan Sude, Shiqi Pei, et al., Theoretical study on acridine-thioxanthene bridged TADF molecules presenting TSCT and TBCT features and the design for full-color emission, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/pii/S1386142525001507

19602 Raghad Mowafak Al‑Mokhtar, Haydar Mohammad‑Salim, Muheb Algso, Mechanistic study of nitrone and maleimide [3 + 2] cycloaddition: a combined DFT, BET study, docking, and ADMET approach from the MEDT perspective, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02455-0

19603 Xie Xinying, Sun Yueying, Fu Xiaoxu, et al., Adsorption mechanism of modified biochar on typical alkyl and chlorinated organophosphorus flame retardants, J. Ecol. Rural Environ. (2025) https://doi.org/10.19741/j.issn.1673-4831.2024.0680

19604 ОКМАНОВ Р.Я., МАХМУДОВ У.С., ЗИЯЕВ А.А., et al., ИНТЕЗ И СТРУКТУРА АЛКИЛПРОИЗВОДНЫХ 5-(2,4-ДИХЛОРФЕНИЛ)-1,3,4-ОКСАДИАЗОЛ-2-ТИОНА И ОЦЕНКА АРОМАТИЧНОСТИ ОКСАДИАЗОЛЬНОГО КОЛЬЦА, статья в журнале - научная статья (2025) https://www.elibrary.ru/item.asp?id=75082094

19605 Yu Wang, Zi-Xuan Chen, Zhong-Zhong Huo, et al., Efficient Orange and White Circularly Polarized Electroluminescence from Inherently Chiral Thermally Activated Delayed Fluorescence Materials, Adv. Opt. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adom.202403242

19606 Huanhuan Zhang, Jun-Yu Dong, Xuke Tang, et al., Rational Design and Engineering of Conducting Polymers for Chemical Enhancement in Raman Scattering, Adv. Opt. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adom.202402673 (Multiwfn was not properly cited!)

19607 Feofanov Mikhail, Daubner Gerrit Martin, Saltalamacchia Andrea, et al., Discovery and optimization of a guanylhydrazone-based small molecule to replace bFGF for cell culture applications, BioRxiv (2025) https://doi.org/10.1101/2025.01.30.635029

19608 Walid Taouali, Amel Azazi, Rym Hassani, et al., Exploring the impact of cyano substitutions in non-fullerene acceptors for enhanced organic solar cell performance: A DFT and TD-DFT investigation, Comput. Theor. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25000386

19609 Zhihui Gu, Mengjie Bo, Zikai Gao, et al., Theoretical study on fused 1,2,3,4-tetrazine-1,3-dinitroxide derivatives under external electric field, J. Mol. Model. (2025) https://link.springer.com/article/10.1007/s00894-025-06289-9

19610 Xue Jiang, Yang Zeng, Yujun Si, Lijun Yang, Discovery of iron-oxo-catalyzed oxidation of fluorophenyl systems to carbonyls or epoxides: reactive intermediates determined mechanism, J. Mol. Model., 31, 72 (2025) https://link.springer.com/article/10.1007/s00894-025-06295-x

19611 Qitong Wang, Tianze Wang, Hui Chi, et al., Scalable all-organic polymer dielectrics for high-temperature film capacitors with construction of deep-trap level and cross-linking network, Chem. Eng. J., 506, 160204 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725010095 (Multiwfn was not properly cited!)

19612 Meng Wei, Haihua Wang, Chaoxian Chen, et al., Conductive, adhesive, and biocompatible hydrogel sensor based on zwitterionic for effective wound healing and monitoring, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S138589472501040X (Multiwfn was not properly cited!)

19613 Zoran Glasovac, Davor Margetić, Ivana Antol, Molecular and Electronic Structure and Properties of the Single Benzene-Based Fluorophores Containing Guanidine Subunit, J. Comput. Chem., 46, e70054 (2025) https://doi.org/10.1002/jcc.70054

19614 Lingyan Long, Yu Dai, Yingnan Cao, et al., Boosted Lithium Storage on a Small Organic Molecule Cathode with Ether and Hydroxyl Modification, ACS Appl. Energy Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsaem.4c02862

19615 Jiawei Li, Peng Wang, Dun Zhang, Xiufen Liao, Unraveling the anti-biofouling mechanisms of slippery liquid-infused porous surface from molecular interaction perspective, J. Coll. Interf. Sci., 686, 785 (2025) https://www.sciencedirect.com/science/article/pii/S0021979725003340

19616 Yan Xu, Kang Xue, Yi Chen, et al., Mechanism of High Hydrocarbon-Fuel-Gelation Performance of Ultralow-Concentration Bis-urea-Based Gellants, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.4c05128

19617 Jian Liu, Jie Tian, Rui Liu, et al., Screening heat-resistant energetic molecules via deep learning and high-throughput computation, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/pii/S138589472501023X

19618 Xinyu Zhang, Rutian Sun, Daming Zeng, et al., Cu-catalyzed Bilateral Linkage of Sulfenamides for the Construction of Cyclic Sulfilimines, Eur. J. Org. Chem. (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejoc.202401467

19619 Eric T. Baxter, Wenjin Cao, Difan Zhang, et al., Influence of counterion substitution on the properties of imidazolium-based ionic liquid clusters, J. Chem. Phys., 162, 054308 (2025) https://pubs.aip.org/aip/jcp/article/162/5/054308/3333546

19620 Esmail Vessally, Bayan Azizi, Qusay Husam Aziz, et al., DFT, TD-DFT, QTAIM and NBO investigations of the interaction between sulfur mustard and metal porphyrins induced in carbon nanocone (M-PCNC, M = Fe2+ and Mg2+), J. Sulfur Chem. (2025) https://www.tandfonline.com/doi/full/10.1080/17415993.2025.2457347

19621 Xiaolin Chen, Shuaiting Yan, Rui Zhang, Chuangang Ning, Probing electronic and vibrational structures of TaCn−/0 (n = 2–4) using high-resolution photoelectron spectroscopy and theoretical calculations, J. Chem. Phys., 162, 054304 (2025) https://pubs.aip.org/aip/jcp/article-abstract/162/5/054304/3333542/Probing-electronic-and-vibrational-structures-of

19622 Ricardo Pino−Rios, Exploring Local Reactivity of Large Systems through Combining Conceptual DFT and the GFN2-xTB Method, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c05879

19623 Lulu Deng, Shuang Yang, Hailong He, et al., A “polymer-to-polymer” recycling of PET by the dissolution-precipitation strategy, J. Environ. Chem. Eng., 13, 115684 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2213343725003793 (Multiwfn was not properly cited!)

19624 Wenxuan Sun, Fulong Zhu, Wei Guo, Yongzhu Fu, Molecular Evolution of Target Organosulfur Enables High-Performance Aqueous Zinc Batteries, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.4c14751

19625 Yu-Hua Guo, Zhen Wang, Ming-Tian Zhang, Structure-Induced Reversing Basicity of α-Anionic Fischer Carbenes, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c03621

19626 Guangxiong Hu, Meilin Guo, Qi Li, et al., The substituent effect on the ESIPT and antioxidant activity of dual proton-transfer-site salicylaldehyde azine derivatives, Chem. Phys. Lett. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009261425000739

19627 Moses M. Edim, Njok N. Okam, Nguuma I. Gber, et al., Insilico evaluation of the therapeutic effects of N1-(5-(3-imino-2,4a-dihydro-3Hbenzo[f]chromen-2-yl)-1,3,4-thiadiazol-2-yl)-N10-(5-(3-imino-3Hbenzo[f]chromen-2-yl)-1,3,4-thiadiazol-2-yl)decanediamide as Anti- Hepatitis B and C agent, Polytechnic Journal (2025) https://polytechnic-journal.epu.edu.iq/cgi/viewcontent.cgi?article=1843&context=home

19628 Junhao Long, Jiayue Lu, Liheng Chen, et al., Lignin Ultrafiltration Fractionation and Self-Assembly to Monodisperse Nanoparticles for Photonic Materials, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.4c11260

19629 Qingyun Peng, Wenjia Huang, Xiao Zhang, et al., Structurally Diverse New Metabolites from Three Hadal Trench-Derived Microorganisms, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.4c11083

19630 Shini Yang, Peiqing Yang, Wenxin Wang, et al., A normalization strategy of cyanidin-3-diglucoside-5-glucoside recovery from red cabbage byproduct, J. Cleaner Prod. (2025) https://www.sciencedirect.com/science/article/pii/S0959652625003154

19631 Zhenpeng Zhang, Chong Li, Yanlei Shang, et al., Theoretical investigation on unimolecular decomposition network of -propylamine with advanced kinetic methods, Combust. Flame, 274, 113996 (2025) https://www.sciencedirect.com/science/article/pii/S0010218025000343

19632 Rui Lei, Wenjun Wang, Guan Li, et al., Supramolecular interactions-driven aggregation to prepare lipoic acid-bioadhesives for seawater-immersed wounds, J. Nanobiotech. (2025) https://link.springer.com/article/10.1186/s12951-025-03175-7 (Multiwfn was not properly cited!)

19633 Can Xu, Xin Chen, Pengwei Li, Quantum Chemical Calculation on ScCl3-NaCl-KCl Molten Salt System, Current Analytical Chemistry (2025) https://www.eurekaselect.com/article/143239 (Multiwfn was not properly cited!)

19634 G.F. Nivetha, M. Srinivasan, M. Mohan, et al., Enhancing drug delivery efficacy of antiretroviral drug Zalcitabine through silver/gold/platinum loaded silica nanocomposites: Surface modifications, molecular interactions, and computational insights., Coll. Surf. A, 711, 136366 (2025) https://www.sciencedirect.com/science/article/pii/S0927775725002675

19635 Д. М. Иванов, Е. А. Кайгородов, Н. С. Солдатова, П. С. Постников, ОКСОХАЛЬКОГЕНАТЫ ДИБЕНЗИОДОНИЯ – СИНТЕЗ И СУПРАМОЛЕКУЛЯРНАЯ ОРГАНИЗАЦИЯ, XXV Международная конференция «Химия и химическая технология в XXI веке» (2025) https://earchive.tpu.ru/bitstream/11683/83126/1/conference_tpu-2024-C27_V1.pdf (Multiwfn was not properly cited!)

19636 Tingting Zhang, Zijian Ma, Xingguo Wei, et al., Demetallization from crude oil using spherical polyelectrolyte brushes synthesized via emulsifier-free polymerization with the assistance of DFT, Fuel, 388, 134564 (2025) https://www.sciencedirect.com/science/article/pii/S0016236125002881

19637 Arzoo Rai, Samudro Ghosh, Siddhi Kediya, et al., Excited state intramolecular proton transfer as a consequence of excited state aromaticity changes, Mol. Phys. (2025) https://www.tandfonline.com/doi/full/10.1080/00268976.2025.2451053

19638 Saeed Rehman, Hongjuan Sun, Mudassir Hanif, et al., Environmentally friendly nitrogen doped paired mineral-carbon for catalytic degradation of diethyl phthalate and crop damage mitigation, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/pii/S138589472501126X

19639 Daoguang Teng, Zhifang Lv, Ning Wang, et al., Ligand geometry matters: Comparative study of linear and annular chelating ligands in tailored magnetic chitosan for Cu(II) removal, Int. J. Biol. Macromol., 303, 140687 (2025) https://www.sciencedirect.com/science/article/pii/S014181302501236X

19640 Yu Cai, Ke Lu, Imran Murtaza, Ming Liu, et al., High-Performance Electrochromic Polymers Enabled by Side-Chain Engineering for Intelligent Windows and Supercapacitors, Eur. Polym. J., 228, 113796 (2025) https://www.sciencedirect.com/science/article/pii/S0014305725000849 (Multiwfn was not properly cited!)

19641 Ru Deng Luo, Li JunWen, Hao Chen, et al., Study of structures, electronic and spectral properties of anionic AuMgn− (n = 2–12) clusters, Eur. Phys. J. Plus (2025) https://link.springer.com/article/10.1140/epjp/s13360-024-05908-3

19642 Yan Zhang, Yong Sheng Yang, Shi Jia Zhao, et al., Computational insights into asymmetric cross-aldol carboligation in choline chloride/ethylene glycol deep eutectic solvents, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d4cp04314f/

19643 Caio Raphael Vanoni, Rayane Bueno Goularte, Adriano Rogério Silva Lima, et al., An alumina-modified glassy carbon electrode: a robust platform for accurate nimodipine detection in pharmaceutical applications, Anal. Methods (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ay/d4ay01979b/

19644 Alexandra V. Krivitskaya, Igor V. Polyakov, Maria G. Khrenova, Molecular mechanism of nitrocefin hydrolysis by the L1 metallo-β-lactamase: a benchmark study, Mol. Phys. (2025) https://www.tandfonline.com/doi/full/10.1080/00268976.2025.2456688

19645 Yuxiao Han, Jian Fu, Shuyuan Deng, et al., Aggregation Behavior of Asphaltenes in Heavy Oil and Its Influencing Factors: A Multiscale Study Based on Molecular Dynamics Simulations and Quantum Chemical Calculations, SPE J. (2025) https://doi.org/10.2118/224433-PA

19646 Yi Zhou, Shujiang Liu, Yuqiang Sheng, et al., Impact of Ligand in Nickel-Based Metal–Organic Frameworks on Selectively Adsorbing 85Krypton from N2-enriched Radioactive Off-Gas, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.4c04649 (Multiwfn was not properly cited!)

19647 Jianhui Zhong, Hai Liu, Xiaobin Du, et al., Performance comparison and mechanism analysis of pre-separation-column multi-stage heat exchange and heat pump distillation based on methyl methacrylate purification process design, Sep. Purif. Technol., 363, 131955 (2025) https://www.sciencedirect.com/science/article/pii/S1383586625005520 (Multiwfn was not properly cited!)

19648 Annum Ahsan, Ahmed Lakhani, Khurshid Ayub, Encapsulation of ionic liquids in the cavity generated by assembled belt[14]pyridine units – A theoretical study, Coll. Surf. A (2025) https://www.sciencedirect.com/science/article/pii/S0927775725002705

19649 Prachi Bhatia, Priyanka Das, Dheeraj Kumar, N-Alkylation of 4-Hydroxy-3,5-Dinitropyrazole: A Facile Route for the Synthesis of Insensitive Energetic Materials, Prop. Explos. Pyrotech. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/prep.12022 (Multiwfn was not properly cited!)

19650 Xin-Feng Li, Nian-Tao Yao, Zhen Shao, et al., Switching the Multiple Function Channels in 2D Hofmann-Type Coordination Polymers, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c05057

19651 Chenzhou Wang, Yiye Lu, Yangyue Wei, et al., Mechanistic insights into the role of deep eutectic solvent toward enhanced production of monophenols from bagasse lignin, Int. J. Biol. Macromol. (2025) https://www.sciencedirect.com/science/article/pii/S0141813025013170

19652 Wanting Wang, Yuke Zuo, Ziqing Xi, et al., Efficient molecular recognition of polycyclic aromatic hydrocarbons by X-diimide-pillar[4,6]arenes, Comput. Theor. Chem., 1246, 115127 (2025) https://www.sciencedirect.com/science/article/pii/S2210271X25000635

19653 Javed Iqbal, “Tailoring Electronic Structure and Charge Transport in Carbazole-Based Small Donors: Bi-functional Acceptor Strategy for Efficient Bulk Heterojunction Organic Solar Cells”, J. Phys. Chem. Solids (2025) https://www.sciencedirect.com/science/article/pii/S0022369725000630 (Multiwfn was not properly cited!)

19654 Dušica Krunić, Stevan Armaković, Andrijana Bilić, et al., Understanding the interactions between PMMA polymer and common industrial gasses: a computational xTB, DFT, SAPT and MD study, Mol. Phys. (2025) https://www.tandfonline.com/doi/abs/10.1080/00268976.2025.2456108

19655 Hao Yu, Qibo Zhao, Kunhua Wang, Theoretical Study on Interaction of Fluorine-Containing Compounds Involving the Fourth Period Metal Elements With N-base: Comparison With Halogen Bonds, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202401049

19656 Shuo Liu, Hongli Chao, Meishan Guo, et al., Biomimetic construction of multi-enzyme reactor through artificial antibody-antigen-directed immobilization for cascade catalytic conversion of cellulose to gluconic acid, Food Chem. (2025) https://www.sciencedirect.com/science/article/pii/S0308814625005138 (Multiwfn was not properly cited!)

19657 Fangxia An, Fang Li, Shengyuan Deng, et al., Fluorescence sensor array based on covalent organic frameworks and QSAR study for identification of organic pesticides, Microchem. J. (2025) https://www.sciencedirect.com/science/article/pii/S0026265X25003406

19658 Xueqi Duan, Xing Li, Qingya Yang, A colorimetric sensor of functionalized gold nanoparticles for the identification of copper and magnesium ions based on SPR and Gaussian calculations, Microchem. J. (2025) https://www.sciencedirect.com/science/article/pii/S0026265X25003340

19659 Huating Jiang, Jinming Ma, Mi Zhang, et al., Calcium carbonate self fixed crayfish shell composite biochar for removing tetracycline from water, Coll. Surf. A (2025) https://www.sciencedirect.com/science/article/pii/S0927775725002729

19660 Bin Huo, Xiao-Ling Guan, Caixia Yuan, Yan-Bo Wu, Ca@Pb12: A Viable All-Main-Group-Metal Endofullerene That Imitates the Transition Metals, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c05250

19661 Xu Long, Tingyu Liu, Shuting Zhang, et al., Measurement of density, viscosity and vapor pressure of tetrakis(trimethylsiloxy)silane, 3-ethenyl-1,1,1,5,5,5-hexamethyl-3-[(trimethylsilyl)oxy]trisiloxane and (γ-chloropropyl)tri(trimethylsiloxy)silane, Fluid Phase Equil. (2025) https://www.sciencedirect.com/science/article/pii/S0378381225000378

19662 Min Ding, Long Zhao, Xin Xing, et al., Insight into the Dissolution Behavior of Benzimidazole in 19 Monosolvents: Solubility, Characterization, Determination, Analysis, and Model Correlation, J. Chem. Eng. Data (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jced.4c00450

19663 Bin Chen, Tian-Tian Feng, Da-Gang Zhou, Li-Jun Yang, Mechanisms of C(sp3)-H Functionalization of Acetonitrile or Acetone with Alkynes: A DFT Investigation, J. Chem. Inf. Model. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jcim.4c02136

19664 Yixuan Bai, Xin Wang, Ali Shamshad, et al., A Cross-Linked Polymer Coating Strategy to Enhance the Performance of NaNi0.33Fe0.33Mn0.33O2 Cathode for Sodium-Ion Batteries, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.4c05017

19665 Ping Li, Qingqing Yang, Peng Zhang, et al., Fan-Shaped Extending Conjugation Strategies for Achieving Narrowband Emissions of Boron–Nitrogen-Based Molecules, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c08377

19666 Hongwei Xu, Xiaxia Chen, Chao Liu, et al., Synergistic removal of chromium(VI) and tetracycline by porous carbon sponges embedded with MoS2: Performance and radical mechanism of piezoelectric catalysis, J. Coll. Interf. Sci. (2025) https://www.sciencedirect.com/science/article/pii/S0021979725003765 (Multiwfn was not properly cited!)

19667 Francesca Fasulo, Aarón Terán, Michele Pavone, Ana B. Muñoz-García, Revisiting Oxygen Transport Features of Hemocyanin with NEVPT2 Level QM/MM Calculations, J. Chem. Theory Comput. (2025) https://pubs.acs.org/doi/full/10.1021/acs.jctc.4c01668

19668 Junho Bae, Myeongjun Kim, Sumin Oh, et al., Enhanced Corrosion Stability and Cycling Performance of Dual-Salts Polymer Electrolytes for Li-metal Polymer Batteries, Energy Storage Mater. (2025) https://www.sciencedirect.com/science/article/pii/S240582972500090X (Multiwfn was not properly cited!)

19669 Nairong Yang, Xinyu Lin, Xiaomei Zheng, et al., Fluorine-fluorine interaction-driven colorimetric sensor for PFOA-sensitive detection using F-functionalized Ce-UiO-66-NH2 MOF with oxidase-like activity, Microchim. Acta (2025) https://link.springer.com/article/10.1007/s00604-025-07014-2

19670 Caidong Shuang, Chong Chang, Pingping Sun, et al., Electron-donating substituents allow boosted fluorescence emission wavelengths of Dihydropyridopyrazine functionalized xanthene, Chem. Phys. (2025) https://www.sciencedirect.com/science/article/pii/S0301010425000424

19671 Yanda Jiang, Ning Ding, Qi Sun, et al., Modular Assembly Drives Synthesis of High-Energy Linked/Fused Molecules, Org. Lett. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.orglett.4c04599

19672 Arzoo Hassan, Andleeb Mehmood, Umer Younas, Xiaoqing Tian, In-depth electronic behavior of pentagraphene and pentagonal-silicene sheets for DNA nucleic-base detection: implications for genetic biomarker sensing, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp04344h/ (Multiwfn was not properly cited!)

19673 Hui Li, Fang Liu, Ge Zhang, et al., Merging PEDOT and polyaniline for cost-effective yet high performance flexible electrochromic-supercapacitor dual device, J. Power Sources, 633, 236435 (2025) https://www.sciencedirect.com/science/article/pii/S037877532500271X (Multiwfn was not properly cited!)

19674 Xianyun Ma, Bowen Zhu, Zuopeng Li, et al., Environmentally friendly synthesis of quasi-MIL-100(Fe) with modulation defects for efficient Fenton-photo degradation of ciprofloxacin, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/pii/S1383586625005878

19675 Luz Diego, David Arias-Olivares, Diego V. Moreno, et al., How the Orientation of BN Units Influences the Aromaticity of Some Iminobora-Benzenes, ACS Omega (2025) https://pubs.acs.org/doi/full/10.1021/acsomega.4c09769

19676 Hong Tu, Bihong Tian, Zhichao Zhao, et al., Research on the influence of g-C3N4 microstructure changes on the efficiency of visible light photocatalytic degradation, Water Res. X, 28, 100315 (2025) https://www.sciencedirect.com/science/article/pii/S2589914725000143

19677 Shijie Pan, Jun Yan, Weitang Li, et al., Too Persistent to Resist: Aromaticity in 16e Osmapentalene Radicals Survives Regardless of Redox, Chemistry, 7, 22 (2025) https://doi.org/10.3390/chemistry7010022

19678 Qiu Hongxin, Sun Xiaohao, Wu Bozeng, et al., Effect of iron substitution on the coordination properties of sphalerite, Miner. Eng., 224, 109192 (2025) https://www.sciencedirect.com/science/article/pii/S0892687525000202

19679 Yongjun Wei, Feiping Lu, Xinqi Ai, et al., Mechanistic Study of Lewis Base Groups Enhancing the Performance of Perovskite Solar Cells, J. Alloys Comp. (2025) https://www.sciencedirect.com/science/article/pii/S0925838825006346 (Multiwfn was not properly cited!)

19680 Jiabei Xu, Xingzhi Wu, Wenfa Zhou, et al., Fused-ring electron acceptor molecules with a narrow bandgap for near-infrared broadband ultrafast laser absorption, Mater. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qm/d4qm01076k/

19681 Guoqing Cheng, Takuya Hayashi, Xinyi Fu, Naoki Komatsu, et al., Optical resolution of single-walled carbon nanotubes through wrapping with chiral metal coordination polymers followed by interlocking with metal-tethered tetragonal nanobrackets, Carbon (2025) https://www.sciencedirect.com/science/article/pii/S0008622325001186

19682 Brodie W. Bulcock, Yit-Heng Chooi, Gavin R. Flematti, SpectroIBIS: Automated Data Processing for Multiconformer Quantum Chemical Spectroscopic Calculations, J. Nat. Prod. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jnatprod.4c01321

19683 Jinling Chen, Jiajun Du, Jingyu Cai, et al., Lewis Base Strategy for Crystallization Control and Buried Interface Passivation on Hydrophobic PTAA Substrate for Efficient Tin–Lead Perovskite and All-Perovskite Tandem Solar Cells, ACS Energy Lett., 10, 1117 (2025) 2025

19684 Jingping Li, Huijie Guo, Yanan Zhong, et al., Theoretical study of novel xanthene-linked L-(D-π-a)2-type double-anchored dyes for dye-sensitized solar cells: Effects of π bridge length and TiO2 adsorption pattern, Comput. Theor. Chem., 1246, 115125 (2025) https://www.sciencedirect.com/science/article/pii/S2210271X25000611

19685 Jingxiao Ren, Minghao Wang, Kai Ma, et al., Odd-Even Law of Solvent Modulated Supramolecular Chirality in Glutamide based Gels, Coll. Surf. A (2025) https://www.sciencedirect.com/science/article/pii/S0927775725002699

19686 Ya Qing Zhang, Cui-Cui Yang, Li Li, Wei Quan Tian, Megamerger of porphyrin (phthalocyanine) with azulene based graphene nanosheet for high-performance nonlinear optical materials, Mater. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qm/d4qm01074d/

19687 Till Erik Sawallisch, Susanne Margot Rupf, Abdullah Abdulkader, et al., [Tc(NO)Cl2(PPh3)2(CH3CN)] and Its Reactions with 2,2′-Dipyridyl Dichalcogenides, Molecules, 30, 793 (2025) https://doi.org/10.3390/molecules30040793

19688 D. Jagadeeswara Rao, Shiek Rameeza Begum, G.V.Gaurav, et al., Spectroscopic studies and DFT studies to unreval the structural and vibrational insights of (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol, Oeil Res. J., 23, 24 (2025) https://oeilresearch.com/wp-content/uploads/2025/01/3-ORJ1554.pdf

19689 Rimsha Mujahid Ahmed, Muhammad Adnan, Zobia Irshad, et al., Molecular Designing and Simulation-Driven Exploration of Benzotrithiophene-Based Semiconductors for Organic Photovoltaics, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202402291

19690 Yoshimasa Wada, Eri Matsuo, Yusuke Sunada, Effects of Heavier Congeners on the Structural and Photophysical Properties of Visible-Light-Absorbing Dinuclear Complexes of Group-12 Elements, Eur. J. Inorg. Chem., e202400666 (2025) https://doi.org/10.1002/ejic.202400666

19691 Chaoyong Wang, Gan Yong, Yanbin Li, et al., Structures and Electronic Properties of TMPb16−/0/+ (TM = Sc, Y, Ti, Zr, Hf) Clusters, Int. J. Quantum Chem., 125, e70016 (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.70016

19692 Xiaofei Niu, Xinwen Ou, Shizhe Ren, et al., Circularly Polarized Luminescence Inversion in AIE-Active Crystal Enabled by Solvent-Induced Transition Dipole Moment Regulation, Aggregate, e70003 (2025) https://doi.org/10.1002/agt2.70003

19693 Jiangyi Tong, Haiyang Li, Rui Jin, et al., KCl Supported by γ-Al2O3 for Selective Adsorption of Gaseous Oxidized Mercury: Flue Gas Influence and Application, Asia-Pacific J. Chem. Eng. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/apj.70001

19694 Lam H. Nguyen, Thanh N. Truong, A COMPUTATIONAL DESIGN OF COVALENTLY BONDED MIXED STACKING COCRYSTALS, ChemPlusChem (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cplu.202500028

19695 Bin Huang, Liukun Li, Yanqiu Ma, et al., Research on Al12C12 as a gas sensor for detecting of CH4, CO, H2, NO and NH3 based on density functional theory, J. Nanopart. Res. (2025) https://link.springer.com/article/10.1007/s11051-024-06204-y (Multiwfn was not properly cited!)

19696 Chetan, N. Vijayan, Kiran, et al., Study on benzimidazole single crystal: mechanical, optical, thermal characteristics and theoretical analyses for optoelectronic applications, J. Mater. Sci. (2025) https://link.springer.com/article/10.1007/s10854-025-14337-6

19697 Tianfeng Zhou, Haotian Duan, Beibei Li, et al., The interaction mechanism of polycarboxylate and β-naphthalene sulfonate superplasticizers: Synergistic adsorption rather than competitive adsorption, Cement Concrete Res., 191, 107811 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0008884625000304 (Multiwfn was not properly cited!)

19698 Aycha Jellali, Amel Haouas, Najla Karâa, et al., Noncovalent Interactions and Physicochemical Properties of an 8-Hydroxyquinolinium-Bromoferrate (III) Hybrid Material: Experimental and Computational Approaches, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.202404703

19699 Molecular Design, DFT Study and Optoelectronics Properties of Several DSSCs Sensitizers Based on Different Donor Groups, J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04159-4

19700 Chunyan Zhao, Xilin Lai, Dawei Liu, et al., Molecular-dipole oriented universal growth of conjugated polymers into semiconducting single-crystal thin films, Nat. Commun., 16, 1509 (2025) https://www.nature.com/articles/s41467-025-56757-2 (Multiwfn was not properly cited!)

19701 Zhaoming He, Hai Bi, Baoyan Liang, et al., Frontier molecular orbital weighted model based networks for revealing organic delayed fluorescence efficiency, Light: Science & Applications, 14, 75 (2025) https://www.nature.com/articles/s41377-024-01713-w

19702 Jiaxin Wang, Gui-Juan Cheng, Henry N. C. Wong, Xiao-Shui Peng, Computational Analysis of Diastereoselectivity and Carbene Reactivity in Pt- and Au-Catalyzed 1,5-Enyne Cycloisomerization to Bicyclo[3.1.0]hexane, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c02626

19703 Yuanchao Li, Yan Wang, Xiliang Yan, DFT Study of Boron Nitride Nanotubes Modified with Metal Oxide Clusters (CrO3, MoO3, and WO3) as Sensing Materials for Acetone Detection, ACS Appl. Nano Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsanm.4c07024

19704 Laura Spies, Alexander Biewald, Laura Fuchs, et al., Spatiotemporal Spectroscopy of Fast Excited-State Diffusion in 2D Covalent Organic Framework Thin Films, J. Am. Chem. Soc., 147, 1758 (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.4c13129

19705 Weiwen Zhuang, Waiming Chong, Junzhi Liu, Nonalternant Extension of Multiple Resonance Emitter via Palladium-Catalyzed [5+2]-Annulation, Org. Mater. (2025) https://www.thieme-connect.com/products/ejournals/pdf/10.1055/a-2531-9798.pdf

19706 Blessing D. Peter, Qiuhao Yi, Chaonan Cui, et al., An [Ag3(dppy)2(NO3)3]n Cluster Polymer with Narrowing Fluorescence, iScience (2025) https://doi.org/10.1016/j.isci.2025.111982

19707 Dmytro S. Nesterov, Oksana V. Nesterova, Olena E. Bondarenko, Armando J. L. Pombeiro, Phenoxazinone Synthase-like Catalytic Activity of Bi- and Trinuclear Copper(II) complexes with 2-benzylethanolamine: Experimental and Theoretical study, ChemPlusChem (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cplu.202400613

19708 Yu-Shan Zhang, Bing Zhong, Likun Dong, et al., Thermodynamics-Inspired Identification of Privileged Organocatalysts for Hydrogen Evolution Reactions, Chem. Commun. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cc/d5cc00164a/

19709 Ao Zhang, Min Wu, Jiahan Lu, et al., Surfactant-Free Emulsion Polymerization of Styrene in Ethanol–Water Mixtures: The Role of Mesostructures in the Formation of Polystyrene, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.5c00080

19710 Jaouad Bensalah, Abdelfettah Hmada, Said Bouzakraoui, et al., Polymeric organic Amberlite™ IRC-200 extract resin compound as a novel corrosion inhibitor for carbon steel in 1.0 M HCl acid: detail experimental, surface, molecular studies (DFT + MC/MD) and kinetic isotherm adsorption, Environ. Sci. Pollut. Res. (2025) https://link.springer.com/article/10.1007/s11356-025-35884-9

19711 Pengfei Wang, Mingdong Shang, Kai Chen, et al., Ionic liquid-assisted extraction for separation of n-hexane and ethyl acetate: Experimental and process performance evaluation, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625006112

19712 Yaqi Qin, Xueting Mu, Xiaoyu Feng, et al., Design, Synthesis and Characterization of Two New Nonlinear Optical Crystals based on Chalcone Containing Furan Ring: FTB and FTC, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025004065

19713 C. Aguiar, I. Camps, Adsorption Behavior of Greenhouse Gases on Carbon Nanobelts: A Semi-Empirical Tight-Binding Approach for Environmental Application, Arxiv (2025) https://arxiv.org/pdf/2502.07690

19714 Hongbin Zhuang, Junfeng Wang, Wei Shi, et al., Elucidating the modulatory effects of heteroatoms and substituent groups on ESIPT dynamics and optical properties in HBBX derivants, Spectrochim. Acta A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525002021

19715 Yunyun Ren, Xinwen Gai, Jingang Wang, Lijuan Wang, Physical mechanism of nonlinear optical properties in Lemniscular carbon nanohoops, Chem. Phys., 593, 112655 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0301010425000564

19716 Mohammadmehdi Moradkhani, Ali Naghipour, Yunes Abbasi, et al., A theoretical investigation of the competition between σ-hole and π-hole on the stability of cyclic complexes resulting from the interaction between PO₂cl and HSX molecules (X = F, cl, Br, and I), Comput. Theor. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25000787

19717 Huihui Wu, Liqiang Liu, Aihong Wu, et al., Broad-specificity and ultrasensitive immunochromatographic detection of bentazone and its metabolites using computer-aided hapten screening, J. Hazard. Mater., 489, 137579 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425004935 (Multiwfn was not properly cited!)

19718 Hilal Kivrak, Bassam A. Najri, Katia Mohand Saidi, et al., Enhanced hydrogen production from sodium borohydride methanolysis on amine-functionalized graphene oxide: Insights from density functional theory and topological analyses, Int. J. Hyd. Energy (2025) https://doi.org/10.1016/j.ijhydene.2025.02.011

19719 Vahdat Rafee, Eisa Rahimi, Hossein Tavallali, Rahmatollah Rajabi, Improvement of efficiency and stability of perovskite solar cells using CTF-0 and combination with anthracene: A computational study, J. Photochem. Photobiol. A (2025) https://www.sciencedirect.com/science/article/abs/pii/S1010603025000772 (Multiwfn was not properly cited!)

19720 Yanli Kong, Fan Lu, Aihua Huang, et al., Covalently bonded aluminum-iron modified activated carbon moderately activated ferrate(VI) through enhanced interaction path: pH-driven efficacy on active species evolution and synergic mechanistic, Chem. Eng. J., 507, 160510 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725013154 (Multiwfn was not properly cited!)

19721 Juan Wang, Changhan He, Zhenhua Peng, et al., Tailoring multiple sites of highly elastic nanofiber aerogel for efficient enrichment and separation radioactive iodine, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725012574

19722 Sonia Martel, Nuria Aguilar, Alberto Gutiérrez, et al., Computational study of eco-friendly PFOA extraction via matrine-based low melting mixture, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225003083

19723 Longxiang Wang, Jianming Pan, Ru Feng, et al., Modulation of Photophysical Properties of N-Confused Hexaphyrins through Carbon–Metal Bonding and Structural Modifications─A Theoretical Insight, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c07751

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19726 Qiu Zhao, Huahai Zhang, Qian Wang, et al., Anti-hydrogen embrittlement aluminum coating electrodeposited from ionic liquids, Mater. Today Commun. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2352492825003897

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19728 Nan Jiang, Yawen Wang, Youchi Zhou, et al., Efficient and sustainable plasma degradation of greenhouse gas SF6 enhanced by MnOx-CeO2 binary oxide catalysts, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725011866 (Multiwfn was not properly cited!)

19729 Qihong Yue, Zhihao Zhang, Xiaoling Liu, et al., Engineering electron delocalization of ultrathin covalent organic framework nanosheets to elevate photocatalytic hydrogen evolution in seawater, Chem. Eng. J., 507, 160481 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725012860

19730 Dayana P. S. Penha, Thuanny M. de Sousa, Dayane C. de Oliveira, et al., SYNTHESIS, CHARACTERIZATION AND ANTIMICROBIAL ACTIVITY OF RUTHENIUM NITROSYL COMPLEXES CONTAINING POLYPYRIDYL LIGANDS, Quím. Nova, 48, (2025) https://doi.org/10.21577/0100-4042.20250098 (Multiwfn was not properly cited!)

19731 Yasmina Sabeg, Rim Benali-Cherif, Wahiba Falek, et al., Comprehensive study of a novel cobalt(II) complex: Synthesis, X-ray crystal structure, Hirshfeld surface analysis, computational quantum investigations, and molecular docking insights, Polyhedron (2025) https://www.sciencedirect.com/science/article/abs/pii/S0277538725000592

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19733 Zhangli Li, Xiang Liu, Jiaying Yan, et al., Catalytic wastewater dephosphorization for phosphorus recycling to fertilizers, Appl. Catal. B (2025) https://www.sciencedirect.com/science/article/pii/S0926337325001377

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19736 Yongshen Wu, Cuixia Wang , Caihong Zhang, et al., Redefining surface dynamics: Advanced insights into nanoindentation and morphological variability of foamed polyurethane, Surf. Interf. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468023025002603

19737 Siyuan You, Rui Li, Haoyun Lu, et al., Modulation of the structures and properties of iron-carbon composites by different small molecular carbon sources for Fenton-like reactions, Chin. Chem. Lett. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1001841725001421

19738 Tao Ai, Mingling Yu, Yicheng Dai, et al., Translocation, Transformation, and Phytotoxicity of Sulfadiazine and N4-Acetylsulfadiazine in Rice Plants, J. Agric. Food Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jafc.4c10236 (Multiwfn was not properly cited!)

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19740 Cleidiane Cardoso Teixeira, Anna Karla dos Santos Pereira, Grasiele Soares Cavallini, Douglas Henrique Pereira, Triclosan Adsorption on Chitosan: Computational Study of Molecular Interactions and Potential for Environmental Remediation, Polymers, 17, 487 (2025) https://doi.org/10.3390/polym17040487

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19742 Mingjie Li, Xuesong Peng, Jie Jiang, et al., Filling performance of Acid Blue 1 leveler on blind microvias, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlehtml/2025/nj/d4nj05470a

19743 Tomoki Yasui, Akane Chishiro, Masato Sakabe, et al., A Stable hexacoordinated arsenic(V) dication, Eur. J. Inorg. Chem. (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/ejic.202400819

19744 Zi-Ying Li, Rui Feng, Shi-Shuang Huang, et al., Reconfigured Spin-Flip Process Enables Efficient and Persistent Triplet Excitons in Organic–Inorganic Metal Halides, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.4c17996

19745 Reza Ghiasi, Rose Tale, Vahid Daneshdoost, Substituent effect on the electronic, structural, spectroscopic (IR and NMR) properties of H-C@Al12-Para-C6H4X clusters: A DFT outlook, Results in Chem. (2025) https://www.sciencedirect.com/science/article/pii/S2211715625001080

19746 Yuying Sun, Mengqian Xu, Yunjie Lang, et al., Accelerated Screening of Covalent Organic Frameworks for Ethylene Glycol/1,2-Butanediol Separation by Interpretable Machine Learning, J. Phys. Chem. Lett., 16, 1823 (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.4c03333

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19749 Mohsina Faria Mou, Mim Khatun, Debashis Roy, et al., Density Functional Theory Calculations of Tetragonal Graphene Nanobowls for Toxic Heavy Metal Ion Removal from Wastewater, ACS Appl. Nano Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsanm.4c06715

19750 Nirmala Niharika Bhuyan, Shyam Shankar S, Moksyaraj Bhoi, et al., Efficient All-Small-Molecule Organic Solar Cells Based on an Asymmetric Coumarin-Anthracene Donor, ACS Appl. Energy Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsaem.4c02869

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19753 Mingliang Xie, Chenglin Ma, Yannan Zhou, et al., Efficient and Multifunctional Electroluminescent Ultra Deep-Blue Material with Hybrid Localization and Charge Transfer, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202422822

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19760 Runqiang Zang, Yuan Liu, Yihang Wang, et al., Defect Engineering Zr-MOF-Endowed Activity-Dimension Dual-Sieving Strategy for Anti-acid Recognition of Real Phosphoryl Fluoride Nerve Agents, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adfm.202425082

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19762 Jie Xiong, Meng Li, Teng Lu, et al., Excellent high-temperature energy storage performance of polymer dielectrics through the synergistic action of conjugation effect inhibition and dipole modulation, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725014822

19763 Linfeng Li, Bao Wang, Tiantong Zhang, et al., Hydrogen Bond Basicity of Imidazolium-Based Ionic Liquids as A Descriptor for Liquid-Phase Acetylene Hydrochlorination, ChemCatChem (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cctc.202401873

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19765 Wen Song, Lingling Cao, Xin Tan, et al., One-step calcined cellulose-derived NiNx nanoclusters catalyst: Unleashing non-radical peroxymonosulfate activation for accelerated p-nitrophenol degradation, Int. J. Biol. Macromol., 305, 141054 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141813025016034

19766 Janine Lässer, Doris E. Braun, Exploring Coformer Substitution in Cocrystallization: Griseofulvin and Phenol Derivatives, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/full/10.1021/acs.cgd.5c00065

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19768 Sanja J. Armakovi´c, Stevan Armakovi´c, Zeolite-Supported TiO2 for Enhanced Photocatalytic Performance in Environmental Applications: A Review, Catalysts, 15, 174 (2025) https://doi.org/10.3390/catal15020174

19769 Chang Zhao, Ying Li, Wen-Kai Chen, Yanli Zeng, Computational Study of Hypervalent Chalcogen Bond Catalysis on the Hydroarylation of Styrene with Phenol: O-Activation vs π-Activation, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c02353

19770 Zhi-Qiang Zhu, Wen-Yi Zhang, Xiao-Long Huang, et al., Visible Light-Induced C–H Alkylation of Azauracils with N-Hydroxyphthalimide Esters via Catalytic EDA Complex, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c02177

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19783 Tian Lu, Graphically revealing weak interactions in dynamic environments using amIGM method, ChemRxiv (2025) https://doi.org/10.26434/chemrxiv-2025-zts13

19784 Vishnu Rama Chari, Raghu Nath Behera, Reduction of hydrogen peroxide by amine-based diselenides: understanding the effect of substitutions on reactivity, J. Mol. Model. (2025) https://link.springer.com/article/10.1007/s00894-025-06313-y

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19789 Yunlong Tang, Jiaqi Liu, Weiying Gu, Integrated Lipidomics and Computational Analyses Reveal Cardiolipin Dysregulation as a Therapeutic Target in Bortezomib-Induced Peripheral Neuropathy, Curr. Pharm. Anal. (2025) https://www.sciencedirect.com/science/article/pii/S1573412925000076

19790 Guo-Quan Huang, Ri-Qin Xia, Xu Chen, et al., Enabling Thermally Stimulated Delayed Phosphorescence in Cu(I) Cyclic Trinuclear Complexes with Near-Unity Quantum Yield, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.4c09907

19791 Manish Kumar Mohanta, Puru Jena, Activation and electrochemical reduction of carbon dioxide by transition metal atom-doped copper clusters, Nanoscale (2025) https://pubs.rsc.org/en/content/articlehtml/2025/nr/d4nr03795b

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19793 Wei Son, Hongze Fang, Zhaosheng Lei, et al., Insight into homogeneous activation of sodium hypochlorite by dithionite coupled with dissolved oxygen (DO@NaClO/DTN) for carbamazepine degradation, Water Res., 277, 123312 (2025) https://www.sciencedirect.com/science/article/abs/pii/S004313542500226X

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19797 Qianyu Wang, Changchang Ma, Dandan Liu, et al., Confining Nano Zero-Valent Iron into Zeolitic Imidazolate Framework-8 for Efficient Cr(VI) Removal, Coll. Surf. A (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725003619 (Multiwfn was not properly cited!)

19798 Yihang Wang, Jiahao Dong, Yuan Liu, et al., Zinc(II)-Enhanced Excimer Probe for Recognition of MDMB-CA Synthetic Cannabinoids, Angew. Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202423576

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19800 Yang Zeng, Xue Jiang, Yujun Si, Lijun Yang, Mechanistic insights into axial ligation effects on electron transfer and selective C−H activation catalyzed by iron-oxo analogues, Comput. Theor. Chem., 1247, 115146 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25000829

19801 Rajeh Alotaibi, Majed O. Alawad, Khaled D. Khalil, et al., Tailoring the electrical properties of cerium oxide-supported carboxymethyl cellulose composites for electronics and energy storage: Insights from density functional theory and molecular dynamics simulations, Int. J. Biol. Macromol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141813025016812 (Multiwfn was not properly cited!)

19802 Shinan Liu, Houzhi Wang, Jun Yang, Investigation of equilibrium and convergence in MD simulations of asphalt system, Const. Build. Mater., 468, 140317 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0950061825004659 (Multiwfn was not properly cited!)

19803 Wei Jin, Xue-Xia Liu, Wen Zhang, et al., Alkali Metal-adsorbed Graphyne and Graphdiyne (M@GY, M&GDY, M=Li or Na) as high-performance SP3T or 3P3T Near- and Mid-Far-infrared NLO molecular switches: A theoretical study, Surf. Interf., 60, 106059 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468023025003190

19804 Pan Du, Ling Han, Xue Zhang, et al., Mechanistic Insights into the Methylation and Formylation of Amines with CO2: Exploring Diverse CO2 Activation Models, J. Org. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.joc.4c02854

19805 Faeza H. Zankanah, Majid S. Jabir, A Partial Least Squares (PLS2) Model Based on Kinetic-Spectrophotometric Measurement for the Simultaneous Determination of Tetracycline and Phenylephrine in Binary Mixtures, Plasmonics (2025) https://link.springer.com/article/10.1007/s11468-025-02827-6

19806 Mathias O. Ajaba, Anna Imojara, Emmanuel K. Aidoo, et al., DFT study on VOC detection by Helicobacter pylori using encapsulated and mono-doped gold and silver anchored fullerene C60, Nano-Struct. Nano-Obj., 41, 101449 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2352507X25000198

19807 Alessia Giordana, Emanuele Priola, Ghodrat Mahmoudi, et al., Exploring Coinage Bonding Interactions in [Au(CN)₄]⁻ Assemblies with Silver and Zinc Complexes: A Structural and Theoretical Study, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/Content/ArticleLanding/2024/CP/D4CP04818K

19808 Gabriela L. Borosky, Kenneth K. Laali, Computational Study of Janusene/Crown as Model for Designing Molecular On/Off Switches by Host-Guest Chemistry, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202500072

19809 Jinyu Chang, Ning Ding, Qi Sun, ete al., In-Situ Modulation of Weak Interactions within a Hydrogen-Bonded Metal–Organic Framework (HMOF) for Superior Propellant Application, ACS Materials Lett., 7, 1112 (2025) https://pubs.acs.org/doi/full/10.1021/acsmaterialslett.4c02612

19810 Swati Routh, Sumana Chakrabarty, Jayantra Thulasidas Andal, et al., Quantum-chemical characterization of binary molecular clusters formed by isopropyl cyanide in interstellar space, 2024 International Conference on Modeling, Simulation & Intelligent Computing (MoSICom) https://ieeexplore.ieee.org/abstract/document/10881698

19811 Xi Tang, Ge Gao, Wufeng Jiang, et al., The structure–activity relationship for CO2 absorption heat of chain diamines: Effects of amino types, methyl/ethyl groups, and chain lengths, Chem. Eng. J., 507, 160838 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725016596 (Multiwfn was not properly cited!)

19812 Haniyeh Baluch, Ali Ebrahimi, Najmeh Mostafavi, Quantum mechanical insights into the structural and conformational features of benzimidazolium ionophore and its ion pairs, Comput. Theor. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25000830

19813 Junzhi Pan, Guohao Hu, Feijing Lv, et al., Sargafusal, a rare norsesquiterpenoid from the edible brown alga Sargassum fusiforme, Phytochem. Lett., 66, 86 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1874390025010201 (Multiwfn was not properly cited!)

19814 Reon Ishiia Yoshimasa Wada, Yusuke Sunada, Silyl- and Germyl-Bridged Neutral Square-Planar Ag₄ Clusters with Short Ag–Ag Distances Exhibiting Red Emission, Chem. Commun. (2025) https://pubs.rsc.org/en/Content/ArticleLanding/2025/CC/D4CC06105E

19815 Fengting Li, Wentao Qu, Yunchao Peng, et al., Regulating π-π Interactions in Carbon Dots via N-Doping & Ionic Liquid Modification for Enhanced Efficiency in 1 M HCl, Corros. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0010938X25001258

19816 Linhao Yang, Mianqing Duan, Liyuan Sun, et al., The Ditetrel Bond between Propellane Derivatives and TH3F, New J. Chem., (2025) https://pubs.rsc.org/en/content/articlehtml/2025/nj/d4nj05472e

19817 Peng Xu, Weiwei Lu, Qianqian Zhu, et al., Positively-charged Graphene Mediate the Crystal Growth and Microstructure to Achieve Ultrahigh Mechanical Properties of Electrodeposited Copper Foils, J. Mater. Res. Technol. (2025) https://www.sciencedirect.com/science/article/pii/S2238785425003801

19818 Jiaheng Lyu, Jiming Li, Wenguang Jiang, et al., Copigmentation effects of different phenolics on color stability of three basic anthocyanins in wines: Chromaticity, thermodynamics and molecular dynamics simulation, Food Chem., 476, 143499 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625007502

19819 Green synthesis of pyrazole derivatives via one-pot three component Knoevenagel–Michael addition utilizing TiO2/RuO2/CuO as a ternary nanocatalytic system: characterization, DFT and molecular docking studies, Res. Chem. Intermed. (2025) https://link.springer.com/article/10.1007/s11164-025-05534-3

19820 Yuankai Li, Huan Mu, Zhuchunguang Liu, et al., Dicationic 1-Germa and 1-Stannavinylidenes: Synthesis, Structure, and Reactivity, JACS Au (2025) https://pubs.acs.org/doi/full/10.1021/jacsau.4c01139

19821 Qi Zhen, Shufan Wang, Xia Liu, Jiahe Chen, Insights into oxygen-substituted hydrogen bonding effects and ESIPT processes for 3,7-dihydroxy-4-oxo-2-phenyl-chroman-8-carbaldehyde fluorophores: a computational study, Mol. Phys. (2025) https://www.tandfonline.com/doi/abs/10.1080/00268976.2025.2467178

19822 Bo Tian, Zhou Fan, Hou Tao, et al., Exploring Elemental Sulfur-Solvent Interactions via Density Functional Theory, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.202405654

19823 Zhen Han, Chunbo Duan, Xi-Yan Dong, Yubing Si, Jia-Hua Hu, Yan Wang, Si-Meng Zhai, Tian Lu, Hui Xu, Shuang-Quan Zang, Tightly bonded excitons in chiral metal clusters for luminescent brilliance, Nat. Commun., 16, 1867 (2025) DOI: 10.1038/s41467-025-57209-7

19824 Hamid Hadi, Reza Safari, Abosede A. Badeji, et al., Improving the Optical and Quantum-Electronic Properties of Pyromellitic Diimide by Thionation: A DFT Study with Promising Applications in Molecular Wires, Chem. Africa (2025) https://link.springer.com/article/10.1007/s42250-025-01205-3 (Multiwfn was not properly cited!)

19825 Praveen Joshwa Ramesh, S. Israel, Rajesh Paulraj, C. Anzline, Crystal growth of Piperazine and a dual approach to electron density mapping and bonding insights, J. Mater. Sci., 36, 359 (2025) https://link.springer.com/article/10.1007/s10854-025-14418-6 (Multiwfn was not properly cited!)

19826 Fatemeh Mollaamin, Majid Monajjemi, Perspective of Clean Energy-saving by Semiconducting Quantum Dot Nanomaterials through Photoelectric and Density of States Analysis, J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04207-z

19827 Chunyan Li, Xingyu Wang, Tuanwei Li, et al., Designing Small Organic Molecular NIR-II Fluorophores by Ring Strain Modulation, Chem. Commun. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cc/d5cc00515a/

19828 Yunlong Li, Zhiwei Liu, Hewen Luo, et al., Broad-spectrum antibody against thiazides and degraded salamide and immunoassay establishment for simultaneous detection, J. Hazard. Mater. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425006144

19829 Wenyu Ye, Chenyu Gao, Xinhan Qiao, et al., Molecular Insights into the Effects of Thermal Oxidative Aging on the Insulation Properties of Cross-Linked Polyethylene, IEEE Transactions on Dielectrics and Electrical Insulation (2025) https://ieeexplore.ieee.org/abstract/document/10892203

19830 Yue Jiang, Haorun Li, Kunming Hou, et al., Synergistic catalytic sites in platinum-rare earth alloys to modulate competitive activation of multiple reactants for preferential CO oxidation, J. Energy Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2095495625001354

19831 Walid Taouali, Amel Azazi, Rym Hassani, et al., Developed non-fullerene acceptors with modified BTPT-OD donor core: A DFT and TD-DFT methods to boost organic solar cell performances, Org. Elect. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1566119925000321

19832 Weiqing Dong, Lin Dai, Anyong Li, Exploring Bonding Properties, Extraction and Separation Performance of Furan-based N,O-Hybrid Extractants for Am(Ⅲ) and Eu(Ⅲ), Chin. J. Chem. Phys. (2025) http://cjcp.ustc.edu.cn/hxwlxb/en/article/id/5c9bde26-d8c2-4d0b-9e66-44f5ebcf2461?viewType=HTML

19833 Wei Song, Zhaosheng Lei, Hongze Fang, et al., Performance and mechanism of peroxymonosulfate heterogeneous activation based on FeII-siderite&dithionite for carbamazepine degradation, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625007671

19834 Junyan Wei, Jianqiao Xu, Xinyuan Wei, et al., Co-carrier effect of polyethylene microplastics in the heterogenous phototransformation of o,p’-DDT in suspended particulate matter-Yangtze River water system, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725017036

19835 Xiaolin Chen, Xixi Cui, Yongkang Lyu, et al., Photophysical property of fluorescent guanine analogs for selectively recognizing acetylated cytosine: A theoretical study, Chin. Phys. B (2025) https://iopscience.iop.org/article/10.1088/1674-1056/adb8ba/meta

19836 Shikai Zhang, Haonan Guo, Bowen Zhang, et al., A composite coating film based on the interfacial interlocking symbiosis of nanolignin Pickering emulsion and pectin matrix for perishable fruit preservation, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725017073

19837 Chen Chen, Yingda Jia, Jinwei Liu, et al., Two-dimensional conducting MOF electrode activates molecular oxygen to generate singlet oxygen for non-free radical dominated water purification, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725016869

19838 Jiarui Dong, Xiang Wang, Chenyue Gong, et al., Highly flexible β-cyclodextrin polymer surface-functionalized polyurethane membrane captures organic pollutant phenolphthalein from aqueous media, Reactive Funct. Polym. (2025) https://www.sciencedirect.com/science/article/abs/pii/S138151482500046X (Multiwfn was not properly cited!)

19839 Huiling Yuan, Qihang Sun, Jinming Chang, et al., Rigid clusteroluminogens of p(C3O2)n polyesters for detection of deuterated water, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025004958

19840 Aying Wen, Kexin Chi, Yuhang Du, et al., Impact of casein binding on thermal degradation of oxytetracycline: kinetics, products, and their toxicity, Food Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S030881462500785X (Multiwfn was not properly cited!)

19841 Yue-Ming Yu, Xue-Jie Li, Zhi-Long Zhao, et al., Effects of conformation of excipients succinic acid and maleic acid in molecular salts on in vitro/in vivo properties of marine drug cytarabine, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025004971

19842 Xin Huang, Qun-Yan Wu, Congzhi Wang, et al., Theoretical study on the kinetic behavior of Np(VI) reduction with hydroxylamine and its derivatives: substituent effect, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp04616a/

19843 Guangxin Yang, Subin Hao, Yuxin Dan, et al., Red Phosphorescence at Elevated Temperatures Enabled by Dexter Energy Transfer in Polyaromatic Hydrocarbon-Xanthone Systems, Adv. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adma.202418042

19844 Nur Husnina Nasaruddin, Shahrul Nizam Ahmad, Amalina Mohd Tajuddin, et al., Synthesis, structural characterization, and catalytic performance of Pd(II) complexes with fluorine- and methyl-substituted Schiff bases: Experimental and theoretical insights, Inorg. Chem. Commun. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1387700325003004

19845 Ziyi Wang, Yulai Wei, Pinyi Wang, et al., Spectroscopic insights into the thermal aging process of lithium-ion battery electrolytes, Spectrochim. Acta A, 334, 125926 (2025) https://www.sciencedirect.com/science/article/abs/pii/S138614252500232X

19846 Wenhui Fu, Yuxuan Tian, Chao Sui, et al., Physicochemical dual cross-linking polymer stabilizing the Si-C-Cu interfaces for long-life silicon anode, J. Energy Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2095495625001457

19847 Meixian Liu, Shuyun Xue, Yajun Zhang, et al., Screening suitable metal ion bridges for the construction of unimpeded dual carrier-transfer channels in carbon nitride photocatalyst, Chin. J. Chem. Eng. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1004954125000576

19848 Yang Gu, Wenjun Li, Yu Zheng, et al., Buchwald-Hartwig cross coupling constructs a p-type polymer with extended π-conjugated structure for high-performance Li-based dual-ion full batteries, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725018613

19849 Huihui He, Jian Du, Jiaming Li, et al., Printable graphene inks with polypropylene carbonate for low-surface-tension solvents and mild-temperature post-processing, Commun. Mater., 6, 38 (2025) https://www.nature.com/articles/s43246-025-00753-y

19850 Ke Yuan, Tao Zhang, Li Lv, et al., A novel insight of the catalytic mechanism of ionic liquids and H2SO4 on the synthesis of 1,3,5-trioxane, Chem. Eng. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925002003

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19852 Raghu Nath Behera, Shubham Bajpai, Computational Study of Naphthalene Peri-Diselenide as Glutathione Peroxidase Mimics: Mechanistic Insights and Substitution Effects, Asian J. Org. Chem. (2025) https://aces.onlinelibrary.wiley.com/doi/abs/10.1002/ajoc.202400717

19853 Xu Li, Haoyu Yang, Yonghong Tao, et al., Interpretable Machine Learning Combined TD-DFT Calculations for the Study of Colorless Transparency Polyimides, Macromolecules (2025) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.5c00015

19854 Cheng Chen, Jiawei Liu, Ivan N. Myasnyanko, et al., Meta effect enables redder and larger Stokes shift chromophores by enhanced aromaticity reversal, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/67bda1fffa469535b9dad3c4

19855 Zangli Li, Di Huang, Yazhou Wang, et al., Sustainability-inspired upcycling of organophosphorus pollutants into phosphatic fertilizer on continuous-flow reactor, Angew. Chem. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/ange.202502408

19856 Junhui Luo, Zhaohua Sheng, Di Zhang, et al., Rhombic Dilithium Coordination Amplifies Folding-Resistance of Polyamide-Imide Films under Ultra-Large Curvatures, Macromolecules (2025) https://pubs.acs.org/doi/abs/10.1021/acs.macromol.4c03026

19857 Kuyyilthodi M. Farhan, Pookkottu K. Sajith, Unveiling Zeolite Confinement Effects on N2O Decomposition Reaction over [Cu2(μ-O)]2+ Active Sites, Ind. Eng. Chem. Res. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.iecr.4c04220

19858 Ya-Xuan Cheng, Mesías Orozco-Ic, Jin-Chang Guo, A computational study of planar tetracoordinated carbon species CAl4X5 (X = Te, Po) with One X–X Bond, J. Mol. Struct., 1334, 141827 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025005137

19859 Haocheng Xu, Rengan Luo, Haifeng Lv, et al., Deciphering a volcano-shaped relationship between radical stability and reticular electrochemiluminescence, Nat. Commun., 1924 (2025) https://www.nature.com/articles/s41467-025-56009-3

19860 Haixu Chen, Zhengbin Han, Shengliang Wang, et al., Droplet-supported liquid-liquid lateral phase separation as a step to floating protein heterostructures, Nat. Commun., 16, 1897 (2025) https://www.nature.com/articles/s41467-025-57141-w (Multiwfn was not properly cited!)

19861 Xile Deng, Yong Zhang, Yanan Deng, et al., A Novel Salicylic Rice Safener Fulfilled through Supramolecular Capsulation, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202422664 (Multiwfn was not properly cited!)

19862 Yubing Guo, Ming Zhang, Zhen Ge, et al., Electrostatic Force-Tailored PEO-Based Solid Electrolyte with Fast Li+ Transport for Ultra-Robust Lithium Metal Batteries, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202419998

19863 Xiaoyi Fu, Jiahe Chen, Qing Wang, et al., Theoretical exploration on excited state behaviors for 2-(1H-benzo[d]imidazole-2-yl)-6-(benzo[d]-thiazol-2-yl)-4-bromophenol in nonpolar and polar solvents, J. Chin. Chem. Soc. (2025) https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202400328

19864 Chao Liu, Yuan Jiao, Chunfan Yang, et al., Interfacial interactions of submicron plastics with carbon dots: Insights into the interface properties of microplastic weathering, Water Res., 277, 123377 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0043135425002908

19865 Na Liu, Shuyan Chen, Xingyu Liu, et al., Chemical Bond Management of FA-Based Mixed Halide Perovskites for Stable and High-Efficiency Solar Cells, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/aenm.202405212 (Multiwfn was not properly cited!)

19866 Mounia Kerkatou, Mohamed Elhadi Said, Hamza Allal, et al., Corrosion inhibition of bis-isoQuinolinium salts derivatives for mild steel A283 Grade C in sulfuric media: an experimental and theoretical investigation, J. Disp. Sci. Technol. (2025) https://www.tandfonline.com/doi/full/10.1080/01932691.2025.2469741

19867 Yufan Yuan, Danping Li, Huajun Huang, et al., Direct photodegradation of aromatic carbamate pesticides: Kinetics and mechanisms in aqueous vs. non-aqueous media, J. Hazard. Mater., 489, 137648 (2025) https://www.sciencedirect.com/science/article/pii/S030438942500562X

19868 Bin Zhou, Tai Feng, Dingtong Liu, et al., Surface sulfur functionalized defects on the synergistic and competitive effects of CO2 and H2O adsorption: Density functional theory study, Sep. Purif. Technol., 363, 132191 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625007889

19869 Sai Zhang, Yutong Han, Yuning Wang, et al., Photophysical properties of 3-hydroxyphthalimide fluorophores based on the ESIPT mechanism: A theoretical study, Chem. Phys. Lett., 867, 141992 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009261425001320

19870 Jiacheng Ding, Yandong Che, Meixia Zhang, et al., Revealing the 1,4-diethynylbenzene SERS activity and docking studies by DFT, Chem. Phys. Lett. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009261425001290 (Multiwfn was not properly cited!)

19871 Xiao Luo, Yuxiang Chen, Jia-Tong Lin, et al., Computation-Guided Regulation of Thiophene-Based Covalent Organic Frameworks for Boosting Photocatalytic Hydrogen Evolution, Chin. J. Chem. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/cjoc.202401245

19872 M.M. Alavianmehr, R. Khalifeh, F. Ghahraman-Izadi, et al., Unraveling molecular interactions: A study of [BMIM][SCN] ionic liquid blends with 1,2-propanediol and benzyl alcohol, J. Mol. Liq., 425, 127215 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225003824

19873 Chaoran Shao, Songyu Ren, Yanyu Zhang, et al., Construction of a novel dual-cathode flow-through heterogeneous electro-Fenton system for enhanced mass transfer during H2O2 production and activation in cefoperazone degradation, Sep. Purif. Technol., 363, 132235 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625008329 (Multiwfn was not properly cited!)

19874 Abrar U. Hassan, Cihat Güleryüz, Sajjad H. Sumrra, et al., A Rapid UV/Vis Assisted Designing of Benzodithiophene Based Polymers by Machine Learning to Predict Their Light Absorption for Photovoltaics, Org. Elect. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1566119925000333

19875 Xu Guo, Simin Yang, Yanqiu Zhang, et al., Constructing coordinately unsaturated Co-N3 sites for enhanced peroxymonosulfate activation performance in Fenton-like reaction, Surf. Interf., 61, 106091 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2468023025003517

19876 Towards a Deeper Understanding of the Mechanism of Daphne Gnidium Leaf Extract on Mild Steel Corrosion Inhibition: Experimental Investigation, UHPLC View, and Theoretical Computations, J. Bio- and Tribo-Corros. (2025) https://link.springer.com/article/10.1007/s40735-025-00962-5 (Multiwfn was not properly cited!)

19877 Mubashar Ilyas, Maroof Ahmad Khan, Shehwas Kalsoom, et al., Exploring Graphitic Carbon Nitride as Novel Drug Delivery System for Hesperetin (Anticancer Drug): Insights From DFT Calculations and Molecular Dynamics Simulations, Int. J. Quantum Chem. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.70018

19878 Md Arman, Mohd Javed, Sidrat, Md Saiful Danish, et al., Molecular Dynamics and DFT Structural, Spectroscopic, Electronic, and Biochemical Characterization of 2-(1-Methyl-2-Oxoindolin-3-Ylidene) Malononitrile Using Noncovalent Interaction Analysis, ChemistrySelect (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/slct.202405338

19879 Zhimei Tian, Dongyang He, Jingzhe Sun, et al., Density Functional Study on the Structures and Adsorption Properties of PtAgn (n = 1–16) Clusters, Int. J. Quantum Chem. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.70022

19880 Xiaolong Quan, Jing Xiong, Tong Tong, et al., Molecular Dynamics of Synergistic Behavior at the Air-Water Interface: Mixed Cationic-anionic Fluorocarbon-Hydrocarbon Surfactants, Phys. Chem. Chem. Phys. (2024) https://pubs.rsc.org/en/content/articlelanding/2024/cp/d4cp04417g/

19881 Ana Júlia Zimmermann Londero, Ulrich Abram, Maximilian Roca Jungfer, Prof. Vânia Denise Schwade, CuII and ZnII Complexes with 1,3,4-Thiadiazole-5-Thiomethyl-Based Diamide, Eur. J. Inorg. Chem. (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/ejic.202400736

19882 Jiaqi Wang, Weirong Huo, Zhiwei Peng, et al., Enhancement of Ionic Conductivity in NASICON-Structured Li3(Zr,Ti)2(Si,Ge)2PO12: An Ab Initio Study, Adv. Sust. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adsu.202401028

19883 Lu Shen, Binbin Sun, Long Ni, et al., Fabrication of Lightweight Polyimide Aerogels With Excellent Mechanical and Thermal Properties by Changing the Dianhydride Structures, J. Appl. Polym. Sci. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/app.56823

19884 Boron doped with carbon nitride with high specific surface area exhibits excellent capacity for adsorption of Cr(III), Chem. Eng. Sci., 308, 121411 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925002349

19885 Thangamathi Rajendran, Azar Zochedh, Kaliraj Chandran, et al., Sustainable Synthesis, DFT, Docking and In Vitro Evaluation of 6-Mercaptopurine Syringic Acid Cocrystal: A Potent Drug for Breast Cancer Therapy, Int. J. Quantum Chem. (2025) https://onlinelibrary.wiley.com/doi/full/10.1002/qua.70020 (Multiwfn was not properly cited!)

19886 Amel Haouas, Exploring the structure and reactivity of organic crystals: a combined crystallographic and quantum chemical analysis of a 1,5-benzodiazepine-based heterocycle, Chem. Papers (2025) https://link.springer.com/article/10.1007/s11696-025-03958-0

19887 Wenhao He, Chaoyu Hao, Cunbao Deng, et al., Theoretical research of alkaline earth metal ions influence on coal spontaneous combustion index gases formation, Fuel, 391, 134855 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0016236125005794

19888 Mingxia Hu, Yanhui Liu, Guanjun Wang, Yanying Zhao, Mass-Selected Infrared Photodissociation Spectroscopic and Theoretical Insights into Nitrobenzene Dimer Anion Tagged by Argon, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c06875

19889 Federica Simonetti, Marco Mancini, Valentina Gioia, et al., Unveiling the adsorption mechanism of perfluorooctane sulfonate onto polypropylene nanoplastics: A combined theoretical and experimental investigation, Water Res., 278, 123324 (2025) https://www.sciencedirect.com/science/article/pii/S0043135425002386

19890 Minghui Gu, Xiaochun Zheng, Cheng Li, et al., Halogen-controlled engineering of fluorescent carbon dots with adjustable color for food freshness detection, Nanotoday, 62, 102675 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1748013225000477 (Multiwfn was not properly cited!)

19891 Shilpa Taneja, Selva Kumar Ramasamy, Bhawna Pareek1, et al., Effectively Controlling NIR Emissive Property and the ESIPT Behavior of Modified Styryl Dyes by Atomic Substituent: DFT/TD-DFT Approach, J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04197-y

19892 Bingqing Sun a, Yi Nan b,e, Haoyang Song, et al., Roles of ESIPT and TICT in the photophysical process of a Zn2+ sensor: Ratiometric or turn-on, Spectrochim. Acta A, 334, 125949 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1386142525002550

19893 Aqsa Ghaffar, Muhammad Adnan, Zobia Irshad, et al., Structural engineering of small molecule-based narrow bandgap dithieno-3,2-b:2′,3′-dlpyrrole-based non-fullerene electron acceptors for efficient organic solar cells, Mater. Chem. Phys., 337, 130611 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0254058425002573

19894 Xiaoling Li, Lingling Guo, Shanshan Song, et al., Colloidal gold-based immunochromatographic assay for the detection of carmoisine in soft drinks, Food Biosci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2212429225003967 (Multiwfn was not properly cited!)

19895 Xiaomeng Wang, Yan Yang, Qiao Fu, et al., Identification and molecular mechanism study of a novel small molecule inhibitor targeting solute carrier family 7 member 11 for the treatment of hepatocellular carcinoma, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d4nj04369c/ (Multiwfn was not properly cited!)

19896 Yi Hu, Tao Shi, Ao Yang, et al., Investigation on the molecular interaction mechanisms of ionic liquid-organic mixed entrainers for azeotrope separation in extractive distillation, Sep. Purif. Technol., 363, 132262 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625008597

19897 Xuesong Peng, Xu Zhou, Jie Jiang, et al., Theoretical Research and Application of Additive DPS in the Electrochemical Microroughening Layer of Copper Foil, Langmuir (2025) https://pubs.acs.org/doi/abs/10.1021/acs.langmuir.4c04932

19898 Mian Hu, Jiayi Zheng, Zhiheng Ye, et al., Subcritical catalytic water oxidation for conversion DMAC waste carbon resources to acetic acid, J. Environ. Chem. Eng., 13, 115965 (2025) https://www.sciencedirect.com/science/article/abs/pii/S221334372500661X

19899 Zhikang Deng, Yongfei Ma, Jinyao Zhu, et al., Enhanced oxidation of sulfonamides by low-valent Cu-based sludge biochar activating ferrate (VI): The roles of valence-dependent activation pathways, Appl. Catal. B, 371, 125208 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0926337325001912

19900 Chen Zhang, Duoyong Zhang, Xinqi Zhang, et al., Honeycomb-Like Nitrogen-Doped Ultramicroporous Biochar for Efficient and Robust CO2 Capture, Fund. Res. (2025) https://www.sciencedirect.com/science/article/pii/S2667325825000883

19901 Wanglong Hong, Yuxing Deng, Shengli Zhu, et al., Balancing the Heterocycles···Pyromellitic Dianhydride Interactions to Achieve Tunable Emission in Charge-Transfer Cocrystals, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.5c00032

19902 Meng Zeng, Ping Deng, Qin Li, et al., The H2S-releasing multifunctional composite ionic liquid facilitates topical melittin delivery for psoriasis treatment through RONS scavenging and inflammation inhibition, Chem. Eng. J., 508, 160972 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725017930

19903 Xue Li, Fangting Liu, Junjie Li, et al., WS2@NC Square Hexahedral Nanosheets with Na+-DME-Solvent Cointercalation Mechanism for Fast and Durable Sodium Ion Storage, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.4c20743

19904 Tong Wei Zhang, Xiao-feng Yuan, Ze Xu, et al., Derivatives of 2-(3,4-dinitro-1H-pyrazol-1-yl) acetonitrile: Design strategy, syntheses, and properties of a series of new melt-cast explosives, New J. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/nj/d4nj05467a/ (Multiwfn was not properly cited!)

19905 Jingjing Fan, Yuheng Lou, Guimin Zhao, et al., TADF dendrimer with enhanced exciton upconversion and balanced carrier transport for high-efficiency non-doped solution-processed OLEDs, Dyes Pigments, 238, 112723 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0143720825000932

19906 T. Nivedya, Selva Kumar Ramasamy, Jiya Jose, S. K. Ashok Kumar, Effect of 6,6-Substitution on 2,2’-Bipyridine and Probing Biomolecular Interaction Through Experimental and Computational Studies Towards Anticancer Potency, J. Fluores. (2025) https://link.springer.com/article/10.1007/s10895-025-04189-y (Multiwfn was not properly cited!)

19907 Rabia Shakeel, Raheela Sharafat, Ume Salma, et al., Peripheral modifications of DTP-C6TH to attain dopant-free hole transporting materials of efficient photovoltaic properties, J. Comput. Elect. (2025) https://link.springer.com/article/10.1007/s10825-025-02286-6

19908 Yizhe Chen, Liping Sheng, Li Ni, et al., Theoretical insight into the antioxidant activity of Theasinensin A, Food Chem., 477, 143629 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0308814625008805 (Multiwfn was not properly cited!)

19909 Xincheng Zhang, Changqing He, Muhmmad Youssef Muhmmad Mostafa, e t al., Constructing oxygen-based multiple hydrogen bonding sites and delocalized π bonds for efficient oil-water-solid interfacial separation, J. Hazard. Mater., 490, 137766 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425006806

19910 Mahmoud A.S. Sakr, Ghada M Abdelrazek, Hazem Abdelsalam, et al., Evaluating the performance of metal-doped anthracene nanotubes for gas sensing applications, Mater. Sci. Eng. B, 317, 118160 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0921510725001837

19911 Ayda Atri, Morteza Rouhani, Zohreh Mirjafary, Theoretical monitoring of aromaticity induction from noble gases to Borole structure, Sci. Rep., 15, 7043 (2025) https://www.nature.com/articles/s41598-025-91459-1 (Multiwfn was not properly cited!)

19912 Huibing Dai, Maoqian Hu, Ning Zhu, et al., Extraction of flavonoids from Artemisia argyi using deep eutectic solvents and its antioxidant activities, J. Mol. Liq. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0167732225004039

19913 Ekpenyong O. Okon, Gideon E. Mathias, Musa Runde, et al., Titanium and copper tailoring of fullerene (Cu-Ti@C60) as a sensor nanostructured for toxic gas pollutants: A DFT study, Diamond Relat. Mater., 154, 112147 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0925963525002043

19914 Byung Kyu Jeon, Seong Hyun Jang, Se Hun Kim, et al., Development of Electron-Flow-Strengthened Azo Dyes with a Wide Color Reproduction Range for Application in the Color Conversion Layers of Microdisplays, Dyes Pigments (2025) https://www.sciencedirect.com/science/article/abs/pii/S0143720825001020 (Multiwfn was not properly cited!)

19915 Zhenyuan Wang, Mi Wang, Qingsheng Tao, et al., Betaine–salicylic acid cocrystal for enhanced skincare and acne treatment, RSC Med. Chem. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/md/d5md00001g/ (Multiwfn was not properly cited!)

19916 Linyun Mou, Ya Lu, Jiale Ma, et al., Grafted modified chitosan/pullulan film loaded with essential oil/β-CD-MOFs for freshness preservation of peach, Int. J. Biol. Macromol., 306, 141491 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141813025020422 (Multiwfn was not properly cited!)

19917 Guangyu Duan, Fengying Hu, Yinghao Liang, et al., Novel Sandwich-Structured Flexible ANF/PMIA/ANF Composite Paper with Enhanced Breakdown Strength, Fibers Polym. (2025) https://link.springer.com/article/10.1007/s12221-025-00889-1 (Multiwfn was not properly cited!)

19918 Yilai Zhong, Zengyuan Li, Jianchun Qin, et al., Ultrafast separation of Nd and Dy from Co by modified mesoporous silica with a novel phosphate group ligand, J. Water Proc. Eng., 71, 107340 (2025) https://www.sciencedirect.com/science/article/abs/pii/S221471442500412X

19919 Yunhao Xu, Jing Wang, Qiang Chi, et al., Mechanistic insights into substituent-induced hydrolytic debromination and electron flow of bromophenols under nitrate-reducing conditions, J. Hazard. Mater., 490, 137767 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304389425006818 (Multiwfn was not properly cited!)

19920 Yanyan Zhang, Yinghao Wang, Jie Shen, et al., Research on the Mechanism of Diamond Heteroepitaxial Growth Based on First-principles Calculations, Adv. Theory Simulat. (2025) https://advanced.onlinelibrary.wiley.com/doi/abs/10.1002/adts.202500070

19921 Xingjiang Wu, Xude Yu, Zhicheng Tian, et al., Thermodynamically Stable Synthesis of the 1T-MoS2/g-CN Superstructure with Rapid Redox Kinetics for Robust Capacitive Energy Storage, ACS Nano (2025) https://pubs.acs.org/doi/abs/10.1021/acsnano.5c00717 (Multiwfn was not properly cited!)

19922 Kai Wang, Chaoyong Wang, Yabing Du, et al., Determination of the ground state structures of anionic Gan (n = 2–15) clusters, Comput. Theor. Chem., 1247, 115157 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25000933

19923 Mengya Wan, Caijin Lei, Xuezhi Yu, et al., Combination of Trinitromethyl Groups and Fused-Ring Skeletons for Construction of High-Energy and Low-Sensitivity Energetic Compounds, Cryst. Growth Des. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.cgd.4c01304

19924 Yuwei Chen, Yidong Liu, Yonggang Min, Innovative Polyimide Modifications for Aerospace and Optoelectronic Applications: Synergistic Enhancements in Thermal, Mechanical, and Optical Properties, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.4c21102

19925 Kai Yang, Xinhui Gao, Xujie Wang, et al., Interactive chirality transfer between chiral phosphor and achiral polyacetylene for constructing multi-color circularly polarized room temperature phosphorescence, Next Mater., 8, 100558 (2025) https://www.sciencedirect.com/science/article/pii/S2949822825000760

19926 Yaling Tian, Dong-ping Chen, Yao Chai, et al., Direct conversion of various phosphate sources to a versatile P-X reagent [TBA][PO2X2] via redox-neutral halogenation, Nat. Commun., 16, 2004 (2025) https://www.nature.com/articles/s41467-025-57255-1

19927 Jialiang Liang, Dudan Wang, Peng Zhen, et al., Combination of Density Functional Theory and Machine Learning Provides Deeper Insight of the Underlying Mechanism in the Ultraviolet/Persulfate System, Environ. Sci. Technol. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.est.4c14644

19928 Yuwei Xie, Wenzheng Chen, Zhantu Ye, et al., Mechanistic insight into the environmental fate of highly concerned transformation products of aqueous micropollutants during the solar/chlorine treatment, Water Res. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0043135425003264

19929 Hui Sun, Li-Heng Yang, Meng-Yun Fu, Bin Cui, Computational and Experimental Studies on the α-Functionalization of Ketones Using Domino Reactions: A Strategy to Increase Chemoselectivity at the α-Carbon of Ketones, Molecules, 30, 1114 (2025) https://doi.org/10.3390/molecules30051114

19930 Wenjun Xue, Xiaoyu Kuang, Xuanzhen Meng, et al., Identification and inhibition mechanism of novel collagen-derived hyaluronidase inhibitory peptides, Food Biosci., 66, 106263 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2212429225004390

19931 Yan Guo, Min Li, Tang Zhou, et al., Environmentally friendly bacterial cellulose hydrogel-derived aerogel and membrane for efficient water purification, J. Environ. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2213343725007195

19932 Bin Jiang, Qingzhi Lv, Ruisong Zhu, Zhigang Lei, Thermodynamics and molecular mechanisms for efficient capture of tert-butyl mercaptan by ionic liquids, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625009177

19933 Yuan Luo, Yujie Wang, Xuenuan Li, et al., Ultra-high ICE and long cycle stability sodium-ion battery anode: hybrid nanostructure of dominant pyridine N-doped sisal fiber derived carbon-MoS2, J. Mater. Chem. A (2025) https://pubs.rsc.org/en/content/articlelanding/2025/ta/d4ta09287b/ (Multiwfn was not properly cited!)

19934 Bin Liu, Jia-Chen Zhang, Ya-Ling Ye, On the potential of the WSi12 superatom as a drug carrier: a DFT study, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp00260e/

19935 Xin Wei, Jingwen Qiu, Han Wang, et al., Efficient glycolysis of Poly(ethylene terephthalate) to bis(hydroxyethyl) terephthalate catalyzed by non-metallic deep eutectic solvent, Chem. Eng. J., 508, 161115 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725019369

19936 Indranil Maity, Soubarno Chatterjee, Souvik Bhanja, A First-Principles-Based Comparative Study Between Pristine and Au-Modified Graphene Nanosheet Towards Acetaldehyde Sensing Performance, 2025 38th International Conference on VLSI Design and 2024 23rd International Conference on Embedded Systems (VLSID) https://ieeexplore.ieee.org/abstract/document/10900648 (Multiwfn was not properly cited!)

19937 Meiyi He, Ting Tan, Hui Hou, et al., Construction of Cross-Linked Polymer Phosphorescence by Functionalization of Cyclotriphosphazene, Adv. Opt. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adom.202403164

19938 Ling-Han Wang, Sen Lan, Zi-Bin Huang, et al., Reaction kinetic model of glycolysis of polyethylene terephthalate. Chem. Eng. Sci., 309, 121463 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925002866

19939 J. Binuja Jaxline, D. Arul Dhas, I. Hubert Joe, G. Vinitha, Crystal growth, spectroscopic investigation and third-order NLO property of novel organic single crystal 2-amino-5-methyl pyridinium oxalate, J. Opt. (2025) https://link.springer.com/article/10.1007/s12596-025-02604-y

19940 Yue Wu, Qin Ma, Qinling Liu, et al., Oral polyphenol-based microbeads with synergistic demulsification and fat locking for obesity treatment, Cell Biomater. (2025) https://doi.org/10.1016/j.celbio.2025.100019

19941 Sebastian Friedrich, Adrian Näder, Björn Drobot, et al., Synthesis of Nonadentate Ligand Diethylene Glycol-Bis(3-Aminopropyl Ether)-N,N,N′,N′-Tetraacetic Acid DEGTA and Its Complexation Behavior toward Trivalent Lanthanides and Actinides, Inorg. Chem. (2025) https://pubs.acs.org/doi/full/10.1021/acs.inorgchem.4c05049

19942 Pengfei Zhang, Shuwei Tang, Da Wan, et al., Cation-Driven Vibrational Hierarchy in NaCdX (X = As, Sb) Thermoelectrics: From Static Insulation to Rattling-Like Dissipation, Chem. Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.chemmater.4c03102

19943 Tan-Hao Shi, De-Hui Tuo, Shogo Azuma, et al., Internal and External Pockets in Pillar[n]arene Sheets and Their Host–Guest Binding Beyond Cavity Volume Limitations, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.4c16440

19944 Rina Takano, Rika Uesugi, Daichi Iida, Takayuki Ishida, Four-Center Two-Electron Bond in 3,6-Di(tert-butyl)naphthalene-1,8-diyl Bis(tert-butyl Nitroxide), Asian J. Org. Chem. (2025) https://aces.onlinelibrary.wiley.com/doi/abs/10.1002/ajoc.202500049

19945 Tsz Wing Tang, Ritika Ritika, Mohsen Tamtaji, et al., Structured-Defect Engineering of Hexagonal Boron Nitride for Identified Visible Single-Photon Emitters, ACS Nano (2025) https://pubs.acs.org/doi/full/10.1021/acsnano.4c11413

19946 Zhanxin Jiang, Ziqi Hu, Yang-Rong Yao, et al., Diatomic C2/NC Ligand Induced Conformation Variation of Trimetallic Clusters within a Carbon Cage, J. Am. Chem. Soc. (2025) https://pubs.acs.org/doi/abs/10.1021/jacs.5c00850

19947 Jurğis Ruža, Pablo Leon, KyuJung Jun, et al., Benchmarking Classical Molecular Dynamics Simulations for Computational Screening of Lithium Polymer Electrolytes, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/67bf59b06dde43c9089b437d

19948 Bo Zhao, Christos Christodoulatos, Qiantao Shi, et al., Alkaline Hydrolysis of 1,3,5-trichloro-2,4,6-trinitrobenzene (TCTNB) During Spent Sulfuric Acid Neutralization Using Lime, Water Res. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0043135425003343

19949 Sara Rozas, Sonia Martín-Martel, Nuria Aguilar, et al., An in silico study on the carbon capture performance of menthol-based natural deep eutectic solvent, Fuel, 392, 134784 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0016236125005083

19950 Karthikeyan Asokan, Sumathi Sivaraman, Karthik Nallasamy, et al., Spectroscopic study, Quantum Chemical Investigations, In silico and Drug Likeness of 4-Chloro-6,7-dimethoxyquinazoline: A potent study of new anti-alzheimer agent, Ind. J. Biochem. Biophys., 62, 406 (2025) https://nopr.niscpr.res.in/bitstream/123456789/65447/1/IJBB%20Vol.62%284%29%20406-425.pdf

19951 D. Beryl Jacksy, D. Arul Dhas, I. Hubert Joe, G. Vinitha, Crystal growth, structural, computational, experimental analysis, and N–H…O hydrogen bonding interaction of 2,6-diaminopyridinium hydrogen malonate: a potential non-linear optical material, J. Mater. Sci. (2025) https://link.springer.com/article/10.1007/s10854-025-14469-9

19952 Zhen Wang, Qiming Wu, Yangyang Wang, et al., Process design and energy, exergy, economic, and environmental analysis of mixed entrainer extractive distillation separation of wastewater containing tetrahydrofuran and ethanol, Chem. Eng. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0009250925002556

19953 Zhina Zuo, Meng Cao, Wenbo Mu, et al., Selective absorption of fluorinated gases by deep eutectic solvents: Thermodynamics and molecular insights, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625009396

19954 Xiao Chen, Shanhao Deng, Wenjie Zhang, et al., First-Principles Prediction for Phosphorescence Spectra of Tetradentate Platinum(II) Complexes with Narrow Emission Width, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c08452

19955 Hongyue Zheng, Ke Zhang, Jigang Piao, et al., In situ valence-transited arsenic nanosheets for multi-modal therapy of colorectal cancer, Nat. Commun., 16, 2088 (2025) https://www.nature.com/articles/s41467-025-57376-7

19956 Jiawen Li, Xianguo Ji, Zhirong Sun, Simple one-pot synthesis of Co/Mo-loaded wheat bran biochar bimetallic composites for peroxymonosulfate activation to degrade ciprofloxacin: Mo promotes valence cycling of Co, J. Water Proc. Eng., 71, 107375 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2214714425004477 (Multiwfn was not properly cited!)

19957 Qing Wu, Zixu Huang, Aokui Sun, et al., Theoretical Design of L8-Core-Based Molecules by Stepwise Molecular Engineering of Non-Fullerene Acceptors, ACS Appl. Opt. Mater. (2025) https://pubs.acs.org/doi/abs/10.1021/acsaom.4c00533

19958 Junfeng Bai, Dan Liu, Lidong Zhang, et al., Towards hypergolic ignition modeling of monomethylhydrazine and nitrogen dioxide: Ab initio chemical kinetics of CH3NH/CH2NH2/CH2NH and nitrogen dioxide, Combust. Flame, 275, 114034 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0010218025000720

19959 Zhanpeng Wang, Yumei Tang, Lin Zhu, et al., Efficient Decolorization of Recovered Bis(hydroxyethylterephthalate) from Waste Polyester Textiles by Hydrophobic Deep Eutectic Solvents, ChemSusChem (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cssc.202402593

19960 Ban Chen, Shuangshuang Liu, Huiyin Xia, et al., Computer-Aided Drug Design in Research on Chinese Materia Medica: Methods, Applications, Advantages, and Challenges, Pharmaceutics, 17, 315 (2025) https://doi.org/10.3390/pharmaceutics17030315

19961 Natalia L. Bazyakina, Alexandra A. Skatova, Mikhail V. Moskalev, et al., Synthesis and Reactivity of Stable Open-Shell Gallylene, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c04768

19962 Jun-Wei Zha, Yuting Wan, Hang Luo, et al., Breaking the adverse correlation between thermal stability and electrical insulation in polymer dielectrics by rearranging the donor and acceptor units, ResearchSquare (2025) https://www.researchsquare.com/article/rs-6051609/v1

19963 He Sun, Yan Leng, Hongbo Liu, et al., Tuning Photophysical Properties and ESIPT Mechanism of 10-Hydroxybenzo[h]Quinoline by Ring-Annelation Modification:A Theoretical Study, ChemistrySelect, 10, e202405995 (2025) https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/slct.202405995

19964 Wenhui Li, Min Zhou, Zhenglin Liu, Yunren Qiu, Separation of Dy(III), Yb(III) and Y(III) by ultrafiltration using a rotating disk membrane based on shear-enhanced complexation to recover heavy rare earth elements in process wastewater: Laboratory studies and DFT calculations, Hydrometallurgy, 234, 106466 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0304386X25000313

19965 Hazem Abdelsalam, Mahmoud A.S. Sakr, Nahed H. Teleb, et al., The role of quantum-confined boron nitride nanotubes in gas monitoring: Adsorption and detection of NO, NO₂, SO₂, and SO₃., Comput. Theor. Chem., 1247, 115158 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25000945

19966 Danni Wang, Mengyu Ye, Huijuan Yu, et al., Rapid Detection of Zeranol Contamination in Cereals Using a Quaternary Ammonium-Functionalized Terphen[3]arene-Based Optical Sensor, Foods, 14, 863 (2025) https://doi.org/10.3390/foods14050863

19967 J-P. Tchapet Njafa, A. Maghame, E. V. Kameni Tcheuffa, S. G. Nana Engo, Advancing excited-state simulations for TADF emitters: An eXtended Tight-Binding framework for high-throughput screening and design, Arxiv (2025) https://arxiv.org/pdf/2502.20410

19968 ALEKSANDR S. KAZACHENKO, FERIDE AKMAN, UTKIRJON HOLIKULOV, et al., SYNTHESIS AND PHYSICOCHEMICAL STUDY OF GUM ARABIC SULFATES, cellulosechemtechnol.ro (2025) https://www.cellulosechemtechnol.ro/downloadfirstonline.php?file=17244

19969 Lu Xu1, Ding Wang, Xiaobo Yuan, et al., 5f Electron Induced Spin Transport by Sandwich-Type Phthalocyanine, Arxiv (2025) https://arxiv.org/pdf/2502.20696

19970 Jing Hao, Stuti Shukla, Rishi Gurnani, et al., Stereoisomerism of Vicinal Polydichloronorbornene for Ultra-High-Temperature Capacitive Energy Storage, Adv. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adma.202417625

19971 Yaxin Feng, Zhenfeng Shang, Ruifang Li, Xiufang Xu, Mechanism and Selectivity of Iron-Catalyzed [4+2] Cycloadditions of Unactivated Dienes: A Computational Study, J. Phys. Chem. A (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpca.4c07965

19972 M.J. Saadh, M. Mirzaei, Z.S. Ghnim, R.A. Kareem, et al., Computer-aided fabrication of an iron-tip enhanced nanocone for providing a smart carrier of Cycloserine (Seromycin) drug through a potential delivery process, Mater. Chem. Phys. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0254058425002925

19973 Yuri A. Mezenov, Semyon V. Bachinin, Yuliya A. Kenzhebayeva, et al., Transformation of 3D Metal–Organic Frameworks into Nanosheets with Enhanced Memristive Behavior for Electronic Data Processing, Adv. Sci. (2025) https://advanced.onlinelibrary.wiley.com/doi/pdfdirect/10.1002/advs.202405989

19974 Jia-Xin Kang, Cong-Qiao Xu, Umer Younis, et al., Unraveling the Mechanisms of Li+-Ion Adsorption and Migration on Graphyne and Its BN Analogs, J. Phys. Chem. C (2025) https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.4c08442

19975 Yijun Zhou, Pengyu Dong, Jinhong Liu, et al., Functional Groups-Dependent Tp-Based COF/MgIn2S4 S-Scheme Heterojunction for Photocatalytic Hydrogen Evolution, Adv. Funct. Mater. (2025) https://advanced.onlinelibrary.wiley.com/doi/full/10.1002/adfm.202500733

19976 Yu-Yi Ling, Qing-Hua Shen, Liang Hao, et al., Theranostic Rhenium Complexes as Suborganelle-Targeted Copper Ionophores To Stimulate Cuproptosis for Cancer Immunotherapy, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.5c01443
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19978 Qianqian Li, Feiwu Chen, Meiju Wei, Pd-catalyzed acylation and allylation of 2-alkynylanilines with 1,2-diphenylcyclopropenones and gem-difluorinated cyclopropanes: a DFT study, Org. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qo/d4qo02219j/

19979 Angarag Kashyap, Kripangkar Choudhury, Pradyumna Mazumdar, Diganta Choudhury, Interaction of tautomers of doxorubicin with guanine-cytosine base pair: a density functional theory study, J. Mol. Model. (2025) https://link.springer.com/article/10.1007/s00894-025-06331-w

19980 Miao Li, Yubei Zhang, Yaqun Dong, et al., A high-density energetic ammonium salt via a polynitropyrazolate counteranion, Dalton Trans. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/dt/d5dt00237k/

19981 Qiulong Gao, Jinxia Hu, Dong Pei, et al., Design and synthesis of boric acid-based deep eutectic solvents for green liquid superlubricity and bio-lubrication applications, Next Mater., 8, 100572 (2025) https://www.sciencedirect.com/science/article/pii/S2949822825000905

19982 Qiuyu Chen, Wanxiang Zhang, Zheng Liu, et al., Separation of aromatic/aliphatic hydrocarbons by alkenyl-functionalized ionic liquids: Phase equilibrium, separation mechanism and process performance, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625009700

19983 Fatma Zohra Imene Yeddou, Mohamed Ali Benmensour, Anissa Amar, Effect of the mixture composition of Acetonitrile/Benzene on excited state intramolecular proton transfer in 3-hydroxyflavone, theoretical insights: QTAIM, NBO, NLO behavior, thermodynamic and kinetic aspects, J. Mol. Graph. Model., 137, 109001 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1093326325000610

19984 Wenli Liu, Ruoyu Hu, Yu Wang, et al., Analysis of steric hindrance in the separation of ethanol–methyl acetate azeotropic mixture using deep eutectic solvents, AIChE J. (2025) https://aiche.onlinelibrary.wiley.com/doi/abs/10.1002/aic.18808

19985 Fahimeh ALIREZAPOUR, Kourosh BAMDAD, Yaghoob BABAMIR, Azadeh KHANMOHAMMADI, Insight from DFT Calculation on the Increasing Effect of the Cation-π Interaction on the Intramolecular Hydrogen Bond in Methyl Salicylate Complex with the Presence of Different Solvents, Chem. Res. Chin. Univ. (2025) https://link.springer.com/article/10.1007/s40242-025-4229-3

19986 Maximilian Michel, Sourav Kar, Lukas Endres, et al., The synthesis of a neutral boryne, Nat. Synth. (2025) https://www.nature.com/articles/s44160-025-00763-1

19987 Ebtesam Khodayar, Behnaz Abyaz, Morteza Zare, et al., Exploring tiopronin adsorption on pristine and Al/Ga-doped boron nitride nanoclusters: A DFT approach for enhanced drug delivery, J. Mol. Graph. Model., 137, 109002 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1093326325000622

19988 Monu, Binod Kumar Oram, Ankita Kothari, Biman Bandyopadhyay, Double proton transfer in formic, thioformic and dithioformic acid dimers: An energetic, mechanistic and kinetic investigation, Comput. Theor. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25001008

19989 Rui Sun, Caixia Yuan, Yanbo Wu, Planar tetracoordinate fluorine in FMg4Se4– cluster, Phys. Chem. Chem. Phys. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/cp/d4cp04625k/

19990 Qinghao Zhao, Ming-Jun Zhu, Lu Zhao, Synergistic release of lignin-carbohydrate structure by Lewis acid cations and anions to enhance delignification in deep eutectic solvents, Int. J. Biol. Macromol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0141813025022834

19991 Xiongjian Li, Yichen Wang, Erdong Bao, Nickel Diaminonaphthoquinone Complexes with Nickel–Nitrogen and Hydrogen Bonding toward Enhanced Lithium-Ion Storage, Energy Fuels (2025) https://pubs.acs.org/doi/abs/10.1021/acs.energyfuels.4c06059

19992 Chaozheng Li, Rivaille Liu, Hao Dong, et al., Theoretical insights into solvent polarity associated ESIPT behaviour for 2-(benzo[d]thiazol-2-yl)-4-(diphenylamino)phenol fluorophore, Mol. Phys. (2025) https://www.tandfonline.com/doi/abs/10.1080/00268976.2025.2471511

19993 Sourav Ranjan Ghosh, Sasthi Charan Halder, Suranjana Mitra, et al., Unravelling the effect of successive electron injection into the smallest cyclic boron cluster, B3n (n = +2, +1, 0, -1, -2, -3) – electronic structure analysis, J. Mol. Graph. Model. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1093326325000580

19994 Furong Xie, Rong Chen, Chao Deng, et al., Synergetic “amine scissors” break down cured epoxy resins with nearly 100% degradation efficiency, Chem. Eng. J. (2025) https://www.sciencedirect.com/science/article/abs/pii/S1385894725019965

19995 Yexin Zhang, Yuying Wei, Yuhan Li, et al., Luminescent Metal–Organic Framework with Negative Electrostatic Pores for Highly Selective GDP Sensing, Inorg. Chem. (2025) https://pubs.acs.org/doi/abs/10.1021/acs.inorgchem.4c05544

19996 Yanzhi Liu, Wenbo Zhang, Mengyang Li, Noncovalent interactions and properties of host–guest systems based on C82/C82Gd bucky-balls and symmetry broken nanohoop TP-[11]CPP, J. Chem. Phys., 162, 094303 (2025) https://pubs.aip.org/aip/jcp/article-abstract/162/9/094303/3338241/Noncovalent-interactions-and-properties-of-host

19997 Fasila P. M., Rahana Ameen, Biju A. R., Exploring the explosive potential of 2,3-dihydrofuran derivatives as novel insensitive high-energy density materials, J. Mol. Model. (2025) https://link.springer.com/article/10.1007/s00894-025-06334-7

19998 Xuyi Zhang, Xun Zhang, Bicheng Deng, et al., Size-Dependent rare earth extraction: Computational decoding of phosphorylcarboxylic acid complexes and 4f5d6s electron chemical bonding, Sep. Purif. Technol. (2025) https://www.sciencedirect.com/science/article/abs/pii/S138358662500992X

19999 Yifan Wu, Chuanxing Yang, Lu Li, et al., Polychromatic Fluorescent Sensor for Hydrogen Sulfate Anion Recognition Based on Molecular Conformation Transformation, Sens. Actuat. B (2025) https://www.sciencedirect.com/science/article/abs/pii/S0925400525003545

20000 Jin Feng, Yang Wu, Ze-Qi Yao, et al., Wrap-around self-assembly of interspersed topological organic heterostructures based on multi-faceted alignment, Mater. Chem. Front. (2025) https://pubs.rsc.org/en/content/articlelanding/2025/qm/d4qm01095g/ (Multiwfn was not properly cited!)

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

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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

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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

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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!)

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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!)

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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

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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

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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

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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!)

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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!)

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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

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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

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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!)

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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

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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!)

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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

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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

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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/

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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/

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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

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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/

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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

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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

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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

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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

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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

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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!)

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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

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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

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