Papers recently cited Multiwfn are shown below, the indices are assigned according to publication date. To check full list of previous publications that cited Multiwfn, please click:
1-5000　5001-10000　10001-15000　15001-present

Note that this is just a partial, very incomplete statistics.

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