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.

21601 Zhe Shi, Hua Wu, Shirong Zhang, et al., Feasibility of halogen-encapsulated B16N16 nanoclusters as anode materials for lithium-ion batteries by DFT, Comput. Theor. Chem., 1251, 115344 (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002804

21602 Weilong Kong, Heng Zhang, Yuxin Zhou, et al., Ultralow-Temperature Carboxylate Electrolyte for High-Voltage Lithium Metal Batteries, ACS Appl. Mater. Interfaces (2025) https://pubs.acs.org/doi/abs/10.1021/acsami.5c08517

21603 Guobin Song, Wencong Fan, Jing Zhang, et al., Insights into the adsorption behavior and mechanism of ionic dyes on carbon nanotubes with different functional groups, Diamond Relat. Mater., 157, 112577 (2025) https://www.sciencedirect.com/science/article/abs/pii/S092596352500634X

21604 Yao Yu, Tiantian Xue, Chenyu Zhu, et al., High-Strength and Thermal Insulating Polyimide Aerogel Fibers with Porous-Cortex-Dense-Core Structure Enabled by Hierarchical Phase Separation, Adv. Fiber Mater. (2025) https://link.springer.com/article/10.1007/s42765-025-00573-2 (Multiwfn was not properly cited!)

21605 Yuansheng Liu, Hai Su, Mengjie Li, et al., A high donor co-solvent for dendrite-free and long-cycling zinc ion batteries, Sci. China Chem. (2025) https://link.springer.com/article/10.1007/s11426-025-2686-2

21606 Eya Toumi, Mariam Siala, Emna Khdhiri, et al., Comprehensive analysis of Optical Properties, Vibrational and Antibacterial Study of a Novel Antimony(III) Halide Semiconductor Templated by 2-Methylimidazole, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025017776

21607 Cheng Zeng, Richao Shen, Yong Li, et al., Synthesis of pyridinium-based fluorescence compounds with different counter anions and their piezochromism property and antimicrobial activity, J. Photochem. Photobiol. A, 469, 116594 (2025) https://www.sciencedirect.com/science/article/abs/pii/S101060302500334X

21608 Anshuman Bera, Anik Mukhopadhyay, Tejas Thorat, Sivaranjana Reddy Vennapusa, Theoretical insights into the excited-state intramolecular proton transfer in diacetyle naphthalenediamine and its derivatives, Comput. Theor. Chem. (2025) https://www.sciencedirect.com/science/article/abs/pii/S2210271X25002671

21609 Issam Ameziane El Hassani, Arulraj Ramalingam, Salma Mortada, et al., Synthesis, X-ray, Hirshfeld surface, DFT, Non-covalent interaction, antihyperglycemic activity and molecular docking studies of (E)-N'-(2-chlorobenzylidene)-2-((5-phenyl-1H-pyrazol-3-yl)oxy)acetohydrazide, J. Mol. Struct. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0022286025017831

21610 Xiangshang Shan, Yuting Zhao, Mengmeng Ge, et al., Effect of ionic liquid saturation on electrode interface behavior and capacitance, Appl. Surf. Sci. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0169433225016174 (Multiwfn was not properly cited!)

21611 Xin Zhao, Jianzhong Fan, Songsong Liu, et al., Construction of efficient red and near-infrared thermally activated delayed fluorescence molecules via donor engineering strategy: A theoretical perspective, Chem. Phys., 598, 112829 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0301010425002307

21612 Xiaolei Zhang, Dongjun Lv, Bingwen Li, et al., Polydopamine-functionalized magnetic algae composite for efficient removal of polystyrene microplastics: Mechanistic insights and performance, Coll. Surf. A, 725, 137594 (2025) https://www.sciencedirect.com/science/article/abs/pii/S0927775725014979

21613 Cheng-Tien Hsieh, Wenda Wu, Karam Eeso, et al., Unveiling the Reactivity of Fluoropolymers with Sodium Metal: Mechanistic Insights and Battery Implications, JACS Au (2025) https://pubs.acs.org/doi/full/10.1021/jacsau.5c00552

21614 M. Nandhini, Gopinath Samykannu, S. Vijayakumar, Atomistic design of smart phosphorene nanocarriers for curcumin delivery: a DFT–MD study of doping and defect modulation, Struct. Chem. (2025) https://link.springer.com/article/10.1007/s11224-025-02548-w

21615 Chenxu Wang, Yizhen Tang, Kangying Guo, et al., Mechanisms of antibiotic combined pollutants removal using a pulp reject-based flocculant: An insight from antibiotic structure, Sep. Purif. Technol., 376, 134138 (2025) https://www.sciencedirect.com/science/article/abs/pii/S1383586625027352

21616 Jiarui Zeng, Chang-Chun He, Shao-Bin Qiu, Yao Yao, Orbital Inversion Mechanisms Hidden in Strongly-Correlated Radical Systems, ChemRxiv (2025) https://chemrxiv.org/engage/chemrxiv/article-details/685bcb041a8f9bdab57abfce

21617 Rahul A. Shinde, Vishnu A. Adole, Rajendra H. Patil, et al., Harnessing thiazole chemistry for antifungal strategies through an experimental and computational chemistry approach: anti-biofilm, molecular docking, dynamics, and DFT analysis, RSC Adv., 15, 21838 (2025) https://pubs.rsc.org/en/content/articlehtml/2025/ra/d5ra00657k

21618 Cai-Rong Zhang, Li Ma, Yu Wang, et al., Theoretical Study on the Fluorination of D-π-A-π Type Donors for Organic Solar Cells, J. Elect. Mater. (2025) https://link.springer.com/article/10.1007/s11664-025-12099-9

21619 Guifang Liu, Junyi Zhao, Yuxi Zhao, et al., Molecular dynamics insights into polypropylene microplastics adsorption onto PDMS coated sponge, Environ. Pollut. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0269749125011066

21620 J. Srivats, Chaitanya Dharmendrakumar Gandhi, Praveenkumar Sappidi, Poly(benzyl acrylate) structural and thermodynamic properties in imidazolium-based ionic liquids: A molecular dynamics simulations study, Chem. Phys. (2025) https://www.sciencedirect.com/science/article/abs/pii/S0301010425002290