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Journal of Molecular Modeling|November 28, 2025
Feasibility of the inhibitor development for SARS-CoV-2: a systematic approach for drug designGuangzhou Sun, Quanshan Shi, Yuting Song, et al.Journal of Molecular Modeling|November 26, 2025
Nonlinear optical response of Pristine and Halogen-Doped Diisopropylammonium Bromide: a theoretical approachEkramul Kabir, Mamataj KhatunJournal of Molecular Modeling|November 22, 2025
Atomic-level insight into the thermal decomposition of HMX/TEX mixed explosives via reactive molecular dynamicsFang Chen, Fangqi Mi, Tianhao Li, et al.Journal of Molecular Modeling|November 18, 2025
Chitosan-supported graphite as an anodic counter electrode for stable organic solar cell applications: insight from first-principles studiesDavid O Idisi, Evans M Benecha, Joseph K O Asante, et al.Journal of Molecular Modeling|November 19, 2025
Theoretical study on the bonding properties and separation performance of ligands with symmetric and asymmetric side rings and ortho-phenanthroline skeletons for Am(III)/Eu(III)Wei Wei, Qijie Huang, Congcong Liang, et al.Journal of Molecular Modeling|January 13, 2025
Towards a unified fold-cusp model for bond polarity scaling: electron rearrangements in the pyrolytic isomerization of cubane to cyclooctatetraeneLeandro Ayarde-Henríquez, Cristian Guerra, Patricia Pérez, et al.Journal of Molecular Modeling|January 13, 2025
Molecular structure characteristic of coals of different rankXiulin Shang, Zhongqi Wei, Di Tang, et al.Journal of Molecular Modeling|January 8, 2025
Transition state theoretical modelling of molecular diffusion within the narrow pores of brewsterite zeoliteYali Feng, Fang Zhao, Xiaofeng YangJournal of Molecular Modeling|January 8, 2025
TransConv: convolution-infused transformer for protein secondary structure predictionSayantan Das, Subhayu Ghosh, Nanda Dulal JanaJournal of Molecular Modeling|January 6, 2025
DFT investigation of green stabilizer reactions: curcumin in nitrocellulose-based propellantsNathália M P Rosa, Matheus Máximo-Canadas, João Luís do Nascimento Mossri, et al.Pageof 696