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Journal of Molecular Modeling|September 8, 2026
Transition-metal functionalization of carbon nanotubes enables dual-mode transport and rapid aqueous release of 2-mercaptopyridine: A first-principles studyBahjat S Hameed, Faeq A Al-Temimei, Zainab S HussainJournal of Molecular Modeling|October 6, 2026
Deep learning-guided high-throughput screening and molecular dynamics simulations facilitate the discovery of potential FXIIa inhibitorsFengze Cai, Wanjun Chen, Song Xie, et al.Journal of Molecular Modeling|October 9, 2026
ReaxFF molecular dynamics study on the decomposition mechanism of AlH3 in NO2 gaseous environmentJun Jiang, Shui-Ping Zhou, Xiang Hu, et al.Journal of Molecular Modeling|October 9, 2026
Machine learning prediction of thermal sensitivity for energetic materials based on multi-source feature fusionXuan Zhang, Zheng-Tang Liu, Qi-Jun LiuJournal of Molecular Modeling|May 27, 2025
Electronic excitation behavior and anharmonic IR spectrum characteristics of RDXXinrui Zhang, Zhiyue HanJournal of Molecular Modeling|January 30, 2024
Enhanced hydrogen storage of alkaline earth metal-decorated Bn (n = 3-14) nanoclusters: a DFT studyParimala Devi Duraisamy, Prince Makarios Paul S, Praveena Gopalan, et al.Journal of Molecular Modeling|October 13, 2026
Systematic investigation of density functional theory methods for diorganotin 1,3-dithiole-2-thione-4,5-dithiolate complexes, R2Sn(dmit)Raíssa Ribeiro Domingues Brum, Jonathan B Brum, Glaucio Braga FerreiraJournal of Molecular Modeling|October 13, 2026
Sequential oxidative transformation of the chalcopyrite (001)-S surface by H 2 O and O 2 : electronic structure insights from DFT calculationsGuilherme Randow Nascimento, Selma Fabiana Bazan, Heitor Avelino de Abreu, et al.Journal of Molecular Modeling|October 13, 2026
Atomic-level engineering of multifunctional BixC16 nanocages for hydrogen storage, thermoelectric energy conversion, spintronics, and nanoelectronic applicationsBelqees Hassan, Manahil E E MofdalJournal of Molecular Modeling|October 18, 2026
Development and application of a new structural modeling approach for FTIR analysis of gelatin via PM3 calculationsPrateek Pathak, Djalila Boudemagh, Maria GrishinaPageof 708