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Journal of Computational Chemistry|January 12, 2022
Ground-state potential energy functions and vibration-rotation energy levels of beryllium lithium and its cationJacek KoputJournal of Computational Chemistry|March 12, 2021
LIMONADA: A database dedicated to the simulation of biological membranesJean-Marc Crowet, Sébastien Buchoux, Nicolas Belloy, et al.Journal of Computational Chemistry|March 13, 2021
Drug repositioning to target NSP15 protein on SARS-CoV-2 as possible COVID-19 treatmentYudibeth Sixto-López, Marlet Martínez-ArchundiaJournal of Computational Chemistry|March 5, 2021
PyRad: A software shell for simulating radiolysis with Qball packageNikolai Andreadi, Artem Mitrofanov, Artem Eliseev, et al.Journal of Computational Chemistry|November 3, 2022
Redox-active ligands as a challenge for electronic structure methodsUrsula Rastetter, Axel Jacobi von Wangelin, Carmen HerrmannJournal of Computational Chemistry|September 28, 2022
Effect of ZrS2 load single/dual-atom catalysts on the hydrogen evolution reaction: A first-principles studyShizhi Dong, Yanshuai Li, Hongyu Hu, et al.Journal of Computational Chemistry|September 28, 2022
Benchmark of density functional theory methods for the study of organic polysulfidesJyoti Sharma, Pier Alexandre ChampagneJournal of Computational Chemistry|October 3, 2022
Toward more potent imidazopyridine inhibitors of Candida albicans Bdf1: Modeling the role of structural waters in selective ligand bindingYingsheng Zhou, Justin M Overhulse, Nathan J Dupper, et al.Journal of Computational Chemistry|September 8, 2022
Bonding and 13 C-NMR properties of coinage metal tris(ethylene) and tris(norbornene) complexes: Evaluation of the role of relativistic effects from DFT calculationsAlvaro Muñoz-Castro, H V Rasika DiasJournal of Computational Chemistry|September 24, 2022
Development of QM/MM (ABEEM polarizable force field) method to simulate the excision reaction mechanism of damaged cytosineCui Liu, Yang Ren, Xiao-Qin Gao, et al.Pageof 598