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Journal of Computational Chemistry|March 10, 2026
Extensions to Extended Tight-Binding Methods for Transition-Metal Containing SystemsSiyavash Moradi, Rebecca Tomann, Martin Head-Gordon, et al.Journal of Computational Chemistry|March 18, 2026
Tensor Hypercontraction Error Correction Using RegressionIshna Satyarth, Eric C Larson, Devin A MatthewsJournal of Computational Chemistry|March 9, 2026
A Theoretical Investigation on the Hydrogen Bond Based on the GLED Method of Bonding AnalysisStefano Borocci, Felice Grandinetti, Nico Sanna, et al.Journal of Computational Chemistry|February 8, 2024
Novel machine learning insights into the QM7b and QM9 quantum mechanics datasetsJulio J Valdés, Alain B TchagangJournal of Computational Chemistry|February 1, 2024
Advances in machine learning with chemical language models in molecular property and reaction outcome predictionsManajit Das, Ankit Ghosh, Raghavan B SunojJournal of Computational Chemistry|March 15, 2024
Use of caps in the auxiliary basis set formulation of the fragment molecular orbital methodDmitri G FedorovJournal of Computational Chemistry|March 24, 2024
Investigating proton tunneling dynamics in the time-dependent Schrödinger equationLuca NanniJournal of Computational Chemistry|March 29, 2024
Dichroism of plasmonic chiral nanoalloys by rational designPierpaolo D'Antoni, Daniele Toffoli, Giovanna Fronzoni, et al.Journal of Computational Chemistry|March 28, 2024
Synergistic regulation of chloride anion recognition using a triple-functional sites receptor with two different cationic effectorsQingqing Yao, Kun Yuan, Mengyang Li, et al.Journal of Computational Chemistry|March 14, 2024
Simulation study on functional group-modified Ni-MOF-74 for CH4/N2 adsorption separationYueyang Zhang, Gaofeng Hu, Xueting Gao, et al.Pageof 598