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Journal of Computational Chemistry|December 6, 2018
Polarizable force field for RNA based on the classical drude oscillatorJustin A Lemkul, Alexander D MacKerellJournal of Computational Chemistry|December 15, 2018
The electronic structure of thorium monoxide: Ligand field assignment of states in the range 0-5 eVLeonid A Kaledin, Alexey L Kaledin, Michael C HeavenJournal of Computational Chemistry|December 22, 2018
Benson group additivity values of phosphines and phosphine oxides: Fast and accurate computational thermochemistry of organophosphorus speciesHannu T Vuori, J Mikko Rautiainen, Erkki T Kolehmainen, et al.Journal of Computational Chemistry|September 10, 2019
Homolytic Versus Heterolytic Bond Breaking in Functionalized [R-C20 H10 ]+ SystemsJingbai Li, Andrey Yu RogachevJournal of Computational Chemistry|February 25, 2020
Molecular dynamics analysis of Mg2+ -dependent cleavage of a pistol ribozyme reveals a fail-safe secondary ion for catalysisNewlyn N Joseph, Raktim N Roy, Thomas A SteitzJournal of Computational Chemistry|February 10, 2021
Challenging the electrostatic σ-hole picture of halogen bonding using minimal models and the interacting quantum atoms approachFernando Jiménez-Grávalos, Miguel Gallegos, Ángel Martín Pendás, et al.Journal of Computational Chemistry|November 21, 2020
Thermochemical stabilities of giant fullerenes using density functional tight binding theory and isodesmic-type reactionsSimone L Waite, Amir Karton, Bun Chan, et al.Journal of Computational Chemistry|November 9, 2021
Assessment of the van der Waals, Hubbard U parameter and spin-orbit coupling corrections on the 2D/3D structures from metal gold congeners clustersMaurício J Piotrowski, Renato P Orenha, Renato L T Parreira, et al.Journal of Computational Chemistry|April 23, 2022
A theoretical investigation into gallic acid pyrolysisJakob Kraus, Jens KortusJournal of Computational Chemistry|October 19, 2021
Analysis in silico of chemical reactivity employing the local hyper-softness in some classic aromatic compounds, boron aromatic clusters and all-metal aromatic clustersJorge I Martínez-Araya, Rafael IslasPageof 598