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Journal of Computational Chemistry|August 3, 2016
Ab initio potential energy surface and vibration-rotation energy levels of silicon dicarbide, SiC2Jacek KoputJournal of Computational Chemistry|August 28, 2025
In-Medium Similarity Renormalization Group Approach for Closed-Shell AtomsTsogbayar Tsednee, Aliakbar Sepehri, Mark R HoffmannJournal of Computational Chemistry|June 20, 2020
Sensing mechanism elucidation of a europium(III) metal-organic framework selective to aniline: A theoretical insight by means of multiconfigurational calculationsYoan Hidalgo-Rosa, Manuel A Treto-Suárez, Eduardo Schott, et al.Journal of Computational Chemistry|August 13, 2021
AutoMeKin2021: An open-source program for automated reaction discoveryEmilio Martínez-Núñez, George L Barnes, David R Glowacki, et al.Journal of Computational Chemistry|August 20, 2021
Hydration of selenolate moiety: Ab initio investigation of properties of O-H⋯Se(-) hydrogen bonds in CH3 Se(-)⋯(H2 O)n clustersValerii V Karpov, Aleksandra M Puzyk, Peter M Tolstoy, et al.Journal of Computational Chemistry|September 8, 2021
Mixed-solvent molecular dynamics simulation-based discovery of a putative allosteric site on regulator of G protein signaling 4Wallace K B Chan, Debarati DasGupta, Heather A Carlson, et al.Journal of Computational Chemistry|May 13, 2021
MonteCarbo: A software to generate and dock multifunctionalized ring moleculesSantiago Alonso-GilJournal of Computational Chemistry|May 12, 2021
Dissociation of hydrogen peroxide in water and methanol through a biased molecular dynamics investigationHieu C Dong, Thi H Ho, Thu M Nguyen, et al.Journal of Computational Chemistry|May 12, 2021
Modeling UV-Vis spectra of low dimensional materials using electrostatic embedding: The case of CdSeDavide Luise, Liam Wilbraham, Frédéric Labat, et al.Pageof 594