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Journal of Computational Chemistry|February 13, 2019
Electronic and geometric structure analysis of neutral and anionic alkali metal complexes of the CX series (X = O, S, Se, Te, Po): The case of M(CX) n = 1-4 (M = Li, Na) and their dimersIsuru R Ariyarathna, Evangelos MiliordosJournal of Computational Chemistry|December 18, 2019
BAND NN: A Deep Learning Framework for Energy Prediction and Geometry Optimization of Organic Small MoleculesSiddhartha Laghuvarapu, Yashaswi Pathak, U Deva PriyakumarJournal of Computational Chemistry|December 1, 2020
Instanton calculations of tunneling splittings in chiral moleculesNityananda Sahu, Jeremy O Richardson, Robert BergerJournal of Computational Chemistry|November 23, 2020
A new release of MOPAC incorporating the INDO/S semiempirical model with CI excited statesRebecca L M GiesekingJournal of Computational Chemistry|November 22, 2017
Spatially constrained minimization of macromoleculesRobert E Bruccoleri, Martin KarplusJournal of Computational Chemistry|December 31, 2019
FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small moleculesAnmol Kumar, Ozge Yoluk, Alexander D MacKerellJournal of Computational Chemistry|January 28, 2020
Theoretical analysis of the kinetic isotope effect on carboxylation in RubisCOTianlong Jiang, Kenta Moriwaki, Osamu Kobayashi, et al.Journal of Computational Chemistry|March 1, 2020
Review and construction of interatomic potentials for molecular dynamics studies of hydrogen embrittlement in Fe─C based steelsXiaowang Zhou, Michael E Foster, Joseph A Ronevich, et al.Journal of Computational Chemistry|September 23, 2014
SLIM: an improved generalized Born implicit membrane modelJulia Setzler, Carolin Seith, Martin Brieg, et al.Journal of Computational Chemistry|August 22, 2014
Kinetics of radical-molecule reactions in aqueous solution: a benchmark study of the performance of density functional methodsAnnia Galano, Juan Raúl Alvarez-IdaboyPageof 598