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Journal of Computational Chemistry|October 25, 2017
Single determinant N-representability and the kernel energy method applied to water clustersWalter Polkosnik, Lou MassaJournal of Computational Chemistry|August 24, 2017
Instanton rate constant calculations close to and above the crossover temperatureSean McConnell, Johannes KästnerJournal of Computational Chemistry|August 26, 2017
Efficacy of independence sampling in replica exchange simulations of ordered and disordered proteinsKuo Hao Lee, Jianhan ChenJournal of Computational Chemistry|August 30, 2017
Revised CHARMM force field parameters for iron-containing cofactors of photosystem IISuliman Adam, Michaela Knapp-Mohammady, Jun Yi, et al.Journal of Computational Chemistry|July 2, 2016
molSimplify: A toolkit for automating discovery in inorganic chemistryEfthymios I Ioannidis, Terry Z H Gani, Heather J KulikJournal of Computational Chemistry|October 13, 2017
GenIce: Hydrogen-Disordered Ice GeneratorMasakazu Matsumoto, Takuma Yagasaki, Hideki TanakaJournal of Computational Chemistry|October 13, 2017
Information on Gas-Phase Diatomic Molecules from Magnetically Induced Current DensitiesLuis Alvarez-Thon, Liliana MamminoJournal of Computational Chemistry|October 1, 2015
Low-energy structures of benzene clusters with a novel accurate potential surfaceM Bartolomei, F Pirani, J M C MarquesJournal of Computational Chemistry|August 11, 2015
Modeling exact exchange potential in spherically confined atomsSergei F VyboishchikovJournal of Computational Chemistry|September 28, 2015
Does enhanced oxygen activation always facilitate CO oxidation on gold clusters?Krishnakanta Mondal, Arup Banerjee, Alessandro Fortunelli, et al.Pageof 598