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Journal of Computational Chemistry|July 11, 2012
Electron-pair density decomposition for core-valence separable systemsJian Wang, Yu Wang, Jesus M UgaldeJournal of Computational Chemistry|July 12, 2012
The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatinDiego Paschoal, Bruna L Marcial, Juliana Fedoce Lopes, et al.Journal of Computational Chemistry|July 13, 2012
Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditionsM V Vener, A N Egorova, A V Churakov, et al.Journal of Computational Chemistry|February 5, 2015
Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studiesAmir Karton, Lars GoerigkJournal of Computational Chemistry|February 5, 2015
Quantifying electro/nucleophilicity by partitioning the dual descriptorVincent Tognetti, Christophe Morell, Laurent JoubertJournal of Computational Chemistry|October 22, 2021
Benchmark ab initio proton affinity and gas-phase basicity of α-alanine based on coupled-cluster theory and statistical mechanicsAttila Á Dékány, Gábor CzakóJournal of Computational Chemistry|April 13, 2022
Fulleride-metal η5 sandwich and multi-decker sandwich complexes: A DFT predictionSebastian Anila, Cherumuttathu H SureshJournal of Computational Chemistry|April 12, 2022
Ab initio characterization of the aluminum dimer in its X and A electronic statesJacek KoputJournal of Computational Chemistry|April 18, 2019
Scaling molecular dynamics beyond 100,000 processor cores for large-scale biophysical simulationsJaewoon Jung, Wataru Nishima, Marcus Daniels, et al.Journal of Computational Chemistry|April 18, 2018
StreaMD: Advanced analysis of molecular dynamics using RMaximilian J Dombrowsky, Sven Jager, Benjamin Schiller, et al.Pageof 598