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Journal of Computational Chemistry|March 23, 2011
O(NlogN) continuous electrostatics method for fast calculation of solvation energies of biomoleculesP O Fedichev, E G Getmantsev, L I MenshikovJournal of Computational Chemistry|March 23, 2011
Combination of the CHARMM27 force field with united-atom lipid force fieldsNicolas Sapay, D Peter TielemanJournal of Computational Chemistry|April 25, 2019
Hydrogen splitting by pyramidalized 13-15 donor-acceptor cryptands: A computational studyMajid El-Hamdi, Alexey Y TimoshkinJournal of Computational Chemistry|April 25, 2019
Nature of halogen-centered intermolecular interactions in crystal growth and design: Fluorine-centered interactions in dimers in crystalline hexafluoropropylene as a prototypeArpita Varadwaj, Helder M Marques, Pradeep R VaradwajJournal of Computational Chemistry|June 21, 2019
MLatom: A program package for quantum chemical research assisted by machine learningPavlo O DralJournal of Computational Chemistry|April 25, 2015
Electronic stress tensor analysis of molecules in gas phase of CVD process for GeSbTe alloyHiroo Nozaki, Yuji Ikeda, Kazuhide Ichikawa, et al.Journal of Computational Chemistry|April 25, 2015
[DBU-H]+ and H2 o as effective catalyst form for 2,3-dihydropyrido[2,3-d]pyrimidin-4(1H)-ones: A DFT StudyHaiyan Yuan, Jingping ZhangJournal of Computational Chemistry|August 12, 2016
Calculating protein-ligand binding affinities with MMPBSA: Method and error analysisChanghao Wang, Peter H Nguyen, Kevin Pham, et al.Journal of Computational Chemistry|August 12, 2016
Description of excited states in [Re(Imidazole)(CO)3 (Phen)](+) including solvent and spin-orbit coupling effects: Density functional theory versus multiconfigurational wavefunction approachMaria Fumanal, Chantal DanielJournal of Computational Chemistry|May 9, 2023
Gas-phase thermochemistry of noncovalent ligand-alkali metal ion clusters: An impact of low frequenciesArseniy A Otlyotov, Yury MinenkovPageof 598