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Journal of Computational Chemistry|December 17, 2011
A reliable and efficient first principles-based method for predicting pK(a) values. III. Adding explicit water molecules: can the theoretical slope be reproduced and pK(a) values predicted more accurately?Shuming ZhangJournal of Computational Chemistry|March 7, 2012
Chemical reactivity in the framework of pair density functional theoriesNicolás Otero, Marcos MandadoJournal of Computational Chemistry|March 7, 2012
A complete set of self-consistent charge density-functional tight-binding parametrization of zinc chalcogenides (ZnX; X=O, S, Se, and Te)Supriya Saha, Sougata Pal, Pranab Sarkar, et al.Journal of Computational Chemistry|December 21, 2011
Assessment of free energy predictors for ligand binding to a methyllysine histone code readerCen Gao, J Martin Herold, Dmitri KireevJournal of Computational Chemistry|December 21, 2011
Nature of the ring-closure process along the rearrangement of octa-1,3,5,7-tetraene to cycloocta-1,3,5-triene from the perspective of the electron localization function and catastrophe theoryJ Andrés, S Berski, L R Domingo, et al.Journal of Computational Chemistry|March 14, 2012
An automated approach for the parameterization of accurate intermolecular force-fields: pyridine as a case studyIvo Cacelli, Antonella Cimoli, Paolo Roberto Livotto, et al.Journal of Computational Chemistry|March 14, 2012
Vibrational averaging of the chemical shift in crystalline α-glycineMartin Dračínský, Petr BouřJournal of Computational Chemistry|March 6, 2012
Simulated infrared spectra of triflic acid during proton dissociationPatrick Laflamme, Alexandre Beaudoin, Thomas Chapaton, et al.Journal of Computational Chemistry|February 3, 2012
Fourier transform general formula for systematic potentialsKazuhiro IshidaJournal of Computational Chemistry|July 31, 2015
Transferability and additivity of dihedral parameters in polarizable and nonpolarizable empirical force fieldsMarie Zgarbová, Andreana M Rosnik, F Javier Luque, et al.Pageof 598