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Journal of Computational Chemistry|January 4, 2008
Kirchhoff atomic charges fitted to multipole moments: implementation for a virtual screening systemOlexander Yakovenko, Alexander A Oliferenko, Volodymyr G Bdzhola, et al.Journal of Computational Chemistry|December 29, 2007
Molecular dynamics of a calix[4]arene-containing polymer in dichloromethane solution: ability of the solvent molecules to fill the cavity of the macrocycleFrancisco Rodríguez-Ropero, David Zanuy, Carlos AlemánJournal of Computational Chemistry|December 29, 2007
A dual-level state-specific time-dependent density-functional theorySeiken Tokura, Takeshi Sato, Takao Tsuneda, et al.Journal of Computational Chemistry|December 29, 2007
Globally convergent computation of chemical equilibrium compositionSunil Patil, R C Aiyer, K C SharmaJournal of Computational Chemistry|December 29, 2007
Assessment of performance of the general purpose polarizable force field QMPFF3 in condensed phaseAlexander G Donchev, Nikolay G Galkin, Alexey A Illarionov, et al.Journal of Computational Chemistry|December 30, 2016
Predicting hydrophobic solvation by molecular simulation: 2. New united-atom model for alkanes, alkenes, and alkynesMiguel JorgeJournal of Computational Chemistry|January 5, 2017
ESES: Software for Eulerian solvent excluded surfaceBeibei Liu, Bao Wang, Rundong Zhao, et al.Journal of Computational Chemistry|January 5, 2017
Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASPNoèlia Pueyo Bellafont, Francesc Viñes, Wolfgang Hieringer, et al.Journal of Computational Chemistry|April 15, 2014
gWEGA: GPU-accelerated WEGA for molecular superposition and shape comparisonXin Yan, Jiabo Li, Qiong Gu, et al.Journal of Computational Chemistry|April 17, 2014
Microsecond simulations of DNA and ion transport in nanopores with novel ion-ion and ion-nucleotides effective potentialsPablo M De Biase, Suren Markosyan, Sergei NoskovPageof 593