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Journal of Computational Chemistry|June 5, 2013
Continuous development of schemes for parallel computing of the electrostatics in biological systems: implementation in DelPhiChuan Li, Marharyta Petukh, Lin Li, et al.Journal of Computational Chemistry|October 15, 2013
Refinement of the application of the GROMOS 54A7 force field to β-peptidesZhixiong Lin, Wilfred F van GunsterenJournal of Computational Chemistry|October 17, 2013
Incorporating the excluded solvent volume and surface charges for computing solvation free energyPei-Kun YangJournal of Computational Chemistry|November 14, 2013
Quantitative structure-property relationship modeling of Grätzel solar cell dyesVishwesh Venkatraman, Per-Olof Åstrand, Bjørn Kåre AlsbergJournal of Computational Chemistry|November 14, 2013
Multiscale simulation of pollution gases adsorption in porous organic cage CC3Wenliang Li, Jingping ZhangJournal of Computational Chemistry|August 6, 2013
Finite-field method with unbiased polarizable continuum model for evaluation of the second hyperpolarizability of an open-shell singlet molecule in solventsTomoya Inui, Yasuteru Shigeta, Katsuki Okuno, et al.Journal of Computational Chemistry|September 19, 2013
CENCALC: a computational tool for conformational entropy calculations from molecular simulationsErnesto Suárez, Natalia Díaz, Jefferson Méndez, et al.Journal of Computational Chemistry|July 6, 2013
Comparison of treecodes for computing electrostatic potentials in charged particle systems with disjoint targets and sourcesHenry A Boateng, Robert KrasnyJournal of Computational Chemistry|July 9, 2013
CHARMM36 all-atom additive protein force field: validation based on comparison to NMR dataJing Huang, Alexander D MacKerellJournal of Computational Chemistry|July 23, 2013
Ab initio study of the high-temperature phase transition in crystalline GeO2Volker L Deringer, Marck Lumeij, Ralf P Stoffel, et al.Pageof 598