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Journal of Computational Chemistry|July 10, 2008
Gaussian basis set of double zeta quality for atoms K through Kr: application in DFT calculations of molecular propertiesG G Camiletti, S F Machado, F E JorgeJournal of Computational Chemistry|October 11, 2007
A computational NQR study on the hydrogen-bonded lattice of cytosine-5-acetic acidMahmoud Mirzaei, Nasser L HadipourJournal of Computational Chemistry|September 6, 2007
Ab initio direct dynamics studies on the reactions of chlorine atom with CH3-nFnCH2OH (n = 1-3)Ying Wang, Jing-Yao Liu, Ze-Sheng LiJournal of Computational Chemistry|October 6, 2007
FACTS: Fast analytical continuum treatment of solvationUrs Haberthür, Amedeo CaflischJournal of Computational Chemistry|October 6, 2007
Manager-worker-based model for the parallelization of quantum Monte Carlo on heterogeneous and homogeneous networksMichael T Feldmann, Julian C Cummings, David R Kent, et al.Journal of Computational Chemistry|July 17, 2008
Force-field modeling through quantum mechanical calculations: molecular dynamics simulations of a nematogenic molecule in its condensed phasesIvo Cacelli, Carlo Federico Lami, Giacomo PrampoliniJournal of Computational Chemistry|July 17, 2008
Application of semiempirical long-range dispersion corrections to periodic systems in density functional theoryTorsten Kerber, Marek Sierka, Joachim SauerJournal of Computational Chemistry|July 17, 2008
Enveloping triangulation method for detecting internal cavities in proteins and algorithm for computing their surface areas and volumesJán Busa, Shura Hayryan, Chin-Kun Hu, et al.Journal of Computational Chemistry|April 29, 2009
Geometric similarity between protein-RNA interfacesPeng Zhou, Jianwei Zou, Feifei Tian, et al.Journal of Computational Chemistry|April 29, 2009
QSAR of antilipid peroxidative activity of substituted benzodioxoles using chemometric toolsIndrani Mitra, Kunal Roy, Achintya SahaPageof 598