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Journal of Computational Chemistry|February 7, 2007
Influence of temperature, friction, and random forces on folding of the B-domain of staphylococcal protein A: all-atom molecular dynamics in implicit solventAnna Jagielska, Harold A ScheragaJournal of Computational Chemistry|February 3, 2007
Computation of large systems with an economic basis set: structures and reactivity indices of nucleic acid base pairs from density functional theoryW J Fan, R Q Zhang, Shubin LiuJournal of Computational Chemistry|February 3, 2007
Kinetic mechanism of the hydrogen abstraction reactions of the chlorine atoms with CH3CF2Cl and CH3CFCl2: a dual level direct dynamics studyYue-Meng Ji, Xiao-Lei Zhao, Ze-Sheng Li, et al.Journal of Computational Chemistry|October 25, 2006
The Lewis legacy: the chemical bond--a territory and heartland of chemistrySason ShaikJournal of Computational Chemistry|November 17, 2006
Pair interaction energy decomposition analysisDmitri G Fedorov, Kazuo KitauraJournal of Computational Chemistry|November 17, 2006
Bond electron pair: its relevance and analysis from the quantum chemistry point of viewJean-Paul Malrieu, Nathalie Guihéry, Carmen Jiménez Calzado, et al.Journal of Computational Chemistry|November 15, 2006
Electronic structure and bonding studies on triple-decker sandwich complexes with a P6 middle ringDandamudi Usha Rani, Dasari L V K Prasad, John F Nixon, et al.Journal of Computational Chemistry|April 29, 2005
Efficient charge assignment and back interpolation in multigrid methods for molecular dynamicsSanjay Banerjee, John A BoardJournal of Computational Chemistry|June 2, 2005
Building cavities in a fluid of spherical or rod-like particles: a contribution to the solvation free energy in isotropic and anisotropic polarizable continuum modelCaterina Benzi, Maurizio Cossi, Roberto Improta, et al.Journal of Computational Chemistry|July 22, 2005
A new GROMOS force field for hexopyranose-based carbohydratesRoberto D Lins, Philippe H HünenbergerPageof 598