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Journal of Computational Chemistry|June 30, 2004
Accurate description of van der Waals complexes by density functional theory including empirical correctionsStefan GrimmeJournal of Computational Chemistry|June 30, 2004
Hydrogen bonding and solvatochromatic shift of the lowest 1(n, pi*) excitation of s-tetrazine in its hydrated clusters and dilute solutionsDaiqian Xie, Jun ZengJournal of Computational Chemistry|June 30, 2004
CHARMM fluctuating charge force field for proteins: II protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic modelSandeep Patel, Alexander D Mackerell, Charles L BrooksJournal of Computational Chemistry|June 30, 2004
A tessellationless integration grid for the polarizable continuum model reaction fieldChristian Silvio PomelliJournal of Computational Chemistry|April 30, 2004
Sampling protein conformations and pathwaysMing Lei, Maria I Zavodszky, Leslie A Kuhn, et al.Journal of Computational Chemistry|February 24, 2004
A multilayered approach to approximating solute polarizationRichard I Maurer, Christopher A ReynoldsJournal of Computational Chemistry|February 24, 2004
SVMtm: support vector machines to predict transmembrane segmentsZheng Yuan, John S Mattick, Rohan D TeasdaleJournal of Computational Chemistry|February 24, 2004
Performance of the Harris functional for extended basis sets at the Hartree-Fock and density functional levelsJohn CullenJournal of Computational Chemistry|February 24, 2004
Intramolecular C-H...Ccarbene hydrogen bonds and competing interactions in monoprotonated tripodal carbenesSiân T Howard, Colin D AbernethyJournal of Computational Chemistry|February 24, 2004
A generating equation for mixing rules and two new mixing rules for interatomic potential energy parametersAli Khalaf Al-Matar, David A RockstrawPageof 598