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Journal of Computational Chemistry|June 30, 2004
A fourth-order accurate, Numerov-type, three-point finite-difference discretization of electrochemical reaction-diffusion equations on nonuniform (exponentially expanding) spatial grids in one-dimensional space geometryLesław K BieniaszJournal of Computational Chemistry|June 30, 2004
Are the solvent effects critical in the modeling of polyoxoanions?Xavier López, Jorge A Fernández, Susanna Romo, et al.Journal of Computational Chemistry|June 9, 2004
Accuracy of free energies of hydration using CM1 and CM3 atomic chargesMarina Udier-Blagović, Patricia Morales De Tirado, Shoshannah A Pearlman, et al.Journal of Computational Chemistry|June 9, 2004
Assessing the reliability of density functional methods in the conformational study of polypeptides: the treatment of intraresidue nonbonding interactionsRoberto Improta, Vincenzo BaroneJournal of Computational Chemistry|June 9, 2004
Analytical method for the representation of atoms-in-molecules densitiesJ Fernández Rico, R López, G Ramírez, et al.Journal of Computational Chemistry|July 21, 2004
Fluctuation analysis and accuracy of a large-scale in silico screenH Merlitz, T Herges, W WenzelJournal of Computational Chemistry|December 9, 2004
A quantum chemical method for rapid optimization of protein structuresMitsuhito Wada, Minoru SakuraiJournal of Computational Chemistry|December 14, 2004
Charge donation to and dearomatization of benzene attending complexation: DFT estimates of binding energies of TpMXO(L) with benzene, for Tp = hydridotris(pyrazolyl) borate, MXO = MoNO, ReCO, and WNO, and L = ammonia, N-methylimidazole, pyridine, phosphine, methyl isocyanide, and carbon monoxideW Dean Harman, Carl TrindleJournal of Computational Chemistry|December 8, 2004
DommiMOE: an implementation of ligand field molecular mechanics in the molecular operating environmentRobert J Deeth, Natalie Fey, Benjamin Williams-HubbardJournal of Computational Chemistry|April 21, 2005
Hydration process as an activation of trans- and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic parametersJaroslav V Burda, Michal Zeizinger, Jerzy LeszczynskiPageof 598