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Journal of Computational Chemistry|October 9, 2004
Efficiency of the algorithms for the calculation of Slater molecular integrals in polyatomic moleculesJ Fernández Rico, R López, I Ema, et al.Journal of Computational Chemistry|November 18, 2004
Extensive theoretical studies on the low-lying electronic states of indium monochloride cation, InCl+Wenli Zou, Wenjian LiuJournal of Computational Chemistry|November 6, 2004
A scalable parallel Monte Carlo method for free energy simulations of molecular systemsMalek O Khan, Gareth Kennedy, Derek Y C ChanJournal of Computational Chemistry|June 7, 2005
Complexes of thiomandelate and captopril mercaptocarboxylate inhibitors to metallo-beta-lactamase by polarizable molecular mechanics. Validation on model binding sites by quantum chemistryJens Antony, Jean-Philip Piquemal, Nohad GreshJournal of Computational Chemistry|June 15, 2005
Attaining exponential convergence for the flux error with second- and fourth-order accurate finite-difference equations. Part 3. Application to electrochemical systems comprising second-order chemical reactionsManfred RudolphJournal of Computational Chemistry|June 9, 2005
Solving the Poisson-Boltzmann equation with the specialized computer chip MD-GRAPE-2Siegfried HöfingerJournal of Computational Chemistry|June 16, 2005
Electron pairing and chemical bonds. Electron fluctuation and pair localization in ELF domainsRobert Ponec, Joaquin ChavesJournal of Computational Chemistry|June 18, 2005
Adaptation of a fast Fourier transform-based docking algorithm for protein designPo-Ssu Huang, John J Love, Stephen L MayoJournal of Computational Chemistry|May 18, 2005
Strategies for increasing the efficiency of a genetic algorithm for the structural optimization of nanoalloy clustersLesley D Lloyd, Roy L Johnston, Said SalhiJournal of Computational Chemistry|May 18, 2005
A CSOV study of the difference between HF and DFT intermolecular interaction energy values: the importance of the charge transfer contributionJean-Philip Piquemal, Antonio Marquez, Olivier Parisel, et al.Pageof 593