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Journal of Computational Chemistry|September 10, 2003
Comparison of localization and delocalization indices obtained with Hartree-Fock and conventional correlated methods: effect of Coulomb correlationYi-Gui Wang, Cherif F Matta, Nick Henry WerstiukJournal of Computational Chemistry|September 10, 2003
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrixFrank NeeseJournal of Computational Chemistry|September 10, 2003
Free energy of solvation from molecular dynamics simulations for low dielectric solventsPaulo F B Gonçalves, Hubert StassenJournal of Computational Chemistry|September 10, 2003
Development of a multipopulation parallel genetic algorithm for structure solution from powder diffraction dataScott Habershon, Kenneth D M Harris, Roy L JohnstonJournal of Computational Chemistry|June 27, 2003
A theoretical ab initio study on the H(2)NO + O(3) reactionJulio Peiró-García, Víctor M Ramírez-Ramírez, Ignacio Nebot-GilJournal of Computational Chemistry|June 27, 2003
An ab initio study of microsolvation of LiF in water: structures and properties of LiF-Wn, n = 1-9 complexesD M Upadhyay, P C MishraJournal of Computational Chemistry|June 27, 2003
New analytic approximation to the standard molecular volume definition and its application to generalized Born calculationsMichael S Lee, Michael Feig, Freddie R Salsbury, et al.Journal of Computational Chemistry|June 24, 2003
The SAAP force field. A simple approach to a new all-atom protein force field by using single amino acid potential (SAAP) functions in various solventsMichio Iwaoka, Shuji TomodaJournal of Computational Chemistry|June 24, 2003
Many-body effects on structure and dynamics of aqueous ionic solutionsHannes H Loeffler, Bernd M RodeJournal of Computational Chemistry|June 24, 2003
A MCSCF method for ground and excited states based on full optimizations of successive Jacobi rotationsJoseph Ivanic, Klaus RuedenbergPageof 598