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Journal of Computational Chemistry|November 25, 2003
Systematic quantum chemical study of DNA-base tautomersM Piacenza, S GrimmeJournal of Computational Chemistry|November 25, 2003
New reaction simulator "LUMMOX" and its application for prediction of catalytic activitiesTakao Motoki, Akinobu ShigaJournal of Computational Chemistry|November 25, 2003
Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to the halogensIvan Tubert-Brohman, Cristiano Ruch Werneck Guimarães, Matthew P Repasky, et al.Journal of Computational Chemistry|September 30, 2003
Adsorption of organic substances on broken clay surfaces: a quantum chemical studyAdélia J A Aquino, Daniel Tunega, Georg Haberhauer, et al.Journal of Computational Chemistry|September 30, 2003
Efficient evaluation of the effective dielectric function of a macromolecule in aqueous solutionUrs Haberthür, Nicolas Majeux, Philipp Werner, et al.Journal of Computational Chemistry|August 20, 2003
Ab initio investigation on the reaction path and rate for the gas-phase reaction of HO + H2O H2O + OHTadafumi Uchimaru, Asit K Chandra, Seiji Tsuzuki, et al.Journal of Computational Chemistry|August 20, 2003
Detailed analysis of grid-based molecular docking: A case study of CDOCKER-A CHARMm-based MD docking algorithmGuosheng Wu, Daniel H Robertson, Charles L Brooks, et al.Journal of Computational Chemistry|August 20, 2003
STO and GTO field-induced polarization functions for H to KrDelano P Chong, Myrta Grüning, Evert Jan BaerendsJournal of Computational Chemistry|August 20, 2003
Continuum and discrete calculation of fractional contributions to solvation free energyAntonio Morreale, Josep Lluis Gelpí, F Javier Luque, et al.Journal of Computational Chemistry|November 25, 2003
Ground- and excited-state properties of DNA base molecules from plane-wave calculations using ultrasoft pseudopotentialsM Preuss, W G Schmidt, K Seino, et al.Pageof 598