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Journal of Computational Chemistry|July 21, 2010
QM/MM method for metal-organic interfacesMaria L Sushko, Peter V Sushko, Igor V Abarenkov, et al.Journal of Computational Chemistry|July 21, 2010
Correlation between thermal conductivity and bond length alternation in carbon nanotubes: a combined reverse nonequilibrium molecular dynamics--crystal orbital analysisMohammad Alaghemandi, Joachim Schulte, Frédéric Leroy, et al.Journal of Computational Chemistry|July 21, 2010
Shape and size effects in π-π interactions: face-to-face dimersChaoyang ZhangJournal of Computational Chemistry|July 21, 2010
Domain decomposition-based structural condensation of large protein structures for understanding their conformational dynamicsJae In Kim, Sungsoo Na, Kilho EomJournal of Computational Chemistry|July 21, 2010
New procedure to evaluate aromaticity at the density functional theory, Hartree-Fock, and post-self-consistent field levelsPeng Bao, Zhong-Heng YuJournal of Computational Chemistry|November 28, 2008
GPCR-CA: A cellular automaton image approach for predicting G-protein-coupled receptor functional classesXuan Xiao, Pu Wang, Kuo-Chen ChouJournal of Computational Chemistry|January 14, 2009
The SAAP force field: development of the single amino acid potentials for 20 proteinogenic amino acids and Monte Carlo molecular simulation for short peptidesMichio Iwaoka, Naoki Kimura, Daisuke Yosida, et al.Journal of Computational Chemistry|February 17, 2009
Iterative diagonalization for orbital optimization in natural orbital functional theoryM Piris, J M UgaldeJournal of Computational Chemistry|September 15, 2010
Connectivity and binding-site recognition: applications relevant to drug designChristopher J R Illingworth, Paul D Scott, Kevin E B Parkes, et al.Journal of Computational Chemistry|September 15, 2010
Atomic forces for geometry-dependent point multipole and gaussian multipole modelsDennis M Elking, Lalith Perera, Robert Duke, et al.Pageof 598