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Journal of Computational Chemistry|December 7, 2005
Application of standard DFT theory for nonbonded interactions in soft matter: prototype study of poly-para-phenyleneMarcelo Alves-Santos, Liliana Y A Dávila, Helena M Petrilli, et al.Journal of Computational Chemistry|November 29, 2005
Reaction of nitrones with silyl ketene acetals: a DFT studyAnne Milet, Yves Gimbert, Andrew E GreeneJournal of Computational Chemistry|November 3, 2009
Conformational populations of ligand-sized molecules by replica exchange molecular dynamics and temperature reweightingHisashi Okumura, Emilio Gallicchio, Ronald M LevyJournal of Computational Chemistry|November 3, 2009
Barrier heights for H-atom abstraction by H*O2 from n-butanol--a simple yet exacting test for model chemistries?Gráinne Black, John M SimmieJournal of Computational Chemistry|April 2, 2002
Linear scaling local correlation approach for solving the coupled cluster equations of large systemsShuhua Li, Jing Ma, Yuansheng JiangJournal of Computational Chemistry|April 2, 2002
Efficient linear algebra routines for symmetric matrices stored in packed formReinhart Ahlrichs, Kakha TsereteliJournal of Computational Chemistry|April 3, 2002
Conformational analysis: a new approach by means of chemometricsAline Thaís Bruni, Vitor B P Leite, Márcia M C FerreiraJournal of Computational Chemistry|April 10, 2002
Specific force field parameters determination for the hybrid ab initio QM/MM LSCF methodNicolas Ferré, Xavier Assfeld, Jean-Louis RivailJournal of Computational Chemistry|April 10, 2002
Theoretical study on the mechanism of the 1CHCl + NO reactionJian-Jun Liu, Yi-Hong Ding, Yu-Guo Tao, et al.Journal of Computational Chemistry|April 10, 2002
Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent modelEmma Langella, Nadia Rega, Roberto Improta, et al.Pageof 594