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Journal of Computational Chemistry|August 21, 2007
Theoretical study of the reactions CF3CH2OCHF2 + OH/Cl and its product radicals and parent ether(CH3CH2OCH3) with OHLei Yang, Jing-Yao Liu, Li Wang, et al.Journal of Computational Chemistry|August 21, 2007
Computational chemistry approach for the early detection of drug-induced idiosyncratic liver toxicityMaykel Cruz-Monteagudo, M Natália D S Cordeiro, Fernanda BorgesJournal of Computational Chemistry|August 22, 2007
Quantitative computer simulations of biomolecules: a snapshotWei Yang, Hugh Nymeyer, Huan-Xiang Zhou, et al.Journal of Computational Chemistry|March 3, 2007
Atoms in molecules interpretation of the anomeric effect in the O--C--O unitAntonio Vila, Ricardo A MosqueraJournal of Computational Chemistry|February 15, 2007
Array files for computational chemistry: MP2 energiesAlan R Ford, Tomasz Janowski, Peter PulayJournal of Computational Chemistry|February 15, 2007
Effect of surrounding point charges on the density functional calculations of NixOx clusters (x = 4-12)Evgueni B Kadossov, Karen J Gaskell, Marjorie A LangellJournal of Computational Chemistry|February 7, 2007
Cyclic voltammetry modeling, geometries, and electronic properties for metallofullerene complexes with mu3-eta2:eta2:eta2-C60 bonding modeKyoung Hoon Kim, Jaehoon Jung, Bo Keun Park, et al.Journal of Computational Chemistry|February 7, 2007
A 45-ns molecular dynamics simulation of hemoglobin in water by vectorizing and parallelizing COSMOS90 on the earth simulator: dynamics of tertiary and quaternary structuresMinoru Saito, Isao OkazakiJournal of Computational Chemistry|February 7, 2007
Implementation of pi-pi interactions in molecular dynamics simulationHitomi Yuki, Yoshikazu Tanaka, Masayuki Hata, et al.Journal of Computational Chemistry|February 7, 2007
Accuracy of distributed multipoles and polarizabilities: comparison between the LoProp and MpProp modelsP Söderhjelm, J W Krogh, G Karlström, et al.Pageof 593