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Journal of Computational Chemistry|April 4, 2007
Computational chemistry development of a unified free energy Markov model for the distribution of 1300 chemicals to 38 different environmental or biological systemsMaykel Cruz-Monteagudo, Humberto González-Díaz, Guillermín Agüero-Chapín, et al.Journal of Computational Chemistry|April 4, 2007
Growth format, electronic architecture, magnetic, and optical properties of aromatic cyclo-Cu3Au3 homotopsConstantinos A Tsipis, Ioannis G Depastas, Christos E KefalidisJournal of Computational Chemistry|December 5, 2006
Covalent versus ionic bonding in alkalimetal fluoride oligomersF M Bickelhaupt, M Solà, C Fonseca GuerraJournal of Computational Chemistry|December 5, 2006
Working tools for theoretical chemistry: Polanyi, eyring, and debates over the "semiempirical method"Mary Jo NyeJournal of Computational Chemistry|December 7, 2006
Diffuse functions in natural bond orbital analysisLionel Goodman, Ronald R SauersJournal of Computational Chemistry|July 7, 2007
Two-electron integral evaluation on the graphics processor unitKoji YasudaJournal of Computational Chemistry|August 1, 2007
Theoretical studies on four-membered ring compounds with NF2, ONO2, N3, and NO2 groupsXiao-Wei Fan, Xue-Hai JuJournal of Computational Chemistry|August 1, 2007
An insight into the environmental effects of the pocket of the active site of the enzyme. Ab initio ONIOM-molecular dynamics (MD) study on cytosine deaminaseToshiaki Matsubara, Michel Dupuis, Misako AidaJournal of Computational Chemistry|July 17, 2007
Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbonsStijn Fias, Sofie Van Damme, Patrick BultinckJournal of Computational Chemistry|June 2, 2007
On the structure of the inverse kinematics map of a fragment of protein backboneR J Milgram, Guanfeng Liu, J C LatombePageof 594