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Journal of Computational Chemistry|June 21, 2006
DFT calculations of 57Fe Mössbauer isomer shifts and quadrupole splittings for iron complexes in polar dielectric media: applications to methane monooxygenase and ribonucleotide reductaseWen-Ge Han, Tiqing Liu, Timothy Lovell, et al.Journal of Computational Chemistry|November 17, 2006
Gilbert N. Lewis and the chemical bond: the electron pair and the octet rule from 1916 to the present dayR J Gillespie, E A RobinsonJournal of Computational Chemistry|December 23, 2006
Free energy profiles for monomer capture in Grubbs- and SHOP-type olefin polymerization catalysts: a constraint ab initio molecular dynamics studySheng-Yong Yang, Ming-Li Xiang, Li-Juan Chen, et al.Journal of Computational Chemistry|November 26, 2008
A new method for the gradient-based optimization of molecular complexesJan Fuhrmann, Alexander Rurainski, Hans-Peter Lenhof, et al.Journal of Computational Chemistry|November 13, 2008
Toward an ab initio fragment database for bioisosterism: dependence of QCT properties on level of theory, conformation, and chemical environmentMichael Devereux, Paul L A Popelier, Iain M McLayJournal of Computational Chemistry|November 7, 2008
Linear augmented Slater-type orbital method for free standing clustersK S Kang, J W Davenport, J Glimm, et al.Journal of Computational Chemistry|November 7, 2008
Ab initio description of photoabsorption and electron transfer in a doubly-linked porphyrin-fullerene dyadOana Cramariuc, Terttu I Hukka, Tapio T Rantala, et al.Journal of Computational Chemistry|November 7, 2008
Conformational preferences of N-methoxycarbonyl proline dipeptideYoung Kee Kang, Nam Sook KangJournal of Computational Chemistry|November 7, 2008
Prediction of antibacterial compounds by machine learning approachesXue-Gang Yang, Duan Chen, Min Wang, et al.Journal of Computational Chemistry|November 11, 2008
Vibrational Raman optical activity of pi-conjugated helical systems: hexahelicene and heterohelicenesVincent Liégeois, Benoît ChampagnePageof 593