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Journal of Computational Chemistry|April 4, 2007
Explicit treatment of force contribution from alignment tensor using overdetermined linear equations and its application in NMR structure determinationThenmalarchelvi Rathinavelan, Wonpil ImJournal of Computational Chemistry|April 4, 2007
Calculating rate constants with updated Hessians using variational transition state theory with multidimensional tunnelingYao-Yuan ChuangJournal of Computational Chemistry|April 4, 2007
Speeding up parallel GROMACS on high-latency networksCarsten Kutzner, David van der Spoel, Martin Fechner, et al.Journal of Computational Chemistry|April 4, 2007
Quantum chemical investigation of hydrogen-bond strengths and partition into donor and acceptor contributionsStephan Raub, Christel M MarianJournal of Computational Chemistry|April 14, 2007
Correlated ab initio quantum chemical calculations of di- and trisaccharide conformationsIan R Gould, Hoda Abdel-Aal Bettley, Richard A BryceJournal of Computational Chemistry|May 13, 2006
The Jahn-Teller and pseudo-Jahn-Teller effects in the anion photoelectron spectroscopy of B3 clusterT S Venkatesan, K Deepika, S MahapatraJournal of Computational Chemistry|April 25, 2006
Ab initio calculations of intramolecular parameters for a class of arylamide polymersSatyavani Vemparala, Ivaylo Ivanov, Vojislava Pophristic, et al.Journal of Computational Chemistry|April 19, 2006
On the efficient evaluation of Fourier patterns for nanoparticles and clustersAntonio Cervellino, Cinzia Giannini, Antonietta GuagliardiJournal of Computational Chemistry|May 25, 2006
Multiple pathways in conformational transitions of the alanine dipeptide: an application of dynamic importance samplingHyunbum Jang, Thomas B WoolfJournal of Computational Chemistry|May 25, 2006
Accurate prediction of the blood-brain partitioning of a large set of solutes using ab initio calculations and genetic neural network modelingBahram Hemmateenejad, Ramin Miri, Mohammad A Safarpour, et al.Pageof 593