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Journal of Computational Chemistry|April 24, 2007
Complete maps of molecular-loop conformational spacesJosep M Porta, Lluís Ros, Federico Thomas, et al.Journal of Computational Chemistry|April 24, 2007
Coarse-graining: a procedure to generate equilibrated and relaxed models of amorphous polymersDavid Curcó, Carlos AlemánJournal of Computational Chemistry|June 7, 2007
Electric field convergence versus atomic basis sets in all-siliceous zeolitesA V Larin, D N Trubnikov, D P VercauterenJournal of Computational Chemistry|May 18, 2007
Visualization and integration of quantum topological atoms by spatial discretization into finite elementsM Rafat, P L A PopelierJournal of Computational Chemistry|May 18, 2007
Relativistic correlating basis sets for actinide atoms from 90Th to 103LrTakeshi Noro, Masahiro Sekiya, You Osanai, et al.Journal of Computational Chemistry|February 24, 2007
Modeling the nitrogenase FeMo cofactor with high-spin Fe8S9X+ (X=N, C) clusters. Is the first step for N2 reduction to NH3 a concerted dihydrogen transfer?Michael L McKeeJournal of Computational Chemistry|May 2, 2007
An extended dead-end elimination algorithm to determine gap-free lists of low energy statesEdda Kloppmann, G Matthias Ullmann, Torsten BeckerJournal of Computational Chemistry|April 5, 2007
Orthogonal natural atomic orbitals form an appropriate one-electron basis for expanding CASSCF wave functions into localized bonding schemes and their weightsVinzenz BachlerJournal of Computational Chemistry|April 5, 2007
Joint neighbors approximation of macromolecular solvent accessible surface areaGeorgy Rychkov, Michael PetukhovJournal of Computational Chemistry|March 31, 2007
A new computer program for QSAR-analysis: ARTE-QSARSofie Van Damme, Patrick BultinckPageof 593