Showing results (2331-2340 of 5,940) with videos related to
Sort By:
Pageof 594
Journal of Computational Chemistry|March 6, 2007
Vibrational anharmonic calculations in solution: performance of various DFT approachesDidier Begue, Claude PouchanJournal of Computational Chemistry|March 6, 2007
A DFT study on the dimerization of C62, H2-C62, and F2-C62Jin Qiang Hou, Hong Seok KangJournal of Computational Chemistry|March 7, 2007
Theoretical calculations: can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?Olexandr Isayev, Leonid Gorb, Jerzy LeszczynskiJournal of Computational Chemistry|March 7, 2007
Comparison of the numerical stability of methods for anharmonic calculations of vibrational molecular energiesPetr Danecek, Petr BourJournal of Computational Chemistry|March 8, 2007
Origin of intrinsic 3(10)-helix versus strand stability in homopolypeptides and its implications for the accuracy of the Amber force fieldAnna Jagielska, Jeffrey SkolnickJournal of Computational Chemistry|March 8, 2007
Chemical graph theory and n-center electron delocalization indices: a study on polycyclic aromatic hydrocarbonsMarcos Mandado, María J González-Moa, Ricardo A MosqueraJournal of Computational Chemistry|March 8, 2007
A parallel distributed data CPHF algorithm for analytic HessiansYuri Alexeev, Michael W Schmidt, Theresa L Windus, et al.Journal of Computational Chemistry|March 8, 2007
Role of binding entropy in the refinement of protein-ligand docking predictions: analysis based on the use of 11 scoring functionsAnatoly M RuvinskyJournal of Computational Chemistry|March 8, 2007
Characterization of conformational equilibria through Hamiltonian and temperature replica-exchange simulations: assessing entropic and environmental effectsJosé D Faraldo-Gómez, Benoît RouxJournal of Computational Chemistry|March 31, 2007
DFT studies using supercells and projector-augmented waves for structure, energetics, and dynamics of glycine, alanine, and cysteineR Maul, F Ortmann, M Preuss, et al.Pageof 594