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Journal 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.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 GuerraPageof 598