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Journal of Computational Chemistry|July 17, 2008
Modeling high pressure reactivity in unsaturated systems: application to dimethylacetyleneC Mediavilla, J Tortajada, V G BaonzaJournal of Computational Chemistry|June 7, 2006
Simulation of phase separation in alcohol/water mixtures using two-body force field and standard molecular dynamicsE S Ferrari, R C Burton, R J Davey, et al.Journal of Computational Chemistry|June 30, 2006
Metal-thiolate bonds in bioinorganic chemistryEdward I Solomon, Serge I Gorelsky, Abhishek DeyJournal of Computational Chemistry|June 30, 2006
Correlation between computed gas-phase and experimentally determined solution-phase infrared spectra: models of the iron-iron hydrogenase enzyme active siteJesse W Tye, Marcetta Y Darensbourg, Michael B HallJournal of Computational Chemistry|May 30, 2006
A QM/MM study on the aqueous solvation of the tetrahydroxouranylate [UO2(OH)4]2- complex ionIvan Infante, Bas van Stralen, Lucas VisscherJournal of Computational Chemistry|April 24, 2007
Protein structure prediction aided by geometrical and probabilistic constraintsGaurav Porwal, Swapnil Jain, S Dhilly Babu, et al.Journal of Computational Chemistry|April 24, 2007
Genetic algorithm for the determination of binodal curves in ternary systems polymer-liquid(1)-liquid(2) and polymer(1)-polymer(2)-solventG Milani, F MilaniJournal of Computational Chemistry|April 24, 2007
Peptide reagent design based on physical and chemical properties of amino acid residuesQi-Shi Du, Ri-Bo Huang, Yu-Tuo Wei, et al.Journal of Computational Chemistry|April 24, 2007
New six-site acetonitrile model for simulations of liquid acetonitrile and its aqueous mixturesAlexei M Nikitin, Alexander P LyubartsevJournal of Computational Chemistry|April 24, 2007
Theoretical study of the interaction between sodium ion and a cyclopeptidic tubular structureFrancesco Ferrante, Gianfranco La MannaPageof 593