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pK(a) calculations of aliphatic amines, diamines, and aminoamides via density functional theory with a Poisson-Boltzmann continuum solvent model Bryantsev, VS; Diallo, Mamadou S; Goddard, WA, JOURNAL OF PHYSICAL CHEMISTRY A, v.111, no.20, pp.4422 - 4430, 2007-05 | |
Hydration of copper(II): New insights from density functional theory and the COSMO solvation model Bryantsev, VS; Diallo, Mamadou S; van Duin, ACT; Goddard, WA, JOURNAL OF PHYSICAL CHEMISTRY A, v.112, no.38, pp.9104 - 9112, 2008-09 | |
Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters Bryantsev, VS; Diallo, Mamadou S; van Duin, ACT; Goddard, WA, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.5, no.4, pp.1016 - 1026, 2009-04 |
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