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| NO | Title, Author(s) (Publication Title, Volume Issue, Page, Issue Date) |
|---|---|
| Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases van Duin, ACT; Bryantsev, VS; Diallo, Mamadou S; Goddard, WA; Rahaman, O; Doren, DJ; Raymand, D; Hermansson, K, JOURNAL OF PHYSICAL CHEMISTRY A, v.114, no.35, pp.9507 - 9514, 2010-09 | |
| 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 | |
| Calculation of solvation free energies of charged solutes using mixed cluster/continuum models Bryantsev, VS; Diallo, Mamadou S; Goddard, WA, JOURNAL OF PHYSICAL CHEMISTRY B, v.112, no.32, pp.9709 - 9719, 2008-08 | |
| Two-electron three-centered bond in side-on (eta(2)) uranyl(V) superoxo complexes Bryantsev, VS; de Jong, WA; Cossel, KC; Diallo, Mamadou S; Goddard, WA; Groenewold, GS; Chien, W; Van Stipdonk, MJ, JOURNAL OF PHYSICAL CHEMISTRY A, v.112, no.26, pp.5777 - 5780, 2008-07 | |
| PAMAM Dendrimers Undergo pH Responsive Conformational Changes without Swelling Liu, Y; Bryantsev, VS; Diallo, Mamadou S; Goddard, WA, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, v.131, no.8, pp.2798 - 2798, 2009-03 | |
| 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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