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Showing results 1 to 7 of 7

1
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; et al, JOURNAL OF PHYSICAL CHEMISTRY A, v.114, no.35, pp.9507 - 9514, 2010-09

2
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

3
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

4
Liquefaction of H-2 molecules upon exterior surfaces of carbon nanotube bundles

Han, SS; Kang, Jeung Ku; Lee, HyuckMo; van Duin, ACT; Goddard, WA, APPLIED PHYSICS LETTERS, v.86, no.20, pp.40 - +, 2005-05

5
Nanopores of carbon nanotubes as practical hydrogen storage media

Han, Sangsoo; Kim, HS; Han, KS; Lee, JY; Lee, HyuckMo; Kang, Jeung Ku; Woo, Seong-Ihl; et al, APPLIED PHYSICS LETTERS, v.87, no.21, pp. 213113 - 213113, 2005-11

6
The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFF(HBN) development

Han, SS; Kang, Jeung Ku; Lee, HyuckMo; van Duin, ACT; Goddard, WA, JOURNAL OF CHEMICAL PHYSICS, v.123, no.11, pp.4381 - 4396, 2005-09

7
Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption

Han, SS; Kang, Jeung Ku; Lee, HyuckMo; van Duin, ACT; Goddard, WA, JOURNAL OF CHEMICAL PHYSICS, v.123, pp.4381 - 4396, 2005-09

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