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A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene-porphyrin dimer Jung, Yousung; Head-Gordon, M, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.8, no.24, pp.2831 - 2840, 2006 |
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 |
Interaction of a transition metal atom with intrinsic defects in single-walled carbon nanotubes Yang, Seong-Ho; Shin, Weon-Ho; Lee, Jung-Woo; Kim, Se-Yun; Woo, Seong-Ihl; Kang, Jeung-Ku, JOURNAL OF PHYSICAL CHEMISTRY B, v.110, pp.13941 - 13946, 2006-07 |
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