Buscar
Mostrando ítems 1-10 de 3272
Potential energy surface of H2O on Al{111} and Rh{111} from theoretical methods
(American Institute of Physics, 2012-11)
The potential energy surfaces of molecular water on the Al{111} and on theRh{111} metal surfaces have been investigated using density functional theory. Similarlandscapes were found on both surfaces. In the only minimum ...
A Fukui function-guided genetic algorithm. Assessment on structural prediction of Sin (n = 12–20) clusters
(John Wiley and Sons Inc., 2017)
Full-dimensional analytical ab initio potential energy surface of the ground state of HOI
(AMER INST PHYSICS, 2011)
Extensive ab initio calculations using a complete active space second-order perturbation theory wavefunction, including scalar and spin-orbit relativistic effects with a quadruple-zeta quality basis set were used to construct ...