Publications with the keyword "density functionals"

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A. Gutiérrez-González, M. Torio, H. Busnengo, and R. Beck
Site Selective Detection of Methane Dissociation on Stepped Pt Surfaces
Topics in Catalysis (cited By 2), 62(1216), 859-873, 2019
chemisorption dissociation infrared spectroscopy methane red shift density functionals dissociative chemisorption rairs reflection absorption infrared spectroscopy stepped pt surfaces sticking coefficients surface temperatures translational energy platinum
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L. Sementa, M. Wijzenbroek, B. V. Kolck, M. Somers, A. Al-Halabi, H. Busnengo, R. Olsen, G. Kroes, et al.
Reactive scattering of H2 from Cu(100): Comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment
Journal of Chemical Physics (cited By 53), 138(4), 2013
alignment parameter associative desorptions born-oppenheimer cu(1 0 0) cu(1 1 1) density functionals desorption energy dihydrogen dynamical model dynamics calculations elastic inelastic scattering functional theory highly accurate laser detection low index multiphoton ionization orientational dependence quadrupoles quantum dynamics calculations reactive scattering rotational quantum numbers rotational state rovibrational state specific reaction parameters surface approximation surface atoms theoretical result time-of-flight techniques translational energy vibrational quantum number density functional theory desorption dynamics experiments inelastic scattering light scattering molecular beams quantum chemistry quantum theory surface phenomena copper copper hydrogen algorithm article chemistry comparative study quantum theory rotation vibration algorithms copper hydrogen quantum theory rotation vibration
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C. Díaz, E. Pijper, R. Olsen, H. Busnengo, D. Auerbach, and G. Kroes
First principles theory for reactive scattering of H2 from Cu(111)
Journal of Physics: Conference Series (cited By 0), 194(13), 2009
catalysis computation theory condensed matter physics molecular beams molecules adiabatic models cu(1 1 1) density functionals first-principles theory metal surfaces molecule surface reaction probability reactive scattering surface reactions
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