Publications with the keyword "chemisorption"
Hola !!
R. Moiraghi,
A. Lozano,
E. Peterson,
A. Utz,
W. Dong, and
H. Busnengo
Nonthermalized Precursor-Mediated Dissociative Chemisorption at High Catalysis Temperatures
Journal of Physical Chemistry Letters (cited By 2),
11(6),
2211-2218,
2020
activation energy
atoms
chemisorption
geometry
iridium compounds
molecules
surface defects
surface measurement
catalytic reactivity
dissociative chemisorption
geometry optimization
quasi-classical-trajectory calculations
reaction probability
reactive trajectories
transition state geometry
vibrationally excited
surface reactions
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G. Seminara,
I. Peludhero,
W. Dong,
A. Martínez, and
H. Busnengo
Molecular Dynamics Study of Molecular and Dissociative Adsorption Using System-Specific Force Fields Based on Ab Initio Calculations: CO/Cu(110) and CH 4/ Pt(110)
Topics in Catalysis (cited By 0),
62(1216),
1044-1052,
2019
calculations
chemisorption
copper compounds
dissociation
molecular dynamics
platinum compounds
reaction kinetics
surface reactions
ab initio calculations
molecular
dissociative adsorption
quasiclassical trajectories
reactive force field
selected examples
sticking probability
system specific
trajectory calculations
density functional theory
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DOI,
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Hola !!
M. Somers,
R. Olsen,
H. Busnengo,
E. Baerends, and
G. Kroes
Reactive scattering of H2 from Cu(100): Six-dimensional quantum dynamics results for reaction and scattering obtained with a new, accurately fitted potential-energy surface
Journal of Chemical Physics (cited By 24),
121(22),
11379-11387,
2004
approximation theory
chemisorption
copper
dissociation
gradient methods
hydrogen
potential energy
probability density function
dissociative chemisorption
generalized gradient approximation (gga)
potential energy surfaces (pes)
quantum dynamics
quantum theory
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