Quantum and classical dynamics of reactive scattering of H 2 from metal surfaces
We review the state-of-the art in dynamics calculations on the reactive scattering of H2 from
metal surfaces, which is an important model system of an elementary reaction that is …
metal surfaces, which is an important model system of an elementary reaction that is …
Computational approaches to dissociative chemisorption on metals: towards chemical accuracy
GJ Kroes - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …
phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis …
Accurate Neural Network Description of Surface Phonons in Reactive Gas–Surface Dynamics: N2 + Ru(0001)
Ab initio molecular dynamics (AIMD) simulations enable the accurate description of reactive
molecule–surface scattering especially if energy transfer involving surface phonons is …
molecule–surface scattering especially if energy transfer involving surface phonons is …
Intermetallics in catalysis: An exciting subset of multimetallic catalysts
A Dasgupta, RM Rioux - Catalysis Today, 2019 - Elsevier
In this article, we highlight the growing application of intermetallic compounds in
heterogeneous catalysis. We clearly discuss intermetallics as distinct from other multi …
heterogeneous catalysis. We clearly discuss intermetallics as distinct from other multi …
The TDDVR approach for molecular photoexcitation, molecule–surface and triatomic reactive scattering processes
ABSTRACT The Time Dependent Discrete Variable Representation (TDDVR) method was
initiated by Adhikari and Billing considering time dependent Gauss-Hermite basis functions …
initiated by Adhikari and Billing considering time dependent Gauss-Hermite basis functions …
Constructing high-dimensional neural network potential energy surfaces for gas–surface scattering and reactions
While the ab initio molecular dynamics (AIMD) approach to gas–surface interaction has
been instrumental in exploring important issues such as energy transfer and reactivity, it is …
been instrumental in exploring important issues such as energy transfer and reactivity, it is …
Dissociative chemisorption of methane on Ni and Pt surfaces: mode-specific chemistry and the effects of lattice motion
The dissociative chemisorption of methane on metal surfaces is of great practical and
fundamental interest. Not only is it the rate-limiting step in the steam re-forming of natural …
fundamental interest. Not only is it the rate-limiting step in the steam re-forming of natural …
Effect of Surface Motion on the Rotational Quadrupole Alignment Parameter of <?format ?>Reacting on Cu(111)
Ab initio molecular dynamics (AIMD) calculations using the specific reaction parameter
approach to density functional theory are presented for the reaction of D 2 on Cu (111) at …
approach to density functional theory are presented for the reaction of D 2 on Cu (111) at …
Unified and transferable description of dynamics of H 2 dissociative adsorption on multiple copper surfaces via machine learning
Dynamics of gas-surface reactions is of fundamental importance to various interfacial
problems. Accurate modeling of gas-surface reaction dynamics requires a globally accurate …
problems. Accurate modeling of gas-surface reaction dynamics requires a globally accurate …
Dynamics of gas-surface interactions
RD Muiño, HF Busnengo - Series in Surface Science, 2013 - Springer
Dynamics of gas-surface interactions springer series in surface sciences 50 Page 2 springer
series in surface sciences Series Editors: G. Ertl, H. Lüth and DL Mills This series covers the …
series in surface sciences Series Editors: G. Ertl, H. Lüth and DL Mills This series covers the …