Chemical dynamics from the gas‐phase to surfaces
The field of gas‐phase chemical dynamics has developed superb experimental methods to
probe the detailed outcome of gas‐phase chemical reactions. These experiments inspired …
probe the detailed outcome of gas‐phase chemical reactions. These experiments inspired …
Fundamental mechanisms for molecular energy conversion and chemical reactions at surfaces
The dream of theoretical surface chemistry is to predict the outcome of reactions in order to
find the ideal catalyst for a certain application. Having a working ab initio theory in hand …
find the ideal catalyst for a certain application. Having a working ab initio theory in hand …
Bridging the gap between direct dynamics and globally accurate reactive potential energy surfaces using neural networks
Direct dynamics simulations become increasingly popular in studying reaction dynamics for
complex systems where analytical potential energy surfaces (PESs) are unavailable. Yet …
complex systems where analytical potential energy surfaces (PESs) are unavailable. Yet …
Vibrationally Mode-Specific Molecular Energy Transfer to Surface Electrons in Metastable Formaldehyde Scattering from Cesium-Covered Au (111)
B Sabour, RJV Wagner, BC Krüger… - The Journal of …, 2024 - ACS Publications
Nonadiabatic interaction of adsorbate nuclear motion with the continuum of electronic states
is known to affect the dynamics of chemical reactions at metal surfaces. A large body of work …
is known to affect the dynamics of chemical reactions at metal surfaces. A large body of work …
Efficient Vibrational Energy Redistribution between Stretching Modes: State-to-State Quantum Scattering of from Cu(111)
State-to-state scattering dynamics of H 2 O from Cu (111) has been studied by a fully
coupled quantum mechanical model which explicitly accounts for the most important …
coupled quantum mechanical model which explicitly accounts for the most important …
State-to-state quantum dynamics of H2O/HOD scattering from Cu (111): Mode-and bond-selective vibrational energy transfer
Molecular scattering at solid surfaces has been a sensitive probe of the molecule–surface
interaction. Existing theoretical studies have primarily focused on diatomic molecules …
interaction. Existing theoretical studies have primarily focused on diatomic molecules …
Vibrational State-to-State Scattering of Water from Cu (111): Comparison of Quantum and Quasiclassical Methods with Normal Mode and Adiabatic Switching …
Vibrational energy transfer of a polyatomic molecule upon collision at a solid surface is of
fundamental importance in surface chemistry. As a full quantum treatment of this process is …
fundamental importance in surface chemistry. As a full quantum treatment of this process is …
Theoretical Study of Weakly Bound Adsorbates on Au (111): Tests on van der Waals Density Functionals
Understanding the adsorption of gaseous atoms/molecules on metal surfaces is of
fundamental importance in surface science. Here, we systematically study several …
fundamental importance in surface science. Here, we systematically study several …
Effects of surface motion and electron-hole pair excitations in CO2 dissociation and scattering on Ni (100)
X Luo, X Zhou, B Jiang - The Journal of Chemical Physics, 2018 - pubs.aip.org
The energy transfer between different channels is an important aspect in chemical reactions
at surfaces. We investigate here in detail the energy transfer dynamics in a prototypical …
at surfaces. We investigate here in detail the energy transfer dynamics in a prototypical …
Trapping-desorption and direct-scattering of formaldehyde at Au (111)
BC Krüger, GB Park, S Meyer, RJV Wagner… - Physical Chemistry …, 2017 - pubs.rsc.org
Nonreactive surface scattering of atoms, molecules and clusters can be almost universally
described by two mechanisms: trapping-desorption and direct-scattering. A hard cube model …
described by two mechanisms: trapping-desorption and direct-scattering. A hard cube model …