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 …
Quantum effects in thermal reaction rates at metal surfaces
There is wide interest in develo** accurate theories for predicting rates of chemical
reactions that occur at metal surfaces, especially for applications in industrial catalysis …
reactions that occur at metal surfaces, especially for applications in industrial catalysis …
Inelastic scattering of H atoms from surfaces
O Bünermann, A Kandratsenka… - The Journal of Physical …, 2021 - ACS Publications
We have developed an instrument that uses photolysis of hydrogen halides to produce
nearly monoenergetic hydrogen atom beams and Rydberg atom tagging to obtain accurate …
nearly monoenergetic hydrogen atom beams and Rydberg atom tagging to obtain accurate …
Hydrogen collisions with transition metal surfaces: Universal electronically nonadiabatic adsorption
Y Dorenkamp, H Jiang, H Köckert, N Hertl… - The Journal of …, 2018 - pubs.aip.org
Inelastic scattering of H and D atoms from the (111) surfaces of six fcc transition metals (Au,
Pt, Ag, Pd, Cu, and Ni) was investigated, and in each case, excitation of electron-hole pairs …
Pt, Ag, Pd, Cu, and Ni) was investigated, and in each case, excitation of electron-hole pairs …
Spiers Memorial Lecture: New directions in molecular scattering
The field of Molecular Scattering is reviewed as it pertains to gas-gas as well as gas-surface
chemical reaction dynamics. We emphasize the importance of collaboration of experiment …
chemical reaction dynamics. We emphasize the importance of collaboration of experiment …
Effective medium theory for bcc metals: electronically non-adiabatic H atom scattering in full dimensions
We report a newly derived Effective Medium Theory (EMT) formalism for bcc metals and
apply it for the construction of a full-dimensional PES for H atoms interacting with …
apply it for the construction of a full-dimensional PES for H atoms interacting with …
Random force in molecular dynamics with electronic friction
Originally conceived to describe thermal diffusion, the Langevin equation includes both a
frictional drag and a random force, the latter representing thermal fluctuations first seen as …
frictional drag and a random force, the latter representing thermal fluctuations first seen as …
Genetic algorithms and machine learning for predicting surface composition, structure, and chemistry: a historical perspective and assessment
Genetic algorithms (GA) and machine learning (ML) have a long history of development and
use in chemistry. Recent algorithmic and computational advances, however, have brought …
use in chemistry. Recent algorithmic and computational advances, however, have brought …
Temperature dependence of the Ge (111) surface electronic structure probed by inelastic H atom scattering
Experimental methods capable of determining the electronic properties of the surfaces of
materials suffer from severe limitations, including interference from bulk electronic states …
materials suffer from severe limitations, including interference from bulk electronic states …
Electronically nonadiabatic H atom scattering from low Miller index surfaces of silver
N Hertl, K Krüger, O Bunermann - Langmuir, 2022 - ACS Publications
The reactivity of a surface depends strongly on the surface structure. To study the influence
of surface structure on H atom adsorption, we performed inelastic scattering experiments …
of surface structure on H atom adsorption, we performed inelastic scattering experiments …