Chemical dynamics from the gas‐phase to surfaces

DJ Auerbach, JC Tully, AM Wodtke - Natural Sciences, 2021 - Wiley Online Library
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 …

Quantum effects in thermal reaction rates at metal surfaces

D Borodin, N Hertl, GB Park, M Schwarzer, J Fingerhut… - Science, 2022 - science.org
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 …

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 …

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 …

Spiers Memorial Lecture: New directions in molecular scattering

GC Schatz, AM Wodtke, X Yang - Faraday Discussions, 2024 - pubs.rsc.org
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 …

Effective medium theory for bcc metals: electronically non-adiabatic H atom scattering in full dimensions

N Hertl, A Kandratsenka, AM Wodtke - Physical Chemistry Chemical …, 2022 - pubs.rsc.org
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 …

Random force in molecular dynamics with electronic friction

N Hertl, R Martin-Barrios, O Galparsoro… - The Journal of …, 2021 - ACS Publications
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 …

Genetic algorithms and machine learning for predicting surface composition, structure, and chemistry: a historical perspective and assessment

J Roberts, JRS Bursten, C Risko - Chemistry of Materials, 2021 - ACS Publications
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 …

Temperature dependence of the Ge (111) surface electronic structure probed by inelastic H atom scattering

K Krüger, N Hertl, AM Wodtke, O Bünermann - Physical Review Materials, 2024 - APS
Experimental methods capable of determining the electronic properties of the surfaces of
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 …