The mechanisms and applications of friction energy dissipation
About 30% of the world's primary energy consumption is in friction. The economic losses
caused by friction energy dissipation and wear account for about 2%–7% of its gross …
caused by friction energy dissipation and wear account for about 2%–7% of its gross …
Atomistic neural network representations for chemical dynamics simulations of molecular, condensed phase, and interfacial systems: efficiency, representability, and …
Abstract Machine learning techniques have been widely applied in many fields of chemistry,
physics, biology, and materials science. One of the most fruitful applications is machine …
physics, biology, and materials science. One of the most fruitful applications is machine …
Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions
Abstract Machine learning advances chemistry and materials science by enabling large-
scale exploration of chemical space based on quantum chemical calculations. While these …
scale exploration of chemical space based on quantum chemical calculations. While these …
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 …
[HTML][HTML] Grand canonical ensemble approach to electrochemical thermodynamics, kinetics, and model Hamiltonians
MM Melander - Current Opinion in Electrochemistry, 2021 - Elsevier
The unique feature of electrochemistry is the ability to control reaction thermodynamics and
kinetics by the application of electrode potential. Recently, theoretical methods and …
kinetics by the application of electrode potential. Recently, theoretical methods and …
[HTML][HTML] Non-adiabatic effects in elementary reaction processes at metal surfaces
M Alducin, RD Muiño, JI Juaristi - Progress in Surface Science, 2017 - Elsevier
Great success has been achieved in the modeling of gas-surface elementary processes by
the use of the Born-Oppenheimer approximation. However, in metal surfaces low energy …
the use of the Born-Oppenheimer approximation. However, in metal surfaces low energy …
[HTML][HTML] Perspective: How to understand electronic friction
W Dou, JE Subotnik - The Journal of Chemical Physics, 2018 - pubs.aip.org
Electronic friction is a correction to the Born-Oppenheimer approximation, whereby nuclei in
motion experience a drag in the presence of a manifold of electronic states. The notion of …
motion experience a drag in the presence of a manifold of electronic states. The notion of …
Born-Oppenheimer dynamics, electronic friction, and the inclusion of electron-electron interactions
We present a universal expression for the electronic friction as felt by a set of classical
nuclear degrees of freedom (DOFs) coupled to a manifold of quantum electronic DOFs; no …
nuclear degrees of freedom (DOFs) coupled to a manifold of quantum electronic DOFs; no …
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 …
Symmetry-adapted high dimensional neural network representation of electronic friction tensor of adsorbates on metals
Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron–
hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the …
hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the …