Turnitin
降AI改写
早检测系统
早降重系统
Turnitin-UK版
万方检测-期刊版
维普编辑部版
Grammarly检测
Paperpass检测
checkpass检测
PaperYY检测
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 …
[HTML][HTML] Non-adiabatic effects in elementary reaction processes at metal surfaces
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 …
Computational approaches to dissociative chemisorption on metals: towards chemical accuracy
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 …
Ab initio tensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-
lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair …
lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair …
Dynamics in reactions on metal surfaces: A theoretical perspective
Recent advances in theoretical characterization of reaction dynamics on metal surfaces are
reviewed. It is shown that the widely available density functional theory of metals and their …
reviewed. It is shown that the widely available density functional theory of metals and their …
Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N2 from Ru(0001)
Electron–hole pair (ehp) excitation is thought to substantially affect the dynamics of
molecules on metal surfaces, but it is not clear whether this can be better addressed by …
molecules on metal surfaces, but it is not clear whether this can be better addressed by …
Testing Electronic Friction Models: Vibrational De-excitation in Scattering of H2 and D2 from Cu(111)
At present, molecular dynamics with electronic friction (MDEF) is the workhorse model to go
beyond the Born–Oppenheimer approximation in modeling dynamics of molecules at metal …
beyond the Born–Oppenheimer approximation in modeling dynamics of molecules at metal …
Mode Specific Electronic Friction in Dissociative Chemisorption on Metal Surfaces: on Ag(111)
Electronic friction and the ensuing nonadiabatic energy loss play an important role in
chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic …
chemical reaction dynamics at metal surfaces. Using molecular dynamics with electronic …
Enigmatic HCl+ Au (111) reaction: a puzzle for theory and experiment
The reactive scattering of HCl on Au (111) is currently one of the most peculiar reactions in
the field of surface chemistry, as it so far eludes an accurate theoretical description. Possible …
the field of surface chemistry, as it so far eludes an accurate theoretical description. Possible …
Unified description of H-atom–induced chemicurrents and inelastic scattering
The Born–Oppenheimer approximation (BOA) provides the foundation for virtually all
computational studies of chemical binding and reactivity, and it is the justification for the …
computational studies of chemical binding and reactivity, and it is the justification for the …