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Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems
The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an
important role in optoelectronics and solar energy conversion. Yet it is challenging to …
important role in optoelectronics and solar energy conversion. Yet it is challenging to …
Hot-electron-mediated surface chemistry: toward electronic control of catalytic activity
Conspectus Energy dissipation at surfaces and interfaces is mediated by excitation of
elementary processes, including phonons and electronic excitation, once external energy is …
elementary processes, including phonons and electronic excitation, once external energy is …
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 …
Electron-hole pair excitation determines the mechanism of hydrogen atom adsorption
How much translational energy atoms and molecules lose in collisions at surfaces
determines whether they adsorb or scatter. The fact that hydrogen (H) atoms stick to metal …
determines whether they adsorb or scatter. The fact that hydrogen (H) atoms stick to metal …
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 and classical dynamics of reactive scattering of H 2 from metal surfaces
We review the state-of-the art in dynamics calculations on the reactive scattering of H2 from
metal surfaces, which is an important model system of an elementary reaction that is …
metal surfaces, which is an important model system of an elementary reaction that is …
Electronic friction dominates hydrogen hot-atom relaxation on Pd (100)
We study the dynamics of transient hot H atoms on Pd (100) that originated from dissociative
adsorption of H 2. The methodology developed here, denoted AIMDEF, consists of ab initio …
adsorption of H 2. The methodology developed here, denoted AIMDEF, consists of ab initio …
Electronically non-adiabatic influences in surface chemistry and dynamics
Electronically nonadiabatic interactions between molecules and metal surfaces are now well
known. Evidence is particularly clear from studies of diatomic molecules that molecular …
known. Evidence is particularly clear from studies of diatomic molecules that molecular …
[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 …
The dynamics of molecular interactions and chemical reactions at metal surfaces: Testing the foundations of theory
We review studies of molecular interactions and chemical reactions at metal surfaces,
emphasizing progress toward a predictive theory of surface chemistry and catalysis. For …
emphasizing progress toward a predictive theory of surface chemistry and catalysis. For …