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[HTML][HTML] Perspective: How to understand electronic friction
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 …
Time-linear quantum transport simulations with correlated nonequilibrium green's functions
We analyze a quantum-classical hybrid system of steadily precessing around the fixed axis
slow classical localized magnetic moments (LMMs), forming a head-to-head domain wall …
slow classical localized magnetic moments (LMMs), forming a head-to-head domain wall …
[HTML][HTML] Nonadiabatic dynamics of molecules interacting with metal surfaces: A quantum–classical approach based on Langevin dynamics and the hierarchical …
A novel mixed quantum–classical approach to simulating nonadiabatic dynamics of
molecules at metal surfaces is presented. The method combines the numerically exact …
molecules at metal surfaces is presented. The method combines the numerically exact …
Current-induced forces in nanosystems: A hierarchical equations of motion approach
SL Rudge, Y Ke, M Thoss - Physical Review B, 2023 - APS
An approach to calculating current-induced forces in charge transport through nanosystems
is introduced. Starting from the fully quantum mechanical hierarchical equations of motion …
is introduced. Starting from the fully quantum mechanical hierarchical equations of motion …
Nonadiabatic dynamics at metal surfaces: fewest switches surface hop** with electronic relaxation
Z **, JE Subotnik - Journal of Chemical Theory and Computation, 2021 - ACS Publications
A new scheme is proposed for modeling molecular nonadiabatic dynamics near metal
surfaces. The charge-transfer character of such dynamics is exploited to construct an …
surfaces. The charge-transfer character of such dynamics is exploited to construct an …
[HTML][HTML] Energy transfer and thermoelectricity in molecular junctions in non-equilibrated solvents
We consider a molecular junction immersed in a solvent where the electron transfer is
dominated by Marcus-type steps. However, the successive nature of the charge transfer …
dominated by Marcus-type steps. However, the successive nature of the charge transfer …