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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 …
Calculating electronic stop** power in materials from first principles
From the early models of electronic stop** power to the current first principles simulations,
the techniques evolved to increase the range of validity and to reduce empiricism. Thanks to …
the techniques evolved to increase the range of validity and to reduce empiricism. Thanks to …
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 …
Real-time observation of two distinctive non-thermalized hot electron dynamics at MXene/molecule interfaces
The photoinduced non-thermalized hot electrons at an interface play a pivotal role in
determining plasmonic driven chemical events. However, understanding non-thermalized …
determining plasmonic driven chemical events. However, understanding non-thermalized …
Accurate reaction probabilities for translational energies on both sides of the barrier of dissociative chemisorption on metal surfaces
Molecular dynamics simulations are essential for a better understanding of dissociative
chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous …
chemisorption on metal surfaces, which is often the rate-controlling step in heterogeneous …
[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 …
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 …
Chemically accurate simulation of a polyatomic molecule-metal surface reaction
Although important to heterogeneous catalysis, the ability to accurately model reactions of
polyatomic molecules with metal surfaces has not kept pace with developments in gas …
polyatomic molecules with metal surfaces has not kept pace with developments in gas …
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 …
Vibrational energy transfer in collisions of molecules with metal surfaces
The Born–Oppenheimer approximation (BOA), which serves as the basis for our
understanding of chemical bonding, reactivity and dynamics, is routinely violated for …
understanding of chemical bonding, reactivity and dynamics, is routinely violated for …