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Quantum state–resolved studies of chemisorption reactions
Chemical reactions at the gas–surface interface are ubiquitous in the chemical industry as
well as in nature. Investigating these processes at a microscopic, quantum state–resolved …
well as in nature. Investigating these processes at a microscopic, quantum state–resolved …
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 …
Next-generation nonlocal van der Waals density functional
The fundamental ideas for a nonlocal density functional theory—capable of reliably
capturing van der Waals interactions—were already conceived in the 1990s. In 2004, a …
capturing van der Waals interactions—were already conceived in the 1990s. In 2004, a …
Accurate Neural Network Description of Surface Phonons in Reactive Gas–Surface Dynamics: N2 + Ru(0001)
Ab initio molecular dynamics (AIMD) simulations enable the accurate description of reactive
molecule–surface scattering especially if energy transfer involving surface phonons is …
molecule–surface scattering especially if energy transfer involving surface phonons is …
SBH17: Benchmark database of barrier heights for dissociative chemisorption on transition metal surfaces
Accurate barriers for rate controlling elementary reactions on metal surfaces are key to
understanding, controlling, and predicting the rate of heterogeneously catalyzed processes …
understanding, controlling, and predicting the rate of heterogeneously catalyzed processes …
First-principles insights into adiabatic and nonadiabatic vibrational energy-transfer dynamics during molecular scattering from metal surfaces: the importance of …
Energy transfer is ubiquitous during molecular collisions and reactions at gas–surface
interfaces. Of particular importance is vibrational energy transfer because of its relevance to …
interfaces. Of particular importance is vibrational energy transfer because of its relevance to …
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 …
SBH10: A benchmark database of barrier heights on transition metal surfaces
While the performance of density functional approximations (DFAs) for gas phase reaction
energetics has been extensively benchmarked, their reliability for activation barriers on …
energetics has been extensively benchmarked, their reliability for activation barriers on …
Density functional theory for molecule–metal surface reactions: When does the generalized gradient approximation get it right, and what to do if it does not
While density functional theory (DFT) is perhaps the most used electronic structure theory in
chemistry, many of its practical aspects remain poorly understood. For instance, DFT at the …
chemistry, many of its practical aspects remain poorly understood. For instance, DFT at the …
Constructing high-dimensional neural network potential energy surfaces for gas–surface scattering and reactions
While the ab initio molecular dynamics (AIMD) approach to gas–surface interaction has
been instrumental in exploring important issues such as energy transfer and reactivity, it is …
been instrumental in exploring important issues such as energy transfer and reactivity, it is …