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Applying Classical, Ab Initio, and Machine-Learning Molecular Dynamics Simulations to the Liquid Electrolyte for Rechargeable Batteries
Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …
considered a promising technology to construct sustainable energy systems in the future …
Emerging atomistic modeling methods for heterogeneous electrocatalysis
Heterogeneous electrocatalysis lies at the center of various technologies that could help
enable a sustainable future. However, its complexity makes it challenging to accurately and …
enable a sustainable future. However, its complexity makes it challenging to accurately and …
Theoretical modeling of electrochemical proton-coupled electron transfer
Proton-coupled electron transfer (PCET) plays an essential role in a wide range of
electrocatalytic processes. A vast array of theoretical and computational methods have been …
electrocatalytic processes. A vast array of theoretical and computational methods have been …
Ab initio simulations of water/metal interfaces
Structures and processes at water/metal interfaces play an important technological role in
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …
electrochemical energy conversion and storage, photoconversion, sensors, and corrosion …
Improving the accuracy of atomistic simulations of the electrochemical interface
Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …
requiring quantum mechanical description of electrons, phase space sampling of liquid …
Electric double layer effects in electrocatalysis: Insights from ab initio simulation and hierarchical continuum modeling
Structures of the electric double layer (EDL) at electrocatalytic interfaces, which are
modulated by the material properties, the electrolyte characteristics (eg, the pH, the types …
modulated by the material properties, the electrolyte characteristics (eg, the pH, the types …
Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches
Determining the influence of the solvent on electrochemical reaction energetics is a central
challenge in our understanding of electrochemical interfaces. To date, it is unclear how well …
challenge in our understanding of electrochemical interfaces. To date, it is unclear how well …
Biomolecular QM/MM simulations: What are some of the “burning issues”?
QM/MM simulations have become an indispensable tool in many chemical and biochemical
investigations. Considering the tremendous degree of success, including recognition by a …
investigations. Considering the tremendous degree of success, including recognition by a …
The electrochemical interface in first-principles calculations
First-principles predictions play an important role in understanding chemistry at the
electrochemical interface. Electronic structure calculations are straightforward for vacuum …
electrochemical interface. Electronic structure calculations are straightforward for vacuum …
Band alignment of 2D material–water interfaces
Two-dimensional (2D) materials are presently being extensively studied in photo (electro)
catalysis due to their excellent light absorption, high specific surface area, and readily …
catalysis due to their excellent light absorption, high specific surface area, and readily …