Implicit solvation methods for catalysis at electrified interfaces
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
to account for a surrounding liquid electrolyte on the level of a continuous polarizable …
A status report on “Gold Standard” machine-learned potentials for water
Owing to the central importance of water to life as well as its unusual properties, potentials
for water have been the subject of extensive research over the past 50 years. Recently, five …
for water have been the subject of extensive research over the past 50 years. Recently, five …
Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism
Density functional theory (DFT) has been extensively used to model the properties of water.
Albeit maintaining a good balance between accuracy and efficiency, no density functional …
Albeit maintaining a good balance between accuracy and efficiency, no density functional …
First-principles spectroscopy of aqueous interfaces using machine-learned electronic and quantum nuclear effects
Vibrational spectroscopy is a powerful approach to visualising interfacial phenomena.
However, extracting structural and dynamical information from vibrational spectra is a …
However, extracting structural and dynamical information from vibrational spectra is a …
Modeling liquid water by climbing up Jacob's ladder in density functional theory facilitated by using deep neural network potentials
Within the framework of Kohn–Sham density functional theory (DFT), the ability to provide
good predictions of water properties by employing a strongly constrained and appropriately …
good predictions of water properties by employing a strongly constrained and appropriately …
The birth and evolution of solvated electrons in the water
The photo-induced radiolysis of water is an elementary reaction in biology and chemistry,
forming solvated electrons, OH radicals, and hydronium cations on fast time scales. Here …
forming solvated electrons, OH radicals, and hydronium cations on fast time scales. Here …
[HTML][HTML] Electrochemical CO2 reduction: from catalysts to reactive thermodynamics and kinetics
F Yu, K Deng, M Du, W Wang, F Liu, D Liang - Carbon Capture Science & …, 2023 - Elsevier
The carbon dioxide electroreduction reaction (CO 2 RR) can convert CO 2 into value-added
fuels or chemicals, thus becoming a promising approach for balancing the carbon cycle and …
fuels or chemicals, thus becoming a promising approach for balancing the carbon cycle and …
[HTML][HTML] Density isobar of water and melting temperature of ice: Assessing common density functionals
We investigate the density isobar of water and the melting temperature of ice using six
different density functionals. Machine-learning potentials are employed to ensure …
different density functionals. Machine-learning potentials are employed to ensure …
Assessing the interplay between functional-driven and density-driven errors in DFT models of water
We investigate the interplay between functional-driven and density-driven errors in different
density functional approximations within density functional theory (DFT) and the implications …
density functional approximations within density functional theory (DFT) and the implications …
Catalytic principles from natural enzymes and translational design strategies for synthetic catalysts
As biocatalysts, enzymes are characterized by their high catalytic efficiency and strong
specificity but are relatively fragile by requiring narrow and specific reactive conditions for …
specificity but are relatively fragile by requiring narrow and specific reactive conditions for …