Electrocatalysis in alkaline media and alkaline membrane-based energy technologies
Hydrogen energy-based electrochemical energy conversion technologies offer the promise
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …
of enabling a transition of the global energy landscape from fossil fuels to renewable energy …
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 …
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation
The recently proposed rSCAN functional [J. Chem. Phys. 2019 150, 161101] is a regularized
form of the SCAN functional [Phys. Rev. Lett. 2015 115, 036402] that improves SCAN's …
form of the SCAN functional [Phys. Rev. Lett. 2015 115, 036402] that improves SCAN's …
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 …
Self-consistent determination of long-range electrostatics in neural network potentials
A Gao, RC Remsing - Nature communications, 2022 - nature.com
Abstract Machine learning has the potential to revolutionize the field of molecular simulation
through the development of efficient and accurate models of interatomic interactions. Neural …
through the development of efficient and accurate models of interatomic interactions. Neural …
Self-diffusion coefficient of bulk and confined water: a critical review of classical molecular simulation studies
We present a detailed overview of classical molecular simulation studies examining the self-
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …
diffusion coefficient of water. The self-diffusion coefficient is directly associated with the …
How good is the density-corrected SCAN functional for neutral and ionic aqueous systems, and what is so right about the Hartree–Fock density?
Density functional theory (DFT) is the most widely used electronic structure method, due to
its simplicity and cost effectiveness. The accuracy of a DFT calculation depends not only on …
its simplicity and cost effectiveness. The accuracy of a DFT calculation depends not only on …
Viscosity in water from first-principles and deep-neural-network simulations
We report on an extensive study of the viscosity of liquid water at near-ambient conditions,
performed within the Green-Kubo theory of linear response and equilibrium ab initio …
performed within the Green-Kubo theory of linear response and equilibrium ab initio …
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 …
Structural and Dynamical Properties of H2O and D2O under Confinement
Water (H2O) is of great societal importance, and there has been a significant amount of
research on its fundamental properties and related physical phenomena. Deuterium dioxide …
research on its fundamental properties and related physical phenomena. Deuterium dioxide …