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 …
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 …
[HTML][HTML] Perspective: How good is DFT for water?
MJ Gillan, D Alfe, A Michaelides - The Journal of chemical physics, 2016 - pubs.aip.org
Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …
tool for investigating aqueous systems of all kinds, including those important in chemistry …
Statistical variances of diffusional properties from ab initio molecular dynamics simulations
Ab initio molecular dynamics (AIMD) simulation is widely employed in studying diffusion
mechanisms and in quantifying diffusional properties of materials. However, AIMD …
mechanisms and in quantifying diffusional properties of materials. However, AIMD …
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 …
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 …
[HTML][HTML] The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
In this work, we report the results of a series of density functional theory (DFT) based ab
initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of …
initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of …
Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces
SK Natarajan, J Behler - Physical Chemistry Chemical Physics, 2016 - pubs.rsc.org
Solid–liquid interfaces have received considerable attention in recent years due to their
central role in many technologically relevant fields like electrochemistry, heterogeneous …
central role in many technologically relevant fields like electrochemistry, heterogeneous …
Phase equilibrium of water with hexagonal and cubic ice using the scan functional
PM Piaggi, AZ Panagiotopoulos… - Journal of Chemical …, 2021 - ACS Publications
Machine learning models are rapidly becoming widely used to simulate complex
physicochemical phenomena with ab initio accuracy. Here, we use one such model as well …
physicochemical phenomena with ab initio accuracy. Here, we use one such model as well …
The structure of water at a Pt (111) electrode and the potential of zero charge studied from first principles
The structure of a liquid water layer on Pt (111) has been studied by ab initio molecular
dynamics simulations based on periodic density functional theory calculations. First the …
dynamics simulations based on periodic density functional theory calculations. First the …