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 …
Vibrational spectroscopy and dynamics of water
We present an overview of recent static and time-resolved vibrational spectroscopic studies
of liquid water from ambient conditions to the supercooled state, as well as of crystalline and …
of liquid water from ambient conditions to the supercooled state, as well as of crystalline and …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
[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 …
Ab initio theory and modeling of water
Water is of the utmost importance for life and technology. However, a genuinely predictive
ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach …
ab initio model of water has eluded scientists. We demonstrate that a fully ab initio approach …
Friction of Water on Graphene and Hexagonal Boron Nitride from Ab Initio Methods: Very Different Slippage Despite Very Similar Interface Structures
Friction is one of the main sources of dissipation at liquid water/solid interfaces. Despite
recent progress, a detailed understanding of water/solid friction in connection with the …
recent progress, a detailed understanding of water/solid friction in connection with the …
Quantum chemistry on graphical processing units. 3. Analytical energy gradients, geometry optimization, and first principles molecular dynamics
IS Ufimtsev, TJ Martinez - Journal of Chemical Theory and …, 2009 - ACS Publications
We demonstrate that a video gaming machine containing two consumer graphical cards can
outpace a state-of-the-art quad-core processor workstation by a factor of more than 180× in …
outpace a state-of-the-art quad-core processor workstation by a factor of more than 180× in …
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] DeePCG: Constructing coarse-grained models via deep neural networks
We introduce a general framework for constructing coarse-grained potential models without
ad hoc approximations such as limiting the potential to two-and/or three-body contributions …
ad hoc approximations such as limiting the potential to two-and/or three-body contributions …
Data-efficient machine learning potentials from transfer learning of periodic correlated electronic structure methods: Liquid water at AFQMC, CCSD, and CCSD (T) …
Obtaining the atomistic structure and dynamics of disordered condensed-phase systems
from first-principles remains one of the forefront challenges of chemical theory. Here we …
from first-principles remains one of the forefront challenges of chemical theory. Here we …