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 …
Dynamic relaxations and relaxation-property relationships in metallic glasses
WH Wang - Progress in Materials Science, 2019 - Elsevier
Dynamic relaxation is an intrinsic and universal feature of glasses and enables fluctuation
and dissipation to occur, which induces plentiful behaviour, maintains equilibrium, and …
and dissipation to occur, which induces plentiful behaviour, maintains equilibrium, and …
Nuclear quantum effects enter the mainstream
TE Markland, M Ceriotti - Nature Reviews Chemistry, 2018 - nature.com
Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …
increasingly precise and predictive owing to the development of accurate and efficient …
[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 …
Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges
Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems,
such as water, which impacts their observed properties with widely varying magnitudes. This …
such as water, which impacts their observed properties with widely varying magnitudes. This …
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 …
Ab initio thermodynamics of liquid and solid water
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are
predicted based on density functional theory at the hybrid-functional level, rigorously taking …
predicted based on density functional theory at the hybrid-functional level, rigorously taking …
Protons and hydroxide ions in aqueous systems
Understanding the structure and dynamics of water's constituent ions, proton and hydroxide,
has been a subject of numerous experimental and theoretical studies over the last century …
has been a subject of numerous experimental and theoretical studies over the last century …
How van der Waals interactions determine the unique properties of water
T Morawietz, A Singraber… - Proceedings of the …, 2016 - National Acad Sciences
Whereas the interactions between water molecules are dominated by strongly directional
hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der …
hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der …
Free energy of proton transfer at the water–TiO 2 interface from ab initio deep potential molecular dynamics
TiO2 is a widely used photocatalyst in science and technology and its interface with water is
important in fields ranging from geochemistry to biomedicine. Yet, it is still unclear whether …
important in fields ranging from geochemistry to biomedicine. Yet, it is still unclear whether …