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 …
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 …
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 …
Toward ab initio molecular dynamics modeling for sum-frequency generation spectra; an efficient algorithm based on surface-specific velocity-velocity correlation …
Interfacial water structures have been studied intensively by probing the O–H stretch mode
of water molecules using sum-frequency generation (SFG) spectroscopy. This surface …
of water molecules using sum-frequency generation (SFG) spectroscopy. This surface …
Nuclear quantum effects on the electronic structure of water and ice
The electronic properties and optical response of ice and water are intricately shaped by
their molecular structure, including the quantum mechanical nature of the hydrogen atoms …
their molecular structure, including the quantum mechanical nature of the hydrogen atoms …
Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
Water is a ubiquitous liquid that displays a wide range of anomalous properties and has a
delicate structure that challenges experiment and simulation alike. The various …
delicate structure that challenges experiment and simulation alike. The various …
Dispersion corrected RPBE studies of liquid water
K Forster-Tonigold, A Groß - The Journal of chemical physics, 2014 - pubs.aip.org
The structure of liquid water has been addressed by ab initiomolecular dynamics
simulations based on density functional theory. Exchange-correlation effects have been …
simulations based on density functional theory. Exchange-correlation effects have been …
Thermodynamics of water and ice from a fast and scalable first-principles neuroevolution potential
Machine learning potentials enable molecular dynamics simulations to exceed the size and
time scales that can be accessed by first-principles methods like density functional theory …
time scales that can be accessed by first-principles methods like density functional theory …
Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional
We investigate the temperature dependence of nuclear quantum effects (NQEs) on structural
and dynamic properties of liquid water by training a neural network force field using first …
and dynamic properties of liquid water by training a neural network force field using first …
Ab initio molecular dynamics simulation of liquid water by quantum Monte Carlo
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the
earth, the prediction of its properties by high-level ab initio molecular dynamics simulations …
earth, the prediction of its properties by high-level ab initio molecular dynamics simulations …