We provide DFT input files, example ice configurations studied, a Mathematica notebook used to collate the results, and numerical results of the free-energy computations
A combination of reverse Monte Carlo, molecular dynamics, and lattice dynamics simulations were used...
Gibbs energy representations for ices II, III, V, and VI are reported. These were constructed using ...
This dataset contains the spectra reported in "Which quantum statistics–classical dynamics method is...
The set of known stable phases of water may not be complete, and some of the phase boundaries betwee...
Funder: CSCS Swiss National Supercomuputing Centre (project s957)Abstract: The set of known stable p...
Computational quantum mechanics is leading to new, theoretically based methods for the prediction of...
Input files to reproduce the results of the article "Phase equilibrium of water with hexagonal and c...
Computational quantum mechanics is leading to new, theoretically based methods for the prediction of...
7 pags, 6 figs, 1 tabThe phase diagram of water has been calculated from the TIP4PQ/2005 model, an e...
Density functional theory (DFT) has been extensively used to model the properties of water. Albeit m...
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted ...
A phase diagram shows the preferred physical states of matter at different temperatures and pressure...
# Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbit...
Water is one of the most abundant molecules on Earth. However, this common and “simple” material has...
From Electrons to Phase Diagrams 2022 Phase diagrams are of ubiquitous importance for materials de...
A combination of reverse Monte Carlo, molecular dynamics, and lattice dynamics simulations were used...
Gibbs energy representations for ices II, III, V, and VI are reported. These were constructed using ...
This dataset contains the spectra reported in "Which quantum statistics–classical dynamics method is...
The set of known stable phases of water may not be complete, and some of the phase boundaries betwee...
Funder: CSCS Swiss National Supercomuputing Centre (project s957)Abstract: The set of known stable p...
Computational quantum mechanics is leading to new, theoretically based methods for the prediction of...
Input files to reproduce the results of the article "Phase equilibrium of water with hexagonal and c...
Computational quantum mechanics is leading to new, theoretically based methods for the prediction of...
7 pags, 6 figs, 1 tabThe phase diagram of water has been calculated from the TIP4PQ/2005 model, an e...
Density functional theory (DFT) has been extensively used to model the properties of water. Albeit m...
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted ...
A phase diagram shows the preferred physical states of matter at different temperatures and pressure...
# Data and Scripts for "Accelerating Equilibration in First-Principles Molecular Dynamics with Orbit...
Water is one of the most abundant molecules on Earth. However, this common and “simple” material has...
From Electrons to Phase Diagrams 2022 Phase diagrams are of ubiquitous importance for materials de...
A combination of reverse Monte Carlo, molecular dynamics, and lattice dynamics simulations were used...
Gibbs energy representations for ices II, III, V, and VI are reported. These were constructed using ...
This dataset contains the spectra reported in "Which quantum statistics–classical dynamics method is...
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