Phase Diagram of a Deep Potential Water Model

Quantum-mechanical exploration of the phase diagram of water

(2021) Aleks Reinhardt et al.   Nature Communications

DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models

(2020) Yuzhi Zhang et al.   COMPUTER PHYSICS COMMUNICATIONS

Large Ocean Worlds with High-Pressure Ices

(2020) Baptiste Journaux et al.   SPACE SCIENCE REVIEWS

Ab initio structure and thermodynamics of the RPBE-D3 water/vapor interface by neural-network molecular dynamics

(2020) Oliver Wohlfahrt et al.   JOURNAL OF CHEMICAL PHYSICS

Signatures of a liquid–liquid transition in an ab initio deep neural network model for water

(2020) Thomas E. Gartner et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ab initio thermodynamics of liquid and solid water

(2019) Bingqing Cheng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Active learning of uniformly accurate interatomic potentials for materials simulation

(2019) Linfeng Zhang et al.   PHYSICAL REVIEW MATERIALS

Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals

(2019) Nathaniel Raimbault et al.   NEW JOURNAL OF PHYSICS

Isotope effects in liquid water via deep potential molecular dynamics

(2019) Hsin-Yu Ko et al.   MOLECULAR PHYSICS

DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics

(2018) Han Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Proton dynamics and the phase diagram of dense water ice

(2018) J.-A. Hernandez et al.   JOURNAL OF CHEMICAL PHYSICS

Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer

(2018) Mohan Chen et al.   Nature Chemistry

Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

Ab initio spectroscopy and ionic conductivity of water under Earth mantle conditions

(2018) Viktor Rozsa et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ab initio theory and modeling of water

(2017) Mohan Chen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Machine learning molecular dynamics for the simulation of infrared spectra

(2017) Michael Gastegger et al.   Chemical Science

Nuclear Quantum Effects in Water at the Triple Point: Using Theory as a Link Between Experiments

(2016) Bingqing Cheng et al.   Journal of Physical Chemistry Letters

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

(2016) Jianwei Sun et al.   Nature Chemistry

Neural network molecular dynamics simulations of solid–liquid interfaces: water at low-index copper surfaces

(2016) Suresh Kondati Natarajan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Superionic-Superionic Phase Transitions in Body-Centered CubicH2OIce

(2016) Jean-Alexis Hernandez et al.   PHYSICAL REVIEW LETTERS

How van der Waals interactions determine the unique properties of water

(2016) Tobias Morawietz et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Proton ordering dynamics of H2O ice

(2015) Fei Yen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

New Equations for the Sublimation Pressure and Melting Pressure of H2O Ice Ih

(2011) Wolfgang Wagner et al.   JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA

The polymorphism of ice: five unresolved questions

(2011) Christoph G. Salzmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton

(2010) Dominik Marx et al.   CHEMICAL REVIEWS

Plastic crystal phases of simple water models

(2009) J. L. Aragones et al.   JOURNAL OF CHEMICAL PHYSICS

Ice XV: A New Thermodynamically Stable Phase of Ice

(2009) Christoph G. Salzmann et al.   PHYSICAL REVIEW LETTERS

H2O: another ice phase and its melting curve

(2008) Beate Schwager et al.   HIGH PRESSURE RESEARCH

A plastic phase of water from computer simulation

(2008) Yoshio Takii et al.   JOURNAL OF CHEMICAL PHYSICS

Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins

(2008) C Vega et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The phase diagram of water at high pressures as obtained by computer simulations of the TIP4P/2005 model: the appearance of a plastic crystal phase

(2008) J. L. Aragones et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Melting of ice under pressure

(2008) E. Schwegler et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA