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(2020) Yuzhi Zhang et al.   COMPUTER PHYSICS COMMUNICATIONS

Cubic ice Ic without stacking defects obtained from ice XVII

(2020) Leonardo del Rosso et al.   NATURE MATERIALS

Phase equilibrium of liquid water and hexagonal ice from enhanced sampling molecular dynamics simulations

(2020) Pablo M. Piaggi et al.   JOURNAL OF CHEMICAL PHYSICS

Rethinking Metadynamics: From Bias Potentials to Probability Distributions

(2020) Michele Invernizzi et al.   Journal of Physical Chemistry Letters

Ice goes fully cubic

(2020) Christoph G. Salzmann et al.   NATURE MATERIALS

Self-interaction error overbinds water clusters but cancels in structural energy differences

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Ab initio phase diagram and nucleation of gallium

(2020) Haiyang Niu et al.   Nature Communications

Temperature dependence of nuclear quantum effects on liquid water via artificial neural network model based on SCAN meta-GGA functional

(2020) Yi Yao 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

Unified Approach to Enhanced Sampling

(2020) Michele Invernizzi et al.   Physical Review X

86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

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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

Multithermal-Multibaric Molecular Simulations from a Variational Principle

(2019) Pablo M. Piaggi et al.   PHYSICAL REVIEW LETTERS

Active learning of uniformly accurate interatomic potentials for materials simulation

(2019) Linfeng Zhang et al.   PHYSICAL REVIEW MATERIALS

Calculation of phase diagrams in the multithermal-multibaric ensemble

(2019) Pablo M. Piaggi et al.   JOURNAL OF CHEMICAL PHYSICS

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(2019)   NATURE METHODS

Temperature Dependence of Homogeneous Nucleation in Ice

(2019) Haiyang Niu et al.   PHYSICAL REVIEW LETTERS

The role of nuclear quantum effects in the relative stability of hexagonal and cubic ice

(2019) Samuel J. Buxton et al.   JOURNAL OF CHEMICAL PHYSICS

Ensemble first-principles molecular dynamics simulations of water using the SCAN meta-GGA density functional

(2019) Michael D. LaCount et al.   JOURNAL OF CHEMICAL PHYSICS

Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory

(2019) Bilal Chehaibou et al.   Journal of Chemical Theory and Computation

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

(2018) Han Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

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

(2018) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

High precision determination of the melting points of water TIP4P/2005 and water TIP4P/Ice models by the direct coexistence technique

(2017) M. M. Conde et al.   JOURNAL OF CHEMICAL PHYSICS

GenIce: Hydrogen-Disordered Ice Generator

(2017) Masakazu Matsumoto et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

How Cubic Can Ice Be?

(2017) Andrew J. Amaya et al.   Journal of Physical Chemistry Letters

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Role of stacking disorder in ice nucleation

(2017) Laura Lupi et al.   NATURE

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

Water: A Tale of Two Liquids

(2016) Paola Gallo et al.   CHEMICAL REVIEWS

Perspective: How good is DFT for water?

(2016) Michael J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice

(2016) Sandeep K. Reddy et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2016) Jianwei Sun et al.   Nature Chemistry

Competition between ices Ih and Ic in homogeneous water freezing

(2015) Alberto Zaragoza et al.   JOURNAL OF CHEMICAL PHYSICS

Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals

(2015) Alex P. Gaiduk et al.   Journal of Physical Chemistry Letters

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Direct calculation of ice homogeneous nucleation rate for a molecular model of water

(2015) Amir Haji-Akbari et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Anharmonic Nuclear Motion and the Relative Stability of Hexagonal and Cubic ice

(2015) Edgar A. Engel et al.   Physical Review X

Homogeneous ice nucleation evaluated for several water models

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Communication: Thermodynamics of stacking disorder in ice nuclei

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Variational Approach to Enhanced Sampling and Free Energy Calculations

(2014) Omar Valsson et al.   PHYSICAL REVIEW LETTERS

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

(2013) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Homogeneous Ice Nucleation at Moderate Supercooling from Molecular Simulation

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(2013) D. R. Hamann   PHYSICAL REVIEW B

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(2012) Miguel A.L. Marques et al.   COMPUTER PHYSICS COMMUNICATIONS

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections

(2012) I-Chun Lin et al.   Journal of Chemical Theory and Computation

Molecular Dynamics Simulations of Ice Nucleation by Electric Fields

(2012) J. Y. Yan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Homogeneous ice nucleation from supercooled water

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Simulating water with rigid non-polarizable models: a general perspective

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Heat capacity of water: A signature of nuclear quantum effects

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Competing quantum effects in the dynamics of a flexible water model

(2009) Scott Habershon et al.   JOURNAL OF CHEMICAL PHYSICS

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

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QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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(2008) D. Quigley et al.   JOURNAL OF CHEMICAL PHYSICS

Water Modeled As an Intermediate Element between Carbon and Silicon†

(2008) Valeria Molinero et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Monitoring Ice Nucleation in Pure and Salty Water via High-Speed Imaging and Computer Simulations

(2008) Sigurd Bauerecker et al.   Journal of Physical Chemistry C

Quantum Differences between Heavy and Light Water

(2008) A. K. Soper et al.   PHYSICAL REVIEW LETTERS

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS