Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations

Anomalies and Local Structure of Liquid Water from Boiling to the Supercooled Regime as Predicted by the Many-Body MB-pol Model

(2022) Thomas E. Gartner et al.   Journal of Physical Chemistry Letters

Quantum-mechanical exploration of the phase diagram of water

(2021) Aleks Reinhardt et al.   Nature Communications

Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional

(2021) Pablo M. Piaggi et al.   Journal of Chemical Theory and Computation

LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

(2021) Aidan P. Thompson et al.   COMPUTER PHYSICS COMMUNICATIONS

Novel Algorithm to Generate Hydrogen-Disordered Ice Structures

(2021) Masakazu Matsumoto et al.   Journal of Chemical Information and Modeling

Vapor–liquid equilibrium of water with the MB-pol many-body potential

(2021) Maria Carolina Muniz et al.   JOURNAL OF CHEMICAL PHYSICS

Phase Diagram of a Deep Potential Water Model

(2021) Linfeng Zhang et al.   PHYSICAL REVIEW LETTERS

The everlasting hunt for new ice phases

(2021) Thomas C. Hansen   Nature Communications

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

Unified Approach to Enhanced Sampling

(2020) Michele Invernizzi et al.   Physical Review X

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

Calculation of phase diagrams in the multithermal-multibaric ensemble

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

Promoting transparency and reproducibility in enhanced molecular simulations

(2019)   NATURE METHODS

Temperature Dependence of Homogeneous Nucleation in Ice

(2019) Haiyang Niu et al.   PHYSICAL REVIEW LETTERS

The end of ice I

(2019) Daniel R. Moberg et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy

(2018) Daniel R. Moberg et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Calculation of excess free energy of molecular solids comprised of flexible molecules using Einstein molecule method

(2018) Ravi Kumar Reddy A et al.   MOLECULAR SIMULATION

Molecular-Level Interpretation of Vibrational Spectra of Ordered Ice Phases

(2018) Daniel R. Moberg et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Temperature-dependent vibrational spectra and structure of liquid water from classical and quantum simulations with the MB-pol potential energy function

(2017) Sandeep K. Reddy et al.   JOURNAL OF CHEMICAL PHYSICS

GenIce: Hydrogen-Disordered Ice Generator

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

Molecular Origin of the Vibrational Structure of Ice Ih

(2017) Daniel R. Moberg et al.   Journal of Physical Chemistry Letters

Water: A Tale of Two Liquids

(2016) Paola Gallo et al.   CHEMICAL REVIEWS

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

Free energy contributions and structural characterization of stacking disordered ices

(2016) Arpa Hudait et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

PLUMED 2: New feathers for an old bird

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

Determining the phase diagram of water from direct coexistence simulations: The phase diagram of the TIP4P/2005 model revisited

(2013) M. M. Conde et al.   JOURNAL OF CHEMICAL PHYSICS

Computing Gibbs free energy differences by interface pinning

(2013) Ulf R. Pedersen et al.   PHYSICAL REVIEW B

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Simulations: The dark side

(2013) D. Frenkel   European Physical Journal Plus

Anisotropy in the crystal growth of hexagonal ice, Ih

(2012) Dmitri Rozmanov et al.   JOURNAL OF CHEMICAL PHYSICS

Uncovering Molecular Details of Urea Crystal Growth in the Presence of Additives

(2012) Matteo Salvalaglio et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Free energy calculations for a flexible water model

(2011) Scott Habershon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The polymorphism of ice: five unresolved questions

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

Computing the free energy of molecular solids by the Einstein molecule approach: Ices XIII and XIV, hard-dumbbells and a patchy model of proteins

(2008) E. G. Noya 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