Ephemeral ice-like local environments in classical rigid models of liquid water

High-Dimensional Fluctuations in Liquid Water: Combining Chemical Intuition with Unsupervised Learning

(2022) Adu Offei-Danso et al.   Journal of Chemical Theory and Computation

Quantum-mechanical exploration of the phase diagram of water

(2021) Aleks Reinhardt et al.   Nature Communications

The role of water in host-guest interaction

(2021) Valerio Rizzi et al.   Nature Communications

Systematic Comparison of the Structural and Dynamic Properties of Commonly Used Water Models for Molecular Dynamics Simulations

(2021) Sachini P. Kadaoluwa Pathirannahalage et al.   Journal of Chemical Information and Modeling

A Data-Driven Dimensionality Reduction Approach to Compare and Classify Lipid Force Fields

(2021) Riccardo Capelli et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electrostatic co-assembly of nanoparticles with oppositely charged small molecules into static and dynamic superstructures

(2021) Tong Bian et al.   Nature Chemistry

Research status of supercooled water ice making: A review

(2021) Rui Hu et al.   JOURNAL OF MOLECULAR LIQUIDS

Insights into the Emerging Networks of Voids in Simulated Supercooled Water

(2020) Narjes Ansari et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mapping Materials and Molecules

(2020) Bingqing Cheng et al.   ACCOUNTS OF CHEMICAL RESEARCH

Pressure control using stochastic cell rescaling

(2020) Mattia Bernetti et al.   JOURNAL OF CHEMICAL PHYSICS

Ice is born in low-mobility regions of supercooled liquid water

(2019) Martin Fitzner 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

Compatibility of quantitative X-ray spectroscopy with continuous distribution models of water at ambient conditions

(2019) Johannes Niskanen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Advances in the experimental exploration of water’s phase diagram

(2019) Christoph G. Salzmann   JOURNAL OF CHEMICAL PHYSICS

A proposal for the structure of high- and low-density fluctuations in liquid water

(2019) Gaia Camisasca et al.   JOURNAL OF CHEMICAL PHYSICS

Promoting transparency and reproducibility in enhanced molecular simulations

(2019)   NATURE METHODS

DScribe: Library of descriptors for machine learning in materials science

(2019) Lauri Himanen et al.   COMPUTER PHYSICS COMMUNICATIONS

Identifying and Tracking Defects in Dynamic Supramolecular Polymers

(2019) Piero Gasparotto et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Nuclear quantum effects of light and heavy water studied by all-electron first principles path integral simulations

(2018) Masahiko Machida et al.   JOURNAL OF CHEMICAL PHYSICS

Mapping uncharted territory in ice from zeolite networks to ice structures

(2018) Edgar A. Engel et al.   Nature Communications

High and low density patches in simulated liquid water

(2018) N. Ansari et al.   JOURNAL OF CHEMICAL PHYSICS

Improved general-purpose five-point model for water: TIP5P/2018

(2018) Yuriy Khalak et al.   JOURNAL OF CHEMICAL PHYSICS

Navigating at Will on the Water Phase Diagram

(2017) S. Pipolo et al.   PHYSICAL REVIEW LETTERS

Supercooled and glassy water: Metastable liquid(s), amorphous solid(s), and a no-man’s land

(2017) Philip H. Handle 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

Accuracy limit of rigid 3-point water models

(2016) Saeed Izadi et al.   JOURNAL OF CHEMICAL PHYSICS

Probing Defects and Correlations in the Hydrogen-Bond Network of ab Initio Water

(2016) Piero Gasparotto et al.   Journal of Chemical Theory and Computation

On the Role of Nonspherical Cavities in Short Length-Scale Density Fluctuations in Water

(2016) Gabriele Cesare Sosso et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comparing molecules and solids across structural and alchemical space

(2016) Sandip De et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations

(2015) Jan Kessler et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The structural origin of anomalous properties of liquid water

(2015) Anders Nilsson et al.   Nature Communications

Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε

(2014) Raúl Fuentes-Azcatl et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water

(2014) Federico Giberti et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Building Water Models: A Different Approach

(2014) Saeed Izadi et al.   Journal of Physical Chemistry Letters

Building Force Fields: An Automatic, Systematic, and Reproducible Approach

(2014) Lee-Ping Wang et al.   Journal of Physical Chemistry Letters

Aqueous solutions: state of the art in ab initio molecular dynamics

(2014) A. A. Hassanali et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

PLUMED 2: New feathers for an old bird

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

Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range

(2013) Lawrie B. Skinner et al.   JOURNAL OF CHEMICAL PHYSICS

Structure and Dynamics of Low-Density and High-Density Liquid Water at High Pressure

(2013) Samuele Fanetti et al.   Journal of Physical Chemistry Letters

On representing chemical environments

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

Nuclear quantum effects and hydrogen bond fluctuations in water

(2013) M. Ceriotti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Proton transfer through the water gossamer

(2013) Ali Hassanali et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Bifurcated Hydrogen Bond in Lithium Nitrate Trihydrate Probed by ab Initio Molecular Dynamics

(2012) Francesco Muniz-Miranda et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Water Model Tuning for Improved Reproduction of Rotational Diffusion and NMR Spectral Density

(2012) Kazuhiro Takemura et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water and life

(2012) Frédéric Frappart   Nature Geoscience

The molecular structure of liquid water delivered by absorption spectroscopy in the whole IR region completed with thermodynamics data

(2011) Yves Maréchal   JOURNAL OF MOLECULAR STRUCTURE

On the recombination of hydronium and hydroxide ions in water

(2011) A. Hassanali et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ice XV: A New Thermodynamically Stable Phase of Ice

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

The inhomogeneous structure of water at ambient conditions

(2009) C. Huang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Water — an enduring mystery

(2008) Philip Ball   NATURE