Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

Communication: Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water

(2013) D. Alfè et al.   JOURNAL OF CHEMICAL PHYSICS

A Critical Assessment of Two-Body and Three-Body Interactions in Water

(2013) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections

(2013) Tobias Morawietz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On representing chemical environments

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

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

(2012) M. J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

A neural network potential-energy surface for the water dimer based on environment-dependent atomic energies and charges

(2012) Tobias Morawietz et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections

(2012) Zhonghua Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase

(2012) Volodymyr Babin et al.   Journal of Physical Chemistry Letters

Molecular arrangement in water: random but not quite

(2012) V Petkov et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Comment on ‘Molecular arrangement in water: random but not quite’

(2012) Lawrie B Skinner et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both

(2012) Yimin Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dispersion Interactions and Vibrational Effects in Ice as a Function of Pressure: A First Principles Study

(2012) Éamonn D. Murray et al.   PHYSICAL REVIEW LETTERS

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

Structure of the floating water bridge and water in an electric field

(2012) L. B. Skinner et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Collective many-body van der Waals interactions in molecular systems

(2012) R. A. DiStasio et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Van der Waals effects inab initiowater at ambient and supercritical conditions

(2011) Romain Jonchiere et al.   JOURNAL OF CHEMICAL PHYSICS

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Density, structure, and dynamics of water: The effect of van der Waals interactions

(2011) Jue Wang et al.   JOURNAL OF CHEMICAL PHYSICS

More accurate X-ray scattering data of deeply supercooled bulk liquid water

(2011) J. Neuefeind et al.   MOLECULAR PHYSICS

Wide-angle X-ray diffraction and molecular dynamics study of medium-range order in ambient and hot water

(2011) Congcong Huang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Oxygen as a Site Specific Probe of the Structure of Water and Oxide Materials

(2011) Anita Zeidler et al.   PHYSICAL REVIEW LETTERS

Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures

(2011) Biswajit Santra et al.   PHYSICAL REVIEW LETTERS

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters

(2010) F.-F. Wang et al.   JOURNAL OF CHEMICAL PHYSICS

A second generation distributed point polarizable water model

(2010) Revati Kumar et al.   JOURNAL OF CHEMICAL PHYSICS

Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids

(2010) O. Anatole von Lilienfeld et al.   JOURNAL OF CHEMICAL PHYSICS

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

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Small-angle scattering and the structure of ambient liquid water

(2010) G. N. I. Clark et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals

(2009) Jeff R. Hammond et al.   JOURNAL OF CHEMICAL PHYSICS

X-ray study of the structure of liquid water

(2009) Ling Fu et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer

(2009) Alex Shank et al.   JOURNAL OF CHEMICAL PHYSICS

Competing quantum effects in the dynamics of a flexible water model

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

Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach

(2009) Thomas D. Kühne et al.   Journal of Chemical Theory and Computation

CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures

(2009) Desiree M. Bates et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Range of Water Structure Models Compatible with X-ray and Neutron Diffraction Data

(2009) Kjartan T. Wikfeldt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ice XV: A New Thermodynamically Stable Phase of Ice

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

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Diffraction and IR/Raman data do not prove tetrahedral water

(2008) Mikael Leetmaa et al.   JOURNAL OF CHEMICAL PHYSICS

The vibrational proton potential in bulk liquid water and ice

(2008) C. J. Burnham et al.   JOURNAL OF CHEMICAL PHYSICS

Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme

(2008) Ota Bludský et al.   JOURNAL OF CHEMICAL PHYSICS

Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

(2008) George S. Fanourgakis et al.   JOURNAL OF CHEMICAL PHYSICS

Intermolecular π–π interactions in solids

(2008) Miroslav Rubeš et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nuclear Quantum Effects in Water

(2008) Joseph A. Morrone et al.   PHYSICAL REVIEW LETTERS

Quantum Differences between Heavy and Light Water

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