First-principles energetics of water clusters and ice: A many-body analysis

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

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

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

(2013) M. J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures

(2013) Biswajit Santra 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

Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies

(2013) Gino A. DiLabio et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ice phases under ambient and high pressure: Insights from density functional theory

(2013) Yuan Fang et al.   PHYSICAL REVIEW B

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

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

The embedded many-body expansion for energetics of molecular crystals

(2012) P. J. Bygrave et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP

(2012) Edmanuel Torres et al.   Journal of Physical Chemistry Letters

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

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

A molecular perspective of water at metal interfaces

(2012) Javier Carrasco et al.   NATURE MATERIALS

Assessment of density functional theory to calculate the phase transition pressure of ice

(2012) Ohki Kambara et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Quantum Monte Carlo and Related Approaches

(2011) Brian M. Austin et al.   CHEMICAL REVIEWS

Van der Waals effects inab initiowater at ambient and supercritical conditions

(2011) Romain Jonchiere 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

Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals

(2011) Cui Zhang et al.   Journal of Chemical Theory and Computation

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like

(2011) Andreas Møgelhøj et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional

(2011) Matthew J. McGrath et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

van der Waals density functional study of energetic, structural, and vibrational properties of small water clusters and iceIh

(2011) Brian Kolb et al.   PHYSICAL REVIEW B

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 van der Waals density functional study of ice Ih

(2010) Ikutaro Hamada   JOURNAL OF CHEMICAL PHYSICS

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

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

Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers

(2009) André K. Kelkkanen et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations

(2009) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew–Burke–Ernzerhof and Becke–Lee–Yang–Parr functionals

(2009) Soohaeng Yoo et al.   JOURNAL OF CHEMICAL PHYSICS

The water-benzene interaction: Insight from electronic structure theories

(2009) Jie Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics

(2009) Felix O. Kannemann et al.   Journal of Chemical Theory and Computation

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

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

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Importance of van der Waals Interactions in Liquid Water

(2009) I-Chun Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Continuum variational and diffusion quantum Monte Carlo calculations

(2009) R J Needs et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

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

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

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

Toward the Exact Solution of the Electronic Schrödinger Equation for Noncovalent Molecular Interactions:  Worldwide Distributed Quantum Monte Carlo Calculations†

(2008) Martin Korth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers

(2008) Erin E. Dahlke et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Lattice match in density functional calculations: ice Ih vs. β-AgI

(2008) Peter J. Feibelman   PHYSICAL CHEMISTRY CHEMICAL PHYSICS