4.8 Article

Ab initio theory and modeling of water

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Perspective: How good is DFT for water?

Michael J. Gillan et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

Giacomo Miceli et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Physics, Multidisciplinary

Ab initio Electronic Structure of Liquid Water

Wei Chen et al.

PHYSICAL REVIEW LETTERS (2016)

Article Chemistry, Physical

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

Giacomo Miceli et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

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

Alex P. Gaiduk et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)

Article Physics, Multidisciplinary

Strongly Constrained and Appropriately Normed Semilocal Density Functional

Jianwei Sun et al.

PHYSICAL REVIEW LETTERS (2015)

Article Chemistry, Physical

Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics

Arindam Bankura et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

Article Chemistry, Physical

Dissecting Hydrophobic Hydration and Association

Richard C. Remsing et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2013)

Article Multidisciplinary Sciences

Pore waters regulate ion permeation in a calcium release-activated calcium channel

Hao Dong et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)

Article Multidisciplinary Sciences

Nuclear quantum effects and hydrogen bond fluctuations in water

Michele Ceriotti et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2013)

Article Physics, Multidisciplinary

Maximally localized Wannier functions: Theory and applications

Nicola Marzari et al.

REVIEWS OF MODERN PHYSICS (2012)

Article Chemistry, Physical

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

Jue Wang et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

Article Physics, Mathematical

Deconstructing Classical Water Models at Interfaces and in Bulk

Richard C. Remsing et al.

JOURNAL OF STATISTICAL PHYSICS (2011)

Article Chemistry, Physical

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

Thomas D. Kuehne et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)

Review Physics, Condensed Matter

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

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Article Physics, Multidisciplinary

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

Alexandre Tkatchenko et al.

PHYSICAL REVIEW LETTERS (2009)

Review Chemistry, Multidisciplinary

Water as an active constituent in cell biology

Philip Ball

CHEMICAL REVIEWS (2008)

Article Physics, Multidisciplinary

Nuclear quantum effects in water

Joseph A. Morrone et al.

PHYSICAL REVIEW LETTERS (2008)

Article Physics, Multidisciplinary

Quantum differences between heavy and light water

A. K. Soper et al.

PHYSICAL REVIEW LETTERS (2008)

Article Chemistry, Physical

Time-dependent properties of liquid water: A comparison of Car-Parrinello and Born-Oppenheimer molecular dynamics simulations

I. -Feng W. Kuo et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)

Article Chemistry, Physical

Simulating fluid-phase equilibria of water from first principles

MJ McGrath et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2006)

Article Computer Science, Interdisciplinary Applications

QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

J VandeVondele et al.

COMPUTER PHYSICS COMMUNICATIONS (2005)

Article Chemistry, Physical

Full valence band photoemission from liquid water using EUV synchrotron radiation

B Winter et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

Article Chemistry, Physical

Liquid water from first principles: Investigation of different sampling approaches

IFW Kuo et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2004)

Article Multidisciplinary Sciences

The structure of the first coordination shell in liquid water

P Wernet et al.

SCIENCE (2004)

Article Multidisciplinary Sciences

Ultrafast hydrogen-bond dynamics in the infrared spectroscopy of water

CJ Fecko et al.

SCIENCE (2003)

Article Chemistry, Multidisciplinary

Rotational motion in liquid water is anisotropic: A nuclear magnetic resonance and molecular dynamics simulation study

J Ropp et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)

Article Chemistry, Physical

Electron distribution in water

YS Badyal et al.

JOURNAL OF CHEMICAL PHYSICS (2000)