Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble

Equilibration and analysis of first-principles molecular dynamics simulations of water

(2018) William Dawson et al.   JOURNAL OF CHEMICAL PHYSICS

Free Energy Profile of NaCl in Water: First-Principles Molecular Dynamics with SCAN and ωB97X-V Exchange–Correlation Functionals

(2018) Yi Yao et al.   Journal of Chemical Theory and Computation

Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transfer

(2018) Mohan Chen et al.   Nature Chemistry

Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water

(2017) Julia Wiktor et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio theory and modeling of water

(2017) Mohan Chen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

(2016) Michele Ceriotti et al.   CHEMICAL REVIEWS

Perspective: How good is DFT for water?

(2016) Michael J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

(2016) Jianwei Sun et al.   Nature Chemistry

Ab initio Electronic Structure of Liquid Water

(2016) Wei Chen et al.   PHYSICAL REVIEW LETTERS

Redox levels in aqueous solution: Effect of van der Waals interactions and hybrid functionals

(2015) Francesco Ambrosio et al.   JOURNAL OF CHEMICAL PHYSICS

Probing the structural and dynamical properties of liquid water with models including non-local electron correlation

(2015) Mauro Del Ben et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2015) Alex P. Gaiduk et al.   Journal of Physical Chemistry Letters

A systematic study of chloride ion solvation in water using van der Waals inclusive hybrid density functional theory

(2015) Arindam Bankura et al.   MOLECULAR PHYSICS

Local structure analysis inab initioliquid water

(2015) Biswajit Santra et al.   MOLECULAR PHYSICS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water

(2014) Robert A. DiStasio et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

The quest for self-consistency in hydrogen bond definitions

(2013) Diego Prada-Gracia et al.   JOURNAL OF CHEMICAL PHYSICS

Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory

(2013) Mauro Del Ben et al.   Journal of Physical Chemistry Letters

Switching kinetics of the ferroelectric transition in K2SeO4studied by stroboscopic γ-ray diffraction

(2013) J Leist et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initioStudies of Ionization Potentials of Hydrated Hydroxide and Hydronium

(2013) Charles W. Swartz et al.   PHYSICAL REVIEW LETTERS

Proton transfer through the water gossamer

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

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

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

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

Maximally localized Wannier functions: Theory and applications

(2012) Nicola Marzari et al.   REVIEWS OF MODERN PHYSICS

Perspective on the structure of liquid water

(2011) A. Nilsson et al.   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

First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals

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

Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice

(2011) Frédéric Labat et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Deconstructing Classical Water Models at Interfaces and in Bulk

(2011) Richard C. Remsing et al.   JOURNAL OF STATISTICAL PHYSICS

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

(2011) Biswajit Santra et al.   PHYSICAL REVIEW LETTERS

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

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

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

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

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

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

Water as an Active Constituent in Cell Biology

(2007) Philip Ball   CHEMICAL REVIEWS