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

Partial Molar Volumes of Aqua Ions from First Principles

(2017) Julia Wiktor et al.   Journal of Chemical Theory and Computation

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects

(2017) Ondrej Marsalek et al.   Journal of Physical Chemistry Letters

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

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

(2016) Giacomo Miceli et al.   Journal of Chemical Theory and Computation

Ab initio Electronic Structure of Liquid Water

(2016) Wei Chen et al.   PHYSICAL REVIEW LETTERS

Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

(2016) Haowei Peng et al.   Physical Review X

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

(2015) Giacomo Miceli 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

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

(2013) Michele Ceriotti et al.   COMPUTER PHYSICS COMMUNICATIONS

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

Libxc: A library of exchange and correlation functionals for density functional theory

(2012) Miguel A.L. Marques et al.   COMPUTER PHYSICS COMMUNICATIONS

Accelerating the convergence of path integral dynamics with a generalized Langevin equation

(2011) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS