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

Metastable liquid–liquid transition in a molecular model of water

(2014) Jeremy C. Palmer et al.   NATURE

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

Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory

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

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

Structure and Dynamics of Liquid Water from ab Initio Molecular Dynamics—Comparison of BLYP, PBE, and revPBE Density Functionals with and without van der Waals Corrections

(2012) I-Chun Lin et al.   Journal of Chemical Theory and Computation

van der Waals density functional for solids

(2012) Torbjörn Björkman   PHYSICAL REVIEW B

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations

(2012) T. Björkman et al.   PHYSICAL REVIEW LETTERS

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

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

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

(2011) Waldemar Hujo et al.   Journal of Chemical Theory and Computation

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

Nonlocal van der Waals density functional: The simpler the better

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

Van der Waals density functional: An appropriate exchange functional

(2010) Valentino R. Cooper   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

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

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

Ab initio molecular dynamics using hybrid density functionals

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

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

(2008) Peter J. Feibelman   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nuclear Quantum Effects in Water

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