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

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

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

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

van der Waals interactions in the ground state of Mg(BH4)2from density functional theory

(2011) A. Bil et al.   PHYSICAL REVIEW B

The vibrational spectrum of the water trimer: Comparison between anharmonic ab initio calculations and neon matrix infrared data between 11,000 and 90cm−1

(2010) B. Tremblay et al.   CHEMICAL PHYSICS

A van der Waals density functional study of ice Ih

(2010) Ikutaro Hamada   JOURNAL OF CHEMICAL PHYSICS

Accurate Predictions of Water Cluster Formation, (H2O)n=2−10

(2010) Robert M. Shields et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interaction of water with a metal surface: Importance of van der Waals forces

(2010) Ikutaro Hamada et al.   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

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

Stacking Interactions and DNA Intercalation

(2009) Shen Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A density functional for sparse matter

(2009) D C Langreth 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

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Predicting CH/π Interactions with Nonlocal Density Functional Theory

(2008) Joe Hooper et al.   CHEMPHYSCHEM

Intermolecular vibrations of different isotopologs of the water dimer: Experiments and density functional theory calculations

(2008) J. Ceponkus et al.   JOURNAL OF CHEMICAL PHYSICS

An application of the van der Waals density functional: Hydrogen bonding and stacking interactions between nucleobases

(2008) Valentino R. Cooper et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

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

A Density Functional Theory Study of the Benzene−Water Complex

(2008) Shen Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Triple points and coexistence properties of the dense phases of water calculated using computer simulation

(2008) Jose L. F. Abascal et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemistry on the computer

(2008) Martin Head-Gordon et al.   PHYSICS TODAY

Stacking Interactions and the Twist of DNA

(2007) Valentino R. Cooper et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY