Effect of dispersion correction on the Au(1 1 1)-H2O interface: A first-principles study

Water monomer interaction with gold nanoclusters from van der Waals density functional theory

(2012) Yongqiang Xue   JOURNAL OF CHEMICAL PHYSICS

Dispersive interactions in water bilayers at metallic surfaces: A comparison of the PBE and RPBE functional including semiempirical dispersion corrections

(2012) Katrin Tonigold et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A molecular perspective of water at metal interfaces

(2012) Javier Carrasco et al.   NATURE MATERIALS

Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems

(2012) Victor G. Ruiz 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

First-principles molecular dynamics simulations of the H2O / Cu(111) interface

(2011) Roger Nadler et al.   JOURNAL OF MOLECULAR MODELING

Anomalous Wetting Layer at the Au(111) Surface

(2011) G. Cicero et al.   Journal of Physical Chemistry Letters

Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional

(2011) Matthew J. McGrath et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

To Wet or Not to Wet? Dispersion Forces Tip the Balance for Water Ice on Metals

(2011) Javier Carrasco et al.   PHYSICAL REVIEW LETTERS

Quantum nature of the hydrogen bond

(2011) X.-Z. Li et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Adsorption of small aromatic molecules on the (111) surfaces of noble metals: A density functional theory study with semiempirical corrections for dispersion effects

(2010) Katrin Tonigold et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

The role of hydrogen bonding in water–metal interactions

(2010) Adrien Poissier et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Pentagons and Heptagons in the First Water Layer on Pt(111)

(2010) S. Nie et al.   PHYSICAL REVIEW LETTERS

Structure and Energetics of Azobenzene on Ag(111): Benchmarking Semiempirical Dispersion Correction Approaches

(2010) G. Mercurio et al.   PHYSICAL REVIEW LETTERS

Interfacial water: A first principles molecular dynamics study of a nanoscale water film on salt

(2009) Li-Min Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Importance of van der Waals Interactions in Liquid Water

(2009) I-Chun Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Density Functional Theory Comparison of Water Dissociation Steps on Cu, Au, Ni, Pd, and Pt

(2009) Abhijit A. Phatak et al.   Journal of Physical Chemistry C

Chemical accuracy for the van der Waals density functional

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

A one-dimensional ice structure built from pentagons

(2009) Javier Carrasco et al.   NATURE MATERIALS

Properties of metal–water interfaces studied from first principles

(2009) Sebastian Schnur et al.   NEW JOURNAL OF PHYSICS

The role of van der Waals interactions in surface-supported supramolecular networks

(2009) Manh-Thuong Nguyen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions

(2009) Erik R. McNellis et al.   PHYSICAL REVIEW B

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

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Water adsorption and the wetting of metal surfaces

(2009) A. Hodgson et al.   SURFACE SCIENCE REPORTS

Accurate Simulation of Surfaces and Interfaces of Face-Centered Cubic Metals Using 12−6 and 9−6 Lennard-Jones Potentials

(2008) Hendrik Heinz et al.   Journal of Physical Chemistry C

Structures of water at electrified interfaces: Microscopic understanding of electrode potential in electric double layers on electrode surfaces

(2008) M ITO   SURFACE SCIENCE REPORTS