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

A van der Waals density functional study of adenine on graphene: single-molecular adsorption and overlayer binding

(2011) Kristian Berland et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2011) Javier Carrasco et al.   PHYSICAL REVIEW LETTERS

Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories

(2010) Kevin E. Riley et al.   CHEMICAL REVIEWS

van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes

(2010) Felix O. Kannemann et al.   Journal of Chemical Theory and Computation

All-electron scalar relativistic calculation of water molecule adsorption onto small gold clusters

(2010) Xiang-jun Kuang et al.   JOURNAL OF MOLECULAR MODELING

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Adsorption ofn-butane on Cu(100), Cu(111), Au(111), and Pt(111): Van der Waals density-functional study

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Density functional theory investigation of3d,4d, and5d13-atom metal clusters

(2010) Maurício J. Piotrowski et al.   PHYSICAL REVIEW B

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

Long range interactions in nanoscale science

(2010) Roger H. French et al.   REVIEWS OF MODERN PHYSICS

Van der Waals interactions at surfaces by density functional theory using Wannier functions

(2009) Pier Luigi Silvestrelli et al.   JOURNAL OF CHEMICAL PHYSICS

Insight from first principles into the nature of the bonding between water molecules and 4d metal surfaces

(2009) Javier Carrasco et al.   JOURNAL OF CHEMICAL PHYSICS

A systematic search for minimum structures of small gold clusters Au[sub n] (n=2–20) and their electronic properties

(2009) Behnam Assadollahzadeh et al.   JOURNAL OF CHEMICAL PHYSICS

Neutral and Anionic Gold Decamers: Planar Structure with Unusual Spatial Charge-Spin Separation

(2009) Young Cheol Choi et al.   Journal of Chemical Theory and Computation

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

(2009) Éamonn D. Murray et al.   Journal of Chemical Theory and Computation

A density functional for sparse matter

(2009) D C Langreth 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

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Detecting Weak Interactions between Au−and Gas Molecules: A Photoelectron Spectroscopic and Ab Initio Study

(2009) Yi Gao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Properties of metal–water interfaces studied from first principles

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

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Linear-scaling self-consistent implementation of the van der Waals density functional

(2009) Andris Gulans et al.   PHYSICAL REVIEW B

Fluxionality of gold nanoparticles investigated by Born-Oppenheimer molecular dynamics

(2009) Angelo Vargas et al.   PHYSICAL REVIEW B

Rings sliding on a honeycomb network: Adsorption contours, interactions, and assembly of benzene on Cu(111)

(2009) K. Berland et al.   PHYSICAL REVIEW B

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

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

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

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

Atomic and electronic structure of gold clusters: understanding flakes, cages and superatoms from simple concepts

(2008) Hannu Häkkinen   CHEMICAL SOCIETY REVIEWS

Water Cluster Anions Studied by the Long-Range Corrected Density Functional Theory

(2008) Kiyoshi Yagi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

2D-3D transition of gold cluster anions resolved

(2008) Mikael P. Johansson et al.   PHYSICAL REVIEW A

Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory

(2008) Karen Johnston et al.   PHYSICAL REVIEW B

Van der Waals Interactions in DFT Made Easy by Wannier Functions

(2008) Pier Luigi Silvestrelli   PHYSICAL REVIEW LETTERS

Structures of Neutral Au7, Au19, and Au20 Clusters in the Gas Phase

(2008) P. Gruene et al.   SCIENCE

Stacking Interactions and the Twist of DNA

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