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

Adsorption of Supramolecular Building Blocks on Graphite: A Force Field and Density Functional Theory Study

(2011) Daniela Künzel et al.   CHEMPHYSCHEM

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2011) Javier Carrasco et al.   PHYSICAL REVIEW LETTERS

Challenges in the first-principles description of reactions in electrocatalysis

(2010) Sebastian Schnur et al.   CATALYSIS TODAY

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

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

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

Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers

(2009) Noa Marom et al.   Journal of Chemical Theory and Computation

Concentration and Coverage Dependent Adlayer Structures: From Two-Dimensional Networks to Rotation in a Bearing

(2009) Christoph Meier 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

Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111) and Cu(111)

(2009) L Romaner et al.   NEW JOURNAL OF PHYSICS

Properties of metal–water interfaces studied from first principles

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

Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study

(2009) Daniela Künzel et al.   PHYSICAL CHEMISTRY CHEMICAL 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

Influence of water on elementary reaction steps in electrocatalysis

(2008) Yoshihiro Gohda et al.   FARADAY DISCUSSIONS

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

Revised Basis Sets for the LANL Effective Core Potentials

(2008) Lindsay E. Roy et al.   Journal of Chemical Theory and Computation

A first-principles study of molecular oxygen dissociation at an electrode surface: a comparison of potential variation and coadsorption effects

(2008) Sally A. Wasileski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2008) Peter J. Feibelman   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structure of the water/platinum interface––a first principles simulation under bias potential

(2008) Minoru Otani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Trends in adsorption of noble gases He, Ne, Ar, Kr, and Xe onPd(111)(3×3)R30°: All-electron density-functional calculations

(2008) Juarez L. F. Da Silva et al.   PHYSICAL REVIEW B