Density functional theory with modified dispersion correction for metals applied to molecular adsorption on Pt(111)

Breaking Badly: DFT-D2 Gives Sizeable Errors for Tensile Strengths in Palladium-Hydride Solids

(2015) Niranjan V. Ilawe et al.   Journal of Chemical Theory and Computation

The Effect of Dispersion Correction on the Adsorption of CO on Metallic Nanoparticles

(2015) Jack B. A. Davis et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular adsorption at Pt(111). How accurate are DFT functionals?

(2015) Sarah Gautier et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

van der Waals corrected DFT simulation of adsorption processes on transition-metal surfaces: Xe and graphene on Ni(111)

(2015) Pier Luigi Silvestrelli et al.   PHYSICAL REVIEW B

Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks

(2015) T. Thonhauser et al.   PHYSICAL REVIEW LETTERS

van der Waals forces in density functional theory: a review of the vdW-DF method

(2015) Kristian Berland et al.   REPORTS ON PROGRESS IN PHYSICS

Energies of the Adsorption of Functional Groups to Calcium Carbonate Polymorphs: The Importance of −OH and −COOH Groups

(2013) D. V. Okhrimenko et al.   LANGMUIR

Importance of dispersion in density functional calculations of cesium chloride and its related halides

(2013) F. Zhang et al.   PHYSICAL REVIEW B

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Energetics of Oxygen Adatoms, Hydroxyl Species and Water Dissociation on Pt(111)

(2012) Eric M. Karp et al.   Journal of Physical Chemistry C

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

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

System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

(2011) Stephan Ehrlich et al.   CHEMPHYSCHEM

van der Waals Interactions in Ionic and Semiconductor Solids

(2011) Guo-Xu Zhang et al.   PHYSICAL REVIEW LETTERS

An improved single crystal adsorption calorimeter for determining gas adsorption and reaction energies on complex model catalysts

(2011) Jan-Henrik Fischer-Wolfarth et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

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

Thermodynamics and kinetics of CO and benzene adsorption on Pt(111) studied with pulsed molecular beams and microcalorimetry

(2010) Alexander Schießer et al.   SURFACE SCIENCE

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov 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

Microcalorimetry of O2 and NO on flat and stepped platinum surfaces

(2009) Vittorio Fiorin et al.   SURFACE SCIENCE

Energetics of Cyclohexene Adsorption and Reaction on Pt(111) by Low-Temperature Microcalorimetry

(2008) Ole Lytken et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY