Analysis of van der Waals density functional components: Binding and corrugation of benzene and C60on boron nitride and graphene

Forces During the Controlled Displacement of Organic Molecules

(2013) G. Langewisch et al.   PHYSICAL REVIEW LETTERS

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

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

Graphite and Hexagonal Boron-Nitride have the Same Interlayer Distance. Why?

(2012) Oded Hod   Journal of Chemical Theory and Computation

Adsorption of Dichlorobenzene on Au and Pt Stepped Surfaces Using van der Waals Density Functional Theory

(2012) Rengin Peköz et al.   Journal of Physical Chemistry C

A theoretical study of the hydrogen-storage potential of (H2)4CH4in metal organic framework materials and carbon nanotubes

(2012) Q Li et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Spherical-shell model for the van der Waals coefficients between fullerenes and/or nearly spherical nanoclusters

(2012) John P Perdew et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initioand semi-empirical van der Waals study of graphene–boron nitride interaction from a molecular point of view

(2012) Vasile Caciuc et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H2molecules on Cu(111), (100) and (110) surfaces

(2012) Kyuho Lee et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Are we van der Waals ready?

(2012) T Björkman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Calculation of dispersion energies

(2012) John F Dobson et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Desorption of n-alkanes from graphene: a van der Waals density functional study

(2012) Elisa Londero et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

van der Waals interaction as a summable asymptotic series

(2012) John P. Perdew et al.   PHYSICAL REVIEW A

Physisorption of benzene on a tin dioxide surface: van der Waals interaction

(2012) Matti Viitala et al.   PHYSICAL REVIEW B

van der Waals interactions mediating the cohesion of fullerenes on graphene

(2012) M. Švec et al.   PHYSICAL REVIEW B

Molecular adsorption on metal surfaces with van der Waals density functionals

(2012) Guo Li et al.   PHYSICAL REVIEW B

Van der Waals Coefficients for Nanostructures: Fullerenes Defy Conventional Wisdom

(2012) Adrienn Ruzsinszky et al.   PHYSICAL REVIEW LETTERS

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations

(2012) T. Björkman et al.   PHYSICAL REVIEW LETTERS

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like

(2011) Andreas Møgelhøj et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Density Functional Theoretical Study of Perfluoropentacene/Noble Metal Interfaces with van der Waals Corrections: Adsorption States and Vacuum Level Shifts

(2011) Kenji Toyoda et al.   Journal of Physical Chemistry C

Surface Diffusion of Simple Organic Molecules on Graphene on Pt(111)

(2011) Antonio J. Martínez-Galera et al.   Journal of Physical Chemistry C

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

Do Two-Dimensional “Noble Gas Atoms” Produce Molecular Honeycombs at a Metal Surface?

(2011) Jonathan Wyrick et al.   NANO LETTERS

Van der Waals effect in weak adsorption affecting trends in adsorption, reactivity, and the view of substrate nobility

(2011) André K. Kelkkanen et al.   PHYSICAL REVIEW B

Graphene nanogap for gate-tunable quantum-coherent single-molecule electronics

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

Stacking and band structure of van der Waals bonded graphane multilayers

(2011) Jochen Rohrer et al.   PHYSICAL REVIEW B

Evaluation of a density functional with account of van der Waals forces using experimental data of H2physisorption on Cu(111)

(2011) Kyuho Lee et al.   PHYSICAL REVIEW B

Adsorption ofC60on Au(111) revisited: A van der Waals density functional study

(2011) Ikutaro Hamada et al.   PHYSICAL REVIEW B

Graphene on Ir(111): Physisorption with Chemical Modulation

(2011) Carsten Busse et al.   PHYSICAL REVIEW LETTERS

Vanadium pentoxide (V2O5): A van der Waals density functional study

(2010) Elisa Londero et al.   COMPUTER PHYSICS COMMUNICATIONS

Van der Waals density functional calculations of binding in molecular crystals

(2010) Kristian Berland et al.   COMPUTER PHYSICS COMMUNICATIONS

Structure and binding in crystals of cagelike molecules: Hexamine and platonic hydrocarbons

(2010) Kristian Berland et al.   JOURNAL OF CHEMICAL PHYSICS

A van der Waals density functional study of ice Ih

(2010) Ikutaro Hamada   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional theoretical study of pentacene/noble metal interfaces with van der Waals corrections: Vacuum level shifts and electronic structures

(2010) Kenji Toyoda 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

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

Adsorption of Aromatic and Anti-Aromatic Systems on Graphene through π−π Stacking

(2010) Jonas Björk et al.   Journal of Physical Chemistry Letters

Tailoring molecular layers at metal surfaces

(2010) Ludwig Bartels   Nature Chemistry

Graphene on the Ir(111) surface: from van der Waals to strong bonding

(2010) R Brako et al.   NEW JOURNAL OF PHYSICS

Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory

(2010) Svetla D Chakarova-Käck et al.   NEW JOURNAL OF PHYSICS

Dispersion interactions from a local polarizability model

(2010) Oleg A. Vydrov et al.   PHYSICAL REVIEW A

Effective elastic properties of a van der Waals molecular monolayer at a metal surface

(2010) Dezheng Sun et al.   PHYSICAL REVIEW B

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

Van der Waals density functional: An appropriate exchange functional

(2010) Valentino R. Cooper   PHYSICAL REVIEW B

Role of van der Waals bonding in the layered oxideV2O5: First-principles density-functional calculations

(2010) Elisa Londero et al.   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle

(2010) P. Lazić et al.   PHYSICAL REVIEW B

Comparative van der Waals density-functional study of graphene on metal surfaces

(2010) Ikutaro Hamada et al.   PHYSICAL REVIEW B

Diffusive motion ofC60on a graphene sheet

(2010) M. Neek-Amal et al.   PHYSICAL REVIEW E

Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation

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

RPBE-vdW Description of Benzene Adsorption on Au(111)

(2010) Jess Wellendorff et al.   TOPICS IN CATALYSIS

Non-empirical derivation of the parameter in the B88 exchange functional

(2009) Peter Elliott et al.   CANADIAN JOURNAL OF CHEMISTRY

Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism

(2009) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional study of the adsorption and van der Waals binding of aromatic and conjugated compounds on the basal plane of MoS2

(2009) Poul Georg Moses et al.   JOURNAL OF CHEMICAL PHYSICS

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

Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics

(2009) Felix O. Kannemann 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

p-type doping of graphene with F4-TCNQ

(2009) H Pinto 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

Theoretical and experimental analysis ofH2binding in a prototypical metal-organic framework material

(2009) Lingzhu Kong 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

Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic MoleculesC6H6,C5NH5, andC4N2H4on the Cu(110) Surface

(2009) N. Atodiresei 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

First-principles study of benzene on noble metal surfaces: Adsorption states and vacuum level shifts

(2009) Kenji Toyoda et al.   SURFACE SCIENCE

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

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

Cohesive and surface energies ofπ-conjugated organic molecular crystals: A first-principles study

(2008) Dmitrii Nabok et al.   PHYSICAL REVIEW B

Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results

(2008) Jesper Kleis et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

The Force Needed to Move an Atom on a Surface

(2008) M. Ternes et al.   SCIENCE