Accounting for van der Waals interactions between adsorbates and surfaces in density functional theory based calculations: selected examples

On the interaction of polycyclic aromatic compounds with graphene

(2012) Sergey M. Kozlov et al.   CARBON

Assessing the importance of Van der Waals interactions on the adsorption of azobenzene on the rutile TiO2(110) surface

(2012) J.P. Prates Ramalho et al.   CHEMICAL PHYSICS LETTERS

Pt on graphene monolayers supported on a Ni(111) substrate: Relativistic density-functional calculations

(2012) Piotr Błoński et al.   JOURNAL OF CHEMICAL PHYSICS

A van der Waals density functional study of chloroform and other trihalomethanes on graphene

(2012) Joel Åkesson et al.   JOURNAL OF CHEMICAL PHYSICS

Bonding Mechanisms of Graphene on Metal Surfaces

(2012) Sergey M. Kozlov et al.   Journal of Physical Chemistry C

Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange–Correlation Functional, M06-L

(2012) Sijie Luo et al.   Journal of Physical Chemistry Letters

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

The role of van der Waals interactions in the adsorption of noble gases on metal surfaces

(2012) De-Li Chen 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

Physisorption of nucleobases on graphene: a comparative van der Waals study

(2012) Duy Le et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Modeling Adsorption in Metal–Organic Frameworks with Open Metal Sites: Propane/Propylene Separations

(2012) Michael Fischer et al.   LANGMUIR

Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals corrected density functional theory

(2012) Pier Luigi Silvestrelli et al.   PHYSICAL REVIEW B

van der Waals interactions in density functional theory using Wannier functions: ImprovedC6andC3coefficients by a different approach

(2012) A. Ambrosetti et al.   PHYSICAL REVIEW B

Molecular adsorption on metal surfaces with van der Waals density functionals

(2012) Guo Li et al.   PHYSICAL REVIEW B

Accurate and Efficient Method for Many-Body van der Waals Interactions

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

noloco: An efficient implementation of van der Waals density functionals based on a Monte-Carlo integration technique

(2011) Dmitrii Nabok et al.   COMPUTER PHYSICS COMMUNICATIONS

Self-consistent meta-generalized gradient approximation study of adsorption of aromatic molecules on noble metal surfaces

(2011) Lara Ferrighi et al.   JOURNAL OF CHEMICAL PHYSICS

The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT Calculations

(2011) Jaroslav Granatier et al.   Journal of Chemical Theory and Computation

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals

(2011) Noa Marom et al.   Journal of Chemical Theory and Computation

Understanding CO2 Adsorption in CuBTC MOF: Comparing Combined DFT–ab Initio Calculations with Microcalorimetry Experiments

(2011) Lukáš Grajciar et al.   Journal of Physical Chemistry C

Adsorption of Rare-Gas Atoms and Water on Graphite and Graphene by van der Waals-Corrected Density Functional Theory

(2011) A. Ambrosetti et al.   Journal of Physical Chemistry C

Graphene on Ni(111): Coexistence of Different Surface Structures

(2011) Wei Zhao et al.   Journal of Physical Chemistry Letters

Adsorption of Cu, Ag, and Au atoms on graphene including van der Waals interactions

(2011) Martin Amft et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

(2011) Alexandre Tkatchenko et al.   MRS BULLETIN

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Theoretical study of the adsorption and dissociation of azobenzene on the rutile TiO2(110) surface

(2010) J.P. Prates Ramalho et al.   CHEMICAL PHYSICS LETTERS

Anomalous molecular orbital variation upon adsorption on a wide band gap insulator

(2010) Wei Chen et al.   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 study of CO and NO adsorption on Ni-doped MgO(100)

(2010) Rosendo Valero 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

Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF

(2010) Lukáš Grajciar et al.   Journal of Physical Chemistry Letters

Accurate dispersion interactions from standard density-functional theory methods with small basis sets

(2010) Iain D. Mackie et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Role of van der Waals interaction in forming molecule-metal junctions: flat organic molecules on the Au(111) surface

(2010) M. Mura et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CO2adsorption by nitrogen-doped carbon nanotubes predicted by density-functional theory with dispersion-correcting potentials

(2010) Iain D. Mackie et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee 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

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

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

JuNoLo – Jülich nonlocal code for parallel post-processing evaluation of vdW-DF correlation energy

(2009) Predrag Lazić et al.   COMPUTER PHYSICS COMMUNICATIONS

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

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

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

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

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

Chemical accuracy for the van der Waals density functional

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

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

(2009) Andris Gulans et al.   PHYSICAL REVIEW B

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

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

Binding Energy of Adsorbates on a Noble-Metal Surface: Exchange and Correlation Effects

(2009) Michael Rohlfing et al.   PHYSICAL REVIEW LETTERS

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

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

Adsorption of Xe atoms on the TiO2(110) surface: A density functional study

(2009) J.R.B. Gomes et al.   SURFACE SCIENCE

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers

(2008) Gino A. DiLabio   CHEMICAL PHYSICS LETTERS

A theoretical study of the cohesion of noble gases on graphite

(2008) Elena Bichoutskaia et al.   JOURNAL OF CHEMICAL PHYSICS

Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)

(2008) Rosendo Valero et al.   JOURNAL OF CHEMICAL PHYSICS

Interactions in Large, Polyaromatic Hydrocarbon Dimers: Application of Density Functional Theory with Dispersion Corrections

(2008) Iain D. Mackie et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Adsorption of Copolymers in a Selective Nanoslit: A Hybrid Density Functional Theory

(2008) Houyang Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

DFT calculations of adenine adsorption on coin metal (110) surfaces

(2008) E. Rauls et al.   SURFACE SCIENCE