van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions

Insight into the description of van der Waals forces for benzene adsorption on transition metal (111) surfaces

(2014) Javier Carrasco et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of van der Waals corrected and sparse-matter density functionals for the metal-free phthalocyanine/gold interface

(2014) Johann Lüder et al.   PHYSICAL REVIEW B

Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional

(2014) Kristian Berland et al.   PHYSICAL REVIEW B

Trends in Adsorption Characteristics of Benzene on Transition Metal Surfaces: Role of Surface Chemistry and van der Waals Interactions

(2013) Handan Yildirim et al.   Journal of Physical Chemistry C

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

(2013) Kristian Berland et al.   PHYSICAL REVIEW B

Diffusion of Small Molecules in Metal Organic Framework Materials

(2013) Pieremanuele Canepa et al.   PHYSICAL REVIEW LETTERS

Functional Ion Defects in Transition Metal Oxides

(2013) S. V. Kalinin et al.   SCIENCE

The Chemistry and Applications of Metal-Organic Frameworks

(2013) H. Furukawa et al.   SCIENCE

High-throughput screening of small-molecule adsorption in MOF

(2013) Pieremanuele Canepa et al.   Journal of Materials Chemistry A

Introduction to Metal–Organic Frameworks

(2012) Hong-Cai Zhou et al.   CHEMICAL REVIEWS

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Hydrogen Storage in New Metal–Organic Frameworks

(2012) David J. Tranchemontagne et al.   Journal of Physical Chemistry C

Tuning Metal–Organic Frameworks with Open-Metal Sites and Its Origin for Enhancing CO2 Affinity by Metal Substitution

(2012) Joonho Park et al.   Journal of Physical Chemistry Letters

Rationale for switching to nonlocal functionals in density functional theory

(2012) P Lazić 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

Structural evolution of amino acid crystals under stress from a non-empirical density functional

(2012) Riccardo Sabatini et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Emergent phenomena at oxide interfaces

(2012) H. Y. Hwang et al.   NATURE MATERIALS

Analyzing the frequency shift of physiadsorbed CO2in metal organic framework materials

(2012) Yanpeng Yao et al.   PHYSICAL REVIEW B

Molecular adsorption on metal surfaces with van der Waals density functionals

(2012) Guo Li 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

Site-Specific CO2 Adsorption and Zero Thermal Expansion in an Anisotropic Pore Network

(2011) Wendy L. Queen et al.   Journal of Physical Chemistry C

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

(2011) Alexandre Tkatchenko et al.   MRS BULLETIN

Nucleation mechanism for the direct graphite-to-diamond phase transition

(2011) Rustam Z. Khaliullin et al.   NATURE MATERIALS

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

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Van der Waals density functional calculations of binding in molecular crystals

(2010) Kristian Berland et al.   COMPUTER PHYSICS COMMUNICATIONS

Nonlocal van der Waals density functional: The simpler the better

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

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

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

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

Van der Waals density functional: An appropriate exchange functional

(2010) Valentino R. Cooper   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

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

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

Electronic structure at the perylene-tetracarboxylic acid dianhydride/Ag(111) interface studied with two-photon photoelectron spectroscopy

(2009) Sönke Sachs 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

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

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

(2009) K. Berland 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

Enhanced H2Adsorption in Isostructural Metal−Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions

(2008) Wei Zhou et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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