Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional

(2016) Jianwei Sun et al.   Nature Chemistry

Why Density Functionals Should Not Be Judged Primarily by Atomization Energies

(2016) John P. Perdew et al.   PERIODICA POLYTECHNICA-CHEMICAL ENGINEERING

Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry

(2016) Jianmin Tao et al.   PHYSICAL REVIEW LETTERS

Wavelike charge density fluctuations and van der Waals interactions at the nanoscale

(2016) Alberto Ambrosetti et al.   SCIENCE

Chemisorption of benzene on Pt (1 1 1) surface: A DFT study with van der Waals interaction

(2015) P.K. Ayishabi et al.   CHEMICAL PHYSICS LETTERS

Isobaric first-principles molecular dynamics of liquid water with nonlocal van der Waals interactions

(2015) Giacomo Miceli et al.   JOURNAL OF CHEMICAL PHYSICS

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

(2015) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus

(2015) L. Shulenburger et al.   NANO LETTERS

Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional

(2015) Nicola Ferri et al.   PHYSICAL REVIEW LETTERS

Quantitative Prediction of Molecular Adsorption: Structure and Binding of Benzene on Coinage Metals

(2015) Wei Liu et al.   PHYSICAL REVIEW LETTERS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun 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

Theoretical study of the adsorption of benzene on coinage metals

(2014) Werner Reckien et al.   Beilstein Journal of Organic Chemistry

Gedanken densities and exact constraints in density functional theory

(2014) John P. Perdew et al.   JOURNAL OF CHEMICAL PHYSICS

Testing several recent van der Waals density functionals for layered structures

(2014) Torbjörn Björkman   JOURNAL OF CHEMICAL PHYSICS

van der Waals corrected density functional calculations of the adsorption of benzene on the Cu (111) surface

(2014) Damien J. Carter et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

van der Waals density functional made accurate

(2014) Ikutaro Hamada   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

Exploration for Two-Dimensional Electrides via Database Screening andAb InitioCalculation

(2014) Takeshi Inoshita et al.   Physical Review X

Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene

(2013) Sheneve Z. Butler et al.   ACS Nano

Graphene-Like Two-Dimensional Materials

(2013) Mingsheng Xu et al.   CHEMICAL REVIEWS

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

The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets

(2013) Manish Chhowalla et al.   Nature Chemistry

Structure and energetics of benzene adsorbed on transition-metal surfaces: density-functional theory with van der Waals interactions including collective substrate response

(2013) Wei Liu et al.   NEW JOURNAL OF PHYSICS

Integrated X-ray photoelectron spectroscopy and DFT characterization of benzene adsorption on Pt(111), Pt(355) and Pt(322) surfaces

(2013) Renqin Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results

(2013) Laurids Schimka et al.   PHYSICAL REVIEW B

Random phase approximation applied to solids, molecules, and graphene-metal interfaces: From van der Waals to covalent bonding

(2013) Thomas Olsen et al.   PHYSICAL REVIEW B

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

Nonlocal van der Waals density functional made simple and efficient

(2013) Riccardo Sabatini et al.   PHYSICAL REVIEW B

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

(2013) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Understanding and Reducing Errors in Density Functional Calculations

(2013) Min-Cheol Kim et al.   PHYSICAL REVIEW LETTERS

Scaling laws for van der Waals interactions in nanostructured materials

(2013) Vivekanand V. Gobre et al.   Nature Communications

Are we van der Waals ready?

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

The Entropies of Adsorbed Molecules

(2012) Charles T. Campbell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides

(2012) Qing Hua Wang et al.   Nature Nanotechnology

van der Waals density functional for solids

(2012) Torbjörn Björkman   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

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

(2012) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Electron correlation methods based on the random phase approximation

(2012) Henk Eshuis et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

Graphene on Ni(111): Strong interaction and weak adsorption

(2011) F. Mittendorfer et al.   PHYSICAL REVIEW B

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Dispersive and Covalent Interactions between Graphene and Metal Surfaces from the Random Phase Approximation

(2011) Thomas Olsen et al.   PHYSICAL REVIEW LETTERS

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani 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

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

Improved interaction energy benchmarks for dimers of biological relevance

(2010) Rafał Podeszwa et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Long-range van der Waals attraction and alkali-metal lattice constants

(2010) Jianmin Tao et al.   PHYSICAL REVIEW B

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

Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids

(2010) Judith Harl et al.   PHYSICAL REVIEW B

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

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov 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

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

(2009) Kenji Toyoda et al.   SURFACE SCIENCE