Bengt Lundqvist

The vdW-DF Family of Non-Local Exchange-Correlation Functionals

2015

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

2014

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

2012

Benchmarking van der Waals density functionals with experimental data: potential-energy curves for H2 molecules on Cu(111), (100) and (110) surfaces

2011

Evaluation of a density functional with account of van der Waals forces using experimental data of H2 physisorption on Cu(111)

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

2011

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

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

2010

Molecular systems, growth and overlayers: van der Waals density functional and first-principles thermodynamics calculations

Atomic and molecular adsorption on transition-metal carbide (111) surfaces from density-functional theory: a trend study of surface electronic factors

2010

Comment on "Nonlocal Van Der Waals Density Functional Made Simple”

2010

Higher-accuracy van der Waals density functional

Density functional for van der Waals forces accounts for hydrogen bond benchmark set of water hexamers

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

A density functional for sparse matter

Stacking Interactions and DNA Intercalation

From Electronic Structure to Catalytic Activity: A Single Descriptor for Adsorption and Reactivity on Transition-Metal Carbides

Electron Transfer and Nonadiabaticity

Erratum: Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory (Physical Review B - Condensed Matter and Materials Physics (2008) 77, (121404))

Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory

Stacking Interactions and the Twist of DNA

Understanding Heterogeneous Catalysis from the Fundamentals

Chapter 10 Electron Transfer and Nonadiabaticity

Influence of van der Waals forces on the adsorption structure of benzene on silicon studied using density functional theory

Nature of Versatile Chemisorption on TiC(111) and TiN(111) Surfaces

Nature of adsorption on TiC(111) investigated with density-functional calculations

Towards a working density-functional theory for polymers: First-principles determination of the polyethylene crystal structure

Adsorption of phenol on graphite(0001) and α-Al2O3(0001): Nature of van der Waals bonds from first-principles calculations

Non-adiabatic Effects in Initial Sticking

Nature of Chemisorption on Titanium Carbide and Nitride

Nature of Bond between SiC and Graphite

Trends in Atomic Adsorption on Titanium Carbide and Nitride

First-principles determination of the polyethylene crystal structure

Comment on "Attracted by Long-Range Electron Correlation: Adenine on Graphite"

Application of van der Waals Density Functional to an Extended System: Adsorption of Benzene and Naphthalene on Graphite

NO oxidation properties of Pt(111) revealed by ab initio kinetic simulations

One-dimensional electron systems for anchoring growth of carbon nanostructures

Non-adiabatic Effects in Initial Sticking

Van der Waals density functional for general geometries (vol 92, art no 246401, 2004)

Van der Waals Density Functional Theory with Applications

Van der Waals Density Functional for General Geometries

Surface properties of metastable alumina: A comparative study of κ- and α-Al2O3

Hard numbers on soft matter

Van der Waals Density Functional for Layered Structures

Self-Organized One-Dimensional Electron Systems on a Low-Symmetry Oxide Surface

Initial sticking of O2 modeled by nonadiabatic charge transfer

Bridging between micro- and macroscales of materials by mesoscopic models

Hydrogen dynamics in magnesium and graphite

Dissociative adsorption of NO upon Al(111): Orientation dependent charge transfer and chemisorption reaction dynamics

Adiabatic potential-energy surfaces for oxygen on Al(111)

Stability of a Flexible Polar Ionic Crystal Surface: Metastable Alumina and One-Dimensional Surface Metallicity

Quantum origin of the oxygen storage capability of ceria

Stability of oxygen adsorption sites and ultrathin aluminum oxide films on Al(111)

Transport in robust fullerene-tube heterostructure transistor

Bridging between micro- and macroscales of materials by mesoscopic models

Density-functional calculation of van der Waals forces for free-electron-like surfaces

First-principles study of surface and subsurface O structures at Al(111)

Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles

Dissipative quantum dynamics in 2D: Anisotropic dissipation and selective bond breaking in surface photochemistry

First-principles density-functional study of metal-carbonitride interface adhesion: Co/TiC(001) and Co/TiN(001)

First-principles study of surface and subsurface O structures at Al(111) (vol B 63, art. no. 085405, 2001)

Neglected adsorbate interactions behind diffusion prefactor anomalies on metals

Density-functional bridge between surfaces and interfaces

Adiabatic potential-energy surface of O-2/Al(111): rare entrance-channel barriers but molecularly chemisorbed state apt for abstraction

Theoretical Structure Determination of a Complex Material: κ-Al2O3

First-principles calculations on the atomic and electronic structure of kappa-Al2O3

Ballistic motion and abstraction in dimer dissociation at surfaces: Cl-2 on K

ELECTRON-TRANSFER PATHWAYS IN DYNAMIC PROCESSES - CL-2 ON K

Spectra of interacting electrons in metals