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

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

2011

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

2011

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

2010

Higher-accuracy van der Waals density functional

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”

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

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

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

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

Stacking Interactions and DNA Intercalation

Electron Transfer and Nonadiabaticity

A density functional for sparse matter

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

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))

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

Understanding Heterogeneous Catalysis from the Fundamentals

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

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

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

Nature of Chemisorption on Titanium Carbide and Nitride

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

Non-adiabatic Effects in Initial Sticking

Nature of Bond between SiC and Graphite

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

First-principles determination of the polyethylene crystal structure

Trends in Atomic Adsorption on Titanium Carbide and Nitride

Non-adiabatic Effects in Initial Sticking

Van der Waals Density Functional Theory with Applications

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

One-dimensional electron systems for anchoring growth of carbon nanostructures

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

Van der Waals Density Functional for General Geometries

Hard numbers on soft matter

Initial sticking of O2 modeled by nonadiabatic charge transfer

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

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

Van der Waals Density Functional for Layered Structures

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

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

Bridging between micro- and macroscales of materials by mesoscopic models

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

Transport in robust fullerene-tube heterostructure transistor

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

Quantum origin of the oxygen storage capability of ceria

Hydrogen dynamics in magnesium and graphite

Bridging between micro- and macroscales of materials by mesoscopic models

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

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)

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

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

Density-functional bridge between surfaces and interfaces

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

Neglected adsorbate interactions behind diffusion prefactor anomalies on metals

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