Elsebeth Schröder

2024

Initial oxidation of low index Mg surfaces investigated by SCLS and DFT

2023

Differences in interaction of graphene/graphene oxide with bacterial and mammalian cell membranes

2022

Hard and soft materials: Putting consistent van der Waals density functionals to work

2022

Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids, and Surfaces

2020

Filter function of graphene oxide: Trapping perfluorinated molecules

Untwinned YBa2Cu3O7-delta thin films on MgO substrates: A platform to study strain effects on the local orders in cuprates

2018

Extent of Fock-exchange mixing for a hybrid van der Waals density functional?

2018

Signatures of van der Waals binding: A coupling-constant scaling analysis

2018

Ab initio investigation of monoclinic phase stability and martensitic transformation in crystalline polyethylene

Ab initio and classical atomistic modelling of structure and defects in crystalline orthorhombic polyethylene: Twin boundaries, slip interfaces, and nature of barriers

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

Methylbenzenes on graphene

2016

Involving High School Students in Computational Physics University Research: Theory Calculations of Toluene Adsorbed on Graphene

2016

Graphene oxide and adsorption of chloroform: A density functional study

A Mechanism for Highly Efficient Electrochemical Bubbling Delamination of CVD-Grown Graphene from Metal Substrates

2015

Spin Signature of Nonlocal Correlation Binding in Metal-Organic Frameworks

2015

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

2014

Interpretation of van der Waals density functionals

2014

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

2013

Harris-type van der Waals density functional scheme

2013

Methanol Adsorption on Graphene

2012

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

2012

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

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

2012

Desorption of n-alkanes from graphene: a van der Waals density functional study

2011

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

A van der Waals density functional study of adenine on graphene: Single-molecular adsorption and overlayer binding

Vanadium pentoxide (V2O5): a van der Waals density functional study

2010

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

2010

Role of van der Waals bonding in the layered oxide V2O5: First-principles density-functional calculations

2010

Binding of polycyclic aromatic hydrocarbons and graphene dimers in density functional theory

A density functional for sparse matter

Stacking Interactions and the Twist of DNA

Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results

Potassium intercalation in graphite: A van der Waals density-functional study

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

Adsorption of methylamine on alpha-Al203(0001) and alpha-Cr203(0001)

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

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

First-principles study of the adsorption of methanol at the alpha-Al2O3(0001) surface

Adsorption of methanol and methoxy on the α-Cr2O3(0001) surface

Interactions in nanotube bundles: A first-principles investigation

First-principles determination of the polyethylene crystal structure

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

Dimers of polycyclic aromatic hydrocarbons in density functional theory

Potassium intercalation in graphite: A van der Waals density functional theory study

Adsorption of methylamine on α-Al203(0001) and α-Cr203(0001)

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

Van der Waals interaction of simple, parallel polymers

van der Waals interactions of polycyclic aromatic hydrocarbon dimers

Van der Waals interaction of parallel polymers and nanotubes

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

van der Waals interactions of the benzene dimer: Towards treatment of polycyclic aromatic hydrocarbon dimers

Van der Waals Density Functional Theory with Applications

O adsorption and incipient oxidation of the Mg(0001) surface

Van der Waals Density Functional for General Geometries

Mg(0001) Surface Oxidation: A Two-Dimensional Oxide Phase

Van der Waals Density Functional for Layered Structures

Van der Waals Interactions of Parallel and Concentric Nanotubes

Theory for structure and bulk modulus determination

The van der Waals Interactions of Concentric Nanotubes

Ultrathin Pd and Pt Films on W(211)

Adsorption of Methanol on Aluminum Oxide: A Density Functional Study

Interaction effects in magnesium oxidation: A lattice-gas simulation

Hydrogen dynamics in magnesium and graphite

2002

Oxidation of Mg(0001): A combined Experimental and Theoretical Study

2002

The van der Waals Interactions of Concentric Nanotubes

Bridging between micro- and macroscales of materials by mesoscopic models

Density-functional bridge between surfaces and interfaces

Nematic liquid-crystal director configuration for general elastic coefficients

Diffusion von Teilchen in turbulenten Oberflächenwellen