175 citations · 293 across the 10 of their papers we have counts for
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Methanol adsorption on graphene
Elsebeth Schroder
The adsorption energies and orientation of methanol on graphene are determined from first-principles density functional calculations. We employ the well-tested vdW-DF method that s…
Nature and strength of bonding in a crystal of semiconducting nanotubes: van der Waals density functional calculations and analytical results
Jesper Kleis, Elsebeth Schroder, Per Hyldgaard
The dispersive interaction between nanotubes is investigated through ab initio theory calculations and in an analytical approximation. A van der Waals density functional (vdW-DF) […
Adsorption of Methanol on Aluminum Oxide: A Density Functional Study
Oyvind Borck, Elsebeth Schroder
Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules a…
Van der Waals interactions of parallel and concentric nanotubes
Elsebeth Schroder, Per Hyldgaard
For sparse materials like graphitic systems and carbon nanotubes the standard density functional theory (DFT) faces significant problems because it cannot accurately describe the v…
Theory for structure and bulk-modulus determination
Eleni Ziambaras, Elsebeth Schroder
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is…