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The electronic structure and optical response of rutile, anatase and brookite TiO2.
- M. Landmann, E. Rauls, W. Schmidt
- Physics, Medicine
- Journal of physics. Condensed matter : an…
- 16 May 2012
In this study, we present a combined density functional theory and many-body perturbation theory study on the electronic and optical properties of TiO(2) brookite as well as the tetragonal phases… Expand
Entropy explains metal-insulator transition of the Si(111)-In nanowire array.
Density functional theory calculations are performed to determine the mechanism and origin of the intensively debated (4 x 1)-(8 x 2) phase transition of the Si(111)-In nanowire array. The… Expand
Attracted by long-range electron correlation: adenine on graphite.
The adsorption of adenine on graphite is analyzed from first-principles calculations as a model case for the interaction between organic molecules and chemically inert surfaces. Within… Expand
Lithium niobate X-cut, Y-cut, and Z-cut surfaces from ab initio theory
Density-functional theory calculations of the LiNbO3 21̄1̄0 , 11̄00 , and 0001 surfaces, commonly referred to as X, Y, and Z cuts, are presented. In case of the Z cut, we find a pronounced dependence… Expand
Structure of si(111)-in nanowires determined from the midinfrared optical response.
The anisotropic optical response of Si(111)-(4x1)/(8x2)-In in the midinfrared, where ab initio studies predict significant changes in the band structure between competing models of this important… Expand
LiNbO3 surfaces from a microscopic perspective.
A large number of oxides has been investigated in the last twenty years as possible new materials for various applications ranging from opto-electronics to heterogeneous catalysis. In this context,… Expand
Nanowire-induced optical anisotropy of the Si(111)-In surface
Ab initio calculations of the reflectance anisotropy of Si(111)-In surfaces are presented. A very pronounced optical anisotropy around 2 eV is predicted for the structural model proposed by Bunk et… Expand
Coulombic amino group-metal bonding: adsorption of adenine on Cu110.
The interaction between molecular amino groups and metal surfaces is analyzed from first-principles calculations using the adsorption of adenine on Cu110 as a model case. The amino group nitrogens… Expand
Geometrical and optical benchmarking of copper guanidine–quinoline complexes: Insights from TD‐DFT and many‐body perturbation theory†
- Anton Jesser, M. Rohrmüller, W. Schmidt, Sonja Herres-Pawlis
- Medicine, Chemistry
- J. Comput. Chem.
- 5 January 2014
We report a comprehensive computational benchmarking of the structural and optical properties of a bis(chelate) copper(I) guanidine–quinoline complex. Using various (TD‐)DFT flavors a strong… Expand
Methane adsorption on graphene from first principles including dispersion interaction
article i nfo The methane-graphene interaction is studied using density functional theory complemented with a semiempirical dispersion correction scheme (DFT-D), an ab initio van der Waals density… Expand