Search Results - "Birkenheuer, U."

Spin-state transition and spin-polaron physics in cobalt oxide perovskites: ab initio approach based on quantum chemical methods by Hozoi, L, Birkenheuer, U, Stoll, H, Fulde, P

Get full text

Structure, energetics and thermodynamics of copper–vacancy clusters in bcc-Fe: An atomistic study by Al-Motasem, A.T., Posselt, M., Bergner, F., Birkenheuer, U.

“…A combination of on-lattice simulated annealing based on Metropolis Monte Carlo simulations and off-lattice relaxation by Molecular Dynamics is applied in…”
Get full text

Localization of Wannier functions for entangled energy bands by BIRKENHEUER, U, IZOTOV, D

Get full text

Geometrical structure of benzene absorbed on Si(001) by Birkenheuer, U, Gutdeutsch, U, Rösch, N

“…Although many details are known from experiments about the adsorption of benzene on Si(001), no definite structural proposal has so far been derived. Thus,…”
Get full text

Implementation of a quantum mechanics/molecular mechanics approach in the parallel density functional program ParaGauss and applications to model copper thiolate clusters by Kerdcharoen, T., Birkenheuer, U., Kr ger, S., Woiterski, A., R sch, N.

Get full text

Unrestricted Hartree-Fock treatment of paramagnetic defect centers in non-magnetic crystals VI by Pisani, C., Birkenheuer, U.

“…This paper, the sixth in a series devoted to the presentation of the program EMBED, illustrates the generalization of the perturbed-cluster equations to the…”
Get full text

Electronic structure of a catalyst poison: Br/Pt(110) by Menzel, A., Swamy, K., Beer, R., Hanesch, P., Bertel, E., Birkenheuer, U.

“…The system Br/Pt(110) is studied by scanning tunneling microscopy, low energy electron diffraction, angle resolved photoemission and self-consistent ab initio…”
Get full text

Correlation between chemical properties and electronic structure of pseudomorphic Cu monolayers on Ni(1 1 1) and Ru(0 0 0 1) by Koschel, H., Birkenheuer, U., Held, G., Steinrück, H.-P.

“…The adsorption of CO and benzene on pseudomorphic Cu monolayers on Ni(1 1 1) and Ru(0 0 0 1) shows pronounced differences: For Cu/Ni(1 1 1) a behavior very…”
Get full text

X-ray emission spectroscopy of NO adsorbates on Ru(001) by Stichler, M, Keller, C, Heske, C, Staufer, M, Birkenheuer, U, Rösch, N, Wurth, W, Menzel, D

“…We report X-ray emission spectra (XES) of the NO adsorbate species on the close-packed Ru(001) surface, and discuss the basis of their interpretation. On this…”
Get full text

Electronic properties of a pseudomorphic Cu-layer on Ni(111) by Koschel, H, Held, G, Trischberger, P, Widdra, W, Birkenheuer, U, Steinrück, H.-P

“…The band structure of a monolayer Cu on Ni(111) was studied both by angle resolved UV photoemission spectroscopy (ARUPS) and density functional (DF)…”
Get full text

Identification of a vibrational Stark shift within an adsorbate layer : NH3 on Ru(001) by WIDDRA, W, MORITZ, T, KOSTOV, K. L, KÖNIG, P, STAUFER, M, BIRKENHEUER, U

Get full text

Embedded-cluster study of core-level binding energies of magnesium and alkali impurities at the surface of MgO by Birkenheuer, U., Corà, F., Pisani, C., Scorza, E., Perego, G.

“…We present the results of a theoretical study concerning the shifts in the binding energy of core electrons at the (001) surface of magnesium oxide. The core…”
Get full text

A local density functional investigation of the clean and the hydrogen covered Li(001) surface by Birkenheuer, U., Boettger, J.C., Rösch, N.

“…A detailed density functional theory study on periodic slab models of the clean and the hydrogen covered Li(001) surface is presented to corroborate recent…”
Get full text

Multireference configuration interaction treatment of excited-state electron correlation in periodic systems: the band structure of trans-polyacetylene by Bezugly, Viktor, Birkenheuer, Uwe

“…A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids…”
Get full text

On the adsorption site of ethylene at the Ni(110) surface: a combined experimental and theoretical study involving the unoccupied band structure by Gutdeutsch, U., Birkenheuer, U., Bertel, E., Cramer, J., Boettger, J.C., Rösch, N.

“…The adsorption of ethylene on Ni(110) was investigated by angle resolved inverse photoemission (ARIPE) spectroscopy as well as by detailed density functional…”
Get full text

Ab initio Green's function formalism for band structures by BUTH, Christian, BIRKENHEUER, Uwe, ALBRECHT, Martin, FULDE, Peter

Get full text

A Simplified Method for the Computation of Correlation Effects on the Band Structure of Semiconductors by Birkenheuer, U., Fulde, P., Stoll, H.

Get full text

Elastic Polarizable Environment Cluster Embedding Approach for Covalent Oxides and Zeolites Based on a Density Functional Method by Nasluzov, Vladimir A, Ivanova, Elena A, Shor, Alexei M, Vayssilov, Georgi N, Birkenheuer, Uwe, Rösch, Notker

“…We present a new quantum mechanics/molecular mechanics (QM/MM) embedding approach for systems with directional polar covalent bonds. This “covalent elastic…”
Get full text

Structural optimization and d-band holes in Cu monolayers by BIRKENHEUER, U, ROÊSCH, N, TRICKEY, S. B, NOFFKE, J

Get full text

Model density approach to the Kohn-Sham problem: Efficient extension of the density fitting technique by Birkenheuer, Uwe, Gordienko, Aleksei B., Nasluzov, Vladimir A., Fuchs-Rohr, Monika K., Rösch, Notker

“…We present a novel procedure for treating the exchange‐correlation contributions in the Kohn–Sham procedure. The approach proposed is fully variational and…”
Get full text