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List of Publications

Uwe Birkenheuer

(last modification: June 11, 2006)
Years:  2005  2004  2003  2002  2001  2000  1999  1998  1997  1996  1995  1994  1993  1992  1991
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    2005
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  1. U. Birkenheuer, P. Fulde and H. Stoll
    A simplified method for the computation of correlation effects on the band structure of semiconductors
    Theo. Chem. Acc., re-submitted. [    abstract, pdf] -- arXiv:cond-mat/0511626

  2. E. Pahl and U. Birkenheuer
    Frozen Local Hole Approximation
    J. Chem. Phys. 124 (2006) 214101 / 1-8. [abstract, pdf (7.6.2006)] -- arXiv:cond-mat/0512177

  3. C. Buth, U. Birkenheuer, M. Albrecht and P. Fulde
    Ab initio Green's Function Formalism for Band Structures
    Phys. Rev. B 72 (2005) 195107 / 1-18. [abstract, pdf (17.11.2005)] -- arXiv:cond-mat/0409078

  4. U. Birkenheuer and D. Izotov
    Localization of Wannier Functions for Entangled Energy Bands
    Phys. Rev. B 71 (2005) 125116 / 1-8. [abstract, pdf (21.3.2005)] -- arXiv:cond-mat/0409337
    and
    Virt. J. Quantum Inform. 5 (April 2005).

  5. U. Birkenheuer, A. B. Gordienko, V. A. Nasluzov, M. Fuchs-Rohr and N. Rösch
    Model Density Approach to the Kohn-Sham Problem: An Efficient Extension of the Density Fitting Technique
    Int. J. Quantum Chem. 102 (2005) 743-761. [abstract, pdf (12.01.2005)]

    2004
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  6. V. Bezugly and U. Birkenheuer
    Multireference Configuration Interaction Treatment of Excited-State Electron Correlation in Periodic Systems: the Band Structure of trans-Polyacetylene
    Chem. Phys. Lett. 399 (2004) 57-61. [    abstract, pdf (21.11.2004)] -- arXiv:cond-mat/0407382

  7. U. Birkenheuer and D. Izotov
    Projective Wannier-Boys localization (energy band disentanglement) implemented 2004
    in V. R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, N. M. Harrison, K. Doll, B. Civalleri, I. J. Bush, Ph. D'Arco and M. Llunel
    CRYSTAL2003 User's Manual, Universitá di Torino, 2003

  8. C. Willnauer and U. Birkenheuer
    Quantum Chemical ab-initio Calculations of Correlation Effects in Complex Polymers: Poly(para-phenylene)
    J. Chem. Phys. 120 (2004) 11910-11918. [abstract, pdf (22.06.2004)]

    2003
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  9. B. Paulus, K. Ros'ciszewski, H. Stoll, and U. Birkenheuer
    Ab-Initio Incremental Correlation Treatment with Non-Orthogonal Localized Orbitals
    Phys. Chem. Chem. Phys. 5 (2003) 5523-5529. [    abstract, pdf (15.12.2003)]

  10. T. Kerdcharoen, U. Birkenheuer, S. Krüger, A. Woiterski, and N. Rösch
    Implementation of a Quantum Mechanics/Molecular Mechanics Approach in the Parallel Density Functional Program ParaGauss and Applications to Model Copper Thiolate Clusters
    Theo. Chem. Acc. 109 (2003) 285-297. [abstract, pdf (July 2003)]

  11. V. A. Nasluzov, E. A. Ivanova, A. M. Shor, G. N. Vayssilov, U. Birkenheuer, and N. Rösch
    Elastic Polarizable Environment Cluster Embedding Approach for Covalent Oxides and Zeolites Based on a Density Functional Method
    J. Phys. Chem. B 107 (2003) 2228-2241. [abstract, pdf (13.05.03)]

    2002
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  12. M. von Arnim, U. Birkenheuer, D. Izotov and W. Alsheimer
    Cluster-in-Solid Embedding (the CRYSTAL-MOLPRO Interface)
    Max-Planck-Institut für Pysik komplexer Systeme, Dresden, 2002

  13. V. A. Nasluzov, V. V. Rivanenkov, A. M. Shor, K. M. Neyman, U. Birkenheuer, and N. Rösch
    Density Functional Embedded Cluster Calculations on Lewis Acid Centers of the a-Al2O3(0001) Surface: Adsorption of a CO Probe
    Int. J. Quantum Chem. 90 (2002) 386-402. [    abstract, pdf (05.09.02)]

    2001
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  14. T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer, V. A. Nasluzov, U. Birkenheuer, A. Hu, A. V. Matveev, A. M. Shor, M. S. K. Fuchs-Rohr, K. M. Neyman, D. I. Ganyushin, T. Kerdcharoen, A. Woiterski, and N. Rösch
    ParaGauss 2.2 Users' Manual
    Technische Universität München, 2001.

  15. V. A. Nasluzov, V. V. Rivanenkov, A. B. Gordienko, K. N. Neyman, U. Birkenheuer, and N. Rösch
    Cluster Embedding in an Elastic Polarizable Environment: Density Functional Study of Pd Atoms Adsorbed at Oxygen Vacancies of MgO
    J. Chem. Phys. 115 (2001) 8157-8171. [    abstract, pdf (01.11.01)]

  16. U. Birkenheuer and B. Adolph
    LAPW7 (Wave functions on grids)
    in P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka und J. Luitz
    WIEN2k User's Guide, Vienna University of Technology, 2001

  17. H. Koschel, U. Birkenheuer, G. Held, and H.-P. Steinrück
    Correlation Between Chemical Properties and Electronic Structure of Pseudomorphic Cu Monolayers on Ni(111) and Ru(0001)
    Surf. Sci. 477 (2001) 113-125. [abstract, pdf (20.04.01)]

  18. C. Pisani, U. Birkenheuer, S. Casassa, and F. Corà
    EMBED01 Users' Manual
    Univerity of Torino, 2001.

  19. M. García-Hernández, U. Birkenheuer, A. Hu, F. Illas, and N. Rösch
    Theoretical Study of the Adsorption of Urea Related Species on Pt(100) Electrodes
    Surf. Sci. 471 (2001) 151-162. [abstract, pdf (10.01.01)]

    2000
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  20. G. N. Vayssilov, A. Hu, U. Birkenheuer, and N. Rösch
    Dinitrogen as Probe Molecule of Alkali-Exchanged Zeolites - A Density Functional Study
    J. Mol. Catal. A 162 (2000) 135-145. [    abstract, pdf (20.11.00)]

  21. A. Hu, M. Staufer, U. Birkenheuer, V. Igoshine, and N. Rösch
    Analytical Evaluation of Pseudopotential Matrix Elements With Gaussian-Type Solid Harmonics of Arbitrary Angular Momentum
    Int. J. Quantum Chem. 79 (2000) 209-221. [abstract, pdf (05.09.00)]

  22. A. Menzel, K. Swamy, R. Beer, P. Hanesch, E. Bertel, and U. Birkenheuer
    Electronic Structure of a Catalyst Poison: Br/Pt(110)
    Surf. Sci. 454-456 (2000) 88-93. [abstract, pdf (20.05.00)]

  23. M. Stichler, C. Keller, C. Heske, M. Staufer, U. Birkenheuer, N. Rösch, W. Wurth, and D. Menzel
    X-Ray Emission Spectroscopy of NO Adsorbates on Ru(001)
    Surf. Sci. 448 (2000) 164-178. [abstract, pdf (10.03.00)]

  24. M. Staufer, U. Birkenheuer, T. Belling, F. Nörtemann, N. Rösch, W. Widdra, K. L. Kostov, T. Moritz, and D. Menzel
    The Vibrational Structure of Benzene Adsorbed on Si(001)
    J. Chem. Phys. 112 (2000) 2498-2506. [abstract, pdf (01.02.00)]

    1999
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  25. M. Staufer, U. Birkenheuer, T. Belling, F. Nörtemann, N. Rösch, M. Stichler, C. Keller, W. Wurth, D. Menzel, L. G. M. Pettersson, A. Föhlisch, and A. Nilsson
    Interpretation of X-Ray Emission Spectra: NO Adsorbed on Ru(001)
    J. Chem. Phys. 111 (1999) 4704-4713. [    abstract, pdf (08.09.99)]

  26. W. Widdra, T. Moritz, K. L. Kostov, P. König, M. Staufer, and U. Birkenheuer
    Identification of a vibrational Stark shift within an adsorbate layer: NH3 on Ru(001)
    Surf. Sci. 430 (1999) L558-L564. [abstract, pdf (21.06.99)]

  27. T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer, V.A. Nasluzov, U. Birkenheuer, and N. Rösch
    ParaGauss: A Density Functional Approach to Quantum Chemistry on Parallel Computers
    in: F. Keil, M. Mackens, H. Voß, and J. Werther (Eds.)
    Scientific Computing in Chemical Engineering II
    Vol. 1 Springer, Heidelberg, 1999, p. 66-73. [abstract, pdf]

  28. U. Birkenheuer
    Soft Symmetry Selection Rules in Photoemission Spectroscopy: The (1x2) Phase of Hydrogen Adsorbed on Ni(110)
    J. Chem. Phys. 110 (1999) 7449-7456. [abstract, pdf (15.04.99)]

  29. H. Koschel, G. Held, P. Trischberger, W. Widdra, U. Birkenheuer, and H.-P. Steinrück
    Electronic Properties of a Pseudomorphic Cu-Layer on Ni(111)
    Appl. Surf. Sci. 142 (1999) 18-22 [abstract, pdf (1.04.99)]

    1998
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  30. T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer, V. A. Nasluzov, U. Birkenheuer, and N. Rösch
    ParaGauss 1.9 Users' Manual
    Technische Universität München, 1998.

  31. U. Gutdeutsch, U. Birkenheuer, and N. Rösch
    A Strictly Variational Procedure for Cluster Embedding Based on the Extended Subspace Approach
    J. Chem. Phys. 109 (1998) 2056-2064. [    abstract, pdf (08.08.98)]

  32. U. Birkenheuer, U. Gutdeutsch, and N. Rösch
    Geometrical Structure of Benzene Adsorbed on Si(001)
    Surf. Sci. 409 (1998) 213-228. [abstract, pdf (01.07.98)]

  33. U. Birkenheuer, U. Gutdeutsch, N. Rösch, A. Fink, S. Gokhale, D. Menzel, P. Trischberger, and W. Widdra
    Density Functional Investigation of the Geometric and Electronic Structure of Ethylene Adsorbed on Si(001)
    J. Chem. Phys. 108 (1998) 9868-9876. [abstract, pdf (15.06.98)]

  34. W. Widdra, A. Fink, S. Gokhale, P. Trischberger, D. Menzel, U. Birkenheuer, U. Gutdeutsch, and N. Rösch
    One-Dimensional Delocalized Adsorbate Bloch States on a Semiconductor Surface: C2H4/Si(001)-(2x1)
    Phys. Rev. Lett. 80 (1998) 4269-4272. [abstract, pdf (11.05.98)]

  35. S. Gokhale, P. Trischberger, D. Menzel, W. Widdra, H. Dröge, H.-P. Steinrück, U. Birkenheuer, U. Gutdeutsch, and N. Rösch
    Electronic Structure of Benzene Adsorbed on Single-Domain Si(001)-(2x1): A Combined Experimental and Theoretical Study
    J. Chem. Phys. 108 (1998) 5554-5564. [abstract, pdf (01.04.98)]

  36. J. C. Boettger, J. R. Smith, U. Birkenheuer, N. Rösch, S. B. Trickey, J. R. Sabin, and S. P. Apell
    Comment on "Extracting Convergent Surface Formation Energies From Slab Calculations" by V. Fiorentini and M. Methfessel
    J. Phys.: Condens. Matt. 10 (1998) 893-894. [abstract, pdf (02.02.98)]

    1997
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  37. E. Scorza, U. Birkenheuer, and C. Pisani
    The Oxygen Vacancy at the Surface and in Bulk MgO: an Embedded-Cluster Study
    J. Chem. Phys. 107 (1997) 9645-9658. [    abstract, pdf (08.12.97)]

  38. U. Gutdeutsch, U. Birkenheuer, S. Krüger, and N. Rösch
    On Cluster Embedding Schemes Based on Orbital Space Partitioning
    J. Chem. Phys. 106 (1997) 6020-6030. [abstract, pdf (08.04.97)]

  39. U. Birkenheuer, F. Corà, C. Pisani, E. Scorza, and G. Perego
    Embedded-Cluster Study of Core-Level Binding Energies of Magnesium and Alkali Impurities at the Surface of MgO
    Surf. Sci. 373 (1997) 393-408. [abstract, pdf (01.03.97)]

    1996
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  40. N. Rösch, K. M. Neyman, U. Birkenheuer, S. Krüger, and V. A. Nasluzov
    Density Functional Cluster and Slab Model Studies of Catalyis-Relevant Adsorption Phenomena on Metal and Oxide Surfaces
    Kinetics and Catalysis 37 (1996) 651-660. [    abstract, pdf (09/10.96)]
    Kinetika i Katalis 37 (1996) 699-709 (in russian). [pdf]

  41. C. Pisani, U. Birkenheuer, F. Corà, R. Nada, and S. Casassa
    EMBED96 Users' Manual
    Univerity of Torino, 1996.

  42. C. Pisani and U. Birkenheuer
    VI. Unrestricted Hartree-Fock treatment of paramagnetic defects in non-magnetic crystals
    Comp. Phys. Commun. 96 (1996) 152-166. [abstract, pdf (08.96)]

  43. U. Gutdeutsch, E. Bertel, E. Cramer, J. C. Boettger, U. Birkenheuer, and N. Rösch
    On the Adsorption Site of Ethylene on Ni(110). An Experimental and Theoretical Study Involving the Unoccupied Band Structure
    Surf. Sci. 345 (1996) 331-346. [abstract, pdf (20.01.96)]

    1995
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  44. C. Pisani and U. Birkenheuer
    Embedded-Cluster Approach to the Study of Catalytic Reactions in Zeolite Cavities
    Int. J. Quantum Chem., Quantum Chem. Symp. 29 (1995) 221-234. [    abstract]

  45. U. Birkenheuer, J. C. Boettger, and N. Rösch
    A Local Density Functional Investigation of the Clean and the Hydrogen Covered Li(001) Surface
    Surf. Sci. 341 (1995) 103-123. [abstract, pdf (01.11.95)]

  46. J. C. Boettger, U. Birkenheuer, S. Krüger, N. Rösch, and S. B. Trickey
    Theoretical Investigation of Na Adsorption on the Al(111) Surface
    Phys. Rev. B 52 (1995) 2025-2031. [abstract, pdf (15.07.95)]

  47. M. Weinelt, W. Huber, P. Zebisch, H.-P. Steinrück, P. Ulbricht, U. Birkenheuer, J. C. Boettger, and N. Rösch
    The Adsorption of Acetylene on Ni(110): an Experimental and Theoretical Study
    J. Chem. Phys. 102 (1995) 9709-9724. [abstract, pdf (22.06.95)]

    1994
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  48. J. C. Boettger, U. Birkenheuer, N. Rösch, and S. B. Trickey
    Quantum Size Effects in Hexagonal Aluminum Films
    Int. J. Quantum Chem., Quantum Chem. Symp. 28 (1994) 675-686. [    abstract, pdf]

  49. S. Krüger, U. Birkenheuer, and N. Rösch
    Density Functional Approach to Moderately Large Cluster Embedding for Infinite Metal Substrates
    J. Electr. Spectr. Relat. Phenom. 69 (1994) 31-42. [abstract, pdf (30.08.94)]

  50. U. Birkenheuer, J. C. Boettger, and N. Rösch
    Charge Separation and Covalent Bonding in Metal Oxide Surfaces: A Local Density Study on the MgO(001) Surface
    J. Chem. Phys. 100 (1994) 6826-6836. [abstract, pdf (01.05.94)]

    1993
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  51. N. Rösch, K. M. Neyman, and U. Birkenheuer
    Density Functional Investigations of Adsorption at Metal Oxide Surfaces
    in: H.-J. Freund and E. Umbach (Eds.),
    Adsorption on Ordered Surfaces of Ionic Solids and Thin Films
    Springer Series in Surface Sciences, Vol. 33 (Springer, Heidelberg, 1993) p. 206-218. [    abstract, pdf]
    1992
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  52. M. Weinelt, P. Zebisch, W. Huber, M. Pabst, U. Birkenheuer, B. Reichert, N. Rösch, and H.-P. Steinrück
    On the Adsorption of Ethylene on Ni(110)
    in: M. Alnot, J. J. Ehrhardt, C. Launois, B. Mutaftschiev, and M.R. Temphre (Eds.),
    Proc. Symposium on Surface Science
    La Plagne, 1992, p. 276-279.

  53. M. Weinelt, W. Huber, P. Zebisch, H.-P. Steinrück, B. Reichert, U. Birkenheuer, and N. Rösch
    Ethylene on Ni(110). An Experimental and Theoretical Determination of the 2D Bandstructure
    Phys. Rev. B 46 (1992) 1675-1686. [    abstract, pdf (15.07.92)]
    1991
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  54. U. Birkenheuer, N. Rösch, S. B. Trickey, and J. Noffke
    Structural Optimization and d-Band Holes in Cu Monolayers
    Z. Physik B 83 (1991) 267-271. [    abstract, pdf]
Uwe Birkenheuer birken@mpipks-dresden.mpg.de