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Publications 1989-2000

2000

  • [48] M. Nest und P. Saalfrank: Open-system Quantum Dynamics: Non-linear Dissipation and the Mapped Fourier Method. J. Chem. Phys. 113, 8753-8761 (2000).
  • [47] P. Saalfrank, G. Boendgen, C. Corriol und T. Nakajima: Indirect and Direct DIET and DIMET from Metal and Semiconductor Surfaces: What can we Learn from `Toy Models'? J. Chem. Soc., Faraday Trans. 117, 65-83 (2000).
  • [46] P. Saalfrank: Quantum Dynamics of Laser- and Field-induced Desorption of Molecules from Metal Surfaces. Int. J. Quant. Chem. 80, 210-219 (2000).
  • [45] P. Saalfrank: Quantum Theory of Adsorbate Manipulation with Electromagnetic Fields. J. Chem. Phys. 113, 3780-3791 (2000).
  • [44] T. Klamroth und P. Saalfrank: Atom-Phonon Coupling during the Adsorption and Absorption of Hydrogen at Cu(100): A Critical Test for Time-dependent Wave Packet Methods. J. Chem. Phys. 112, 10571-10581 (2000).
  • [43] P. Saalfrank, G. Boendgen, K. Finger und L. Pesce: Photodesorption of NO from a Metal Surface: Quantum Dynamical Implications of a Two-Mode Model. Chem. Phys. 251, 51-69 (2000).

1999

  • [42] H. Guo, P. Saalfrank und T. Seideman: Theory of Photoinduced Reactions of Admolecules. Prog. Surf. Science 62, 239-303 (1999).
  • [41] M. Nest, U. Kleinekathoefer, M. Schreiber und P. Saalfrank: The Mapped Fourier Method for Scattering Problems. Chem. Phys. Lett. 313, 665-669 (1999).
  • [40] L.Bartels, M. Wolf, T. Klamroth, P. Saalfrank, G. Meyer und K.-H. Rieder: Atomic Scale Chemistry:Desorption of Ammonia from Cu(111) Induced by Tunneling Electrons. Chem. Phys. Lett. 313, 544-552 (1999).
  • [39] W. Huisinga, L. Pesce, R. Kosloff und P. Saalfrank: Faber and Newton Polynomial Integrators for Open-System Density Matrix Propagation. J. Chem. Phys. 110, 5538-5547 (1999).
  • [38] G.K. Paramonov und P. Saalfrank: A New Pump & Dump Strategy to Control Chemical Reactivity at Surfaces: Application to Photoisomerization of Adsorbates. Chem. Phys. Lett. 301, 509-516 (1999).
  • [37] G.K. Paramonov und P. Saalfrank: Infrared-Laser Driven Vibrational Excitation of Relaxing Adsorbates: Quantum Dynamical Aspects. J. Chem. Phys. 110, 6500-6510 (1999).

1998

  • [36] G. Boendgen und P. Saalfrank: On the Dynamics of STM-Induced Hydrogen Abstraction from a Silicon Surface: A Theoretical Study. J. Phys. Chem. B 102, 8029-8035 (1998).
  • [35] L. Pesce, Th. Gerdts, U. Manthe und P. Saalfrank: Variational Wave Packet Method for Dissipative Photodesorption Problems. Chem. Phys. Lett. 288, 383-390 (1998).
  • [34] T. Klamroth und P. Saalfrank: A Tight-Binding Green's Function Approach to Adsorbate Electronic Ground and Excited States and Their Lifetimes. Surf. Sci. 410, 21-38 (1998).
  • [33] M. Dohle, P. Saalfrank und T. Uzer: The Dissociation of Diatomic Molecules on Vibrating Surfaces: A Semiclassical Generalized Langevin Approach. J. Chem. Phys. 108, 4226-4236 (1998).
  • [32] L. Pesce und P. Saalfrank: The Coupled Channel Density Matrix Method for Open Quantum Systems: Formulation, and Application to the Vibrational Relaxation of Molecules Scattering from Non-Rigid Surfaces. J. Chem. Phys. 108, 3045-3056 (1998).
  • [31] M. Dohle, P. Saalfrank und T. Uzer: The Dissociative Sticking of Diatomics at Non-Rigid Surfaces: Quantal and Semiclassical Surface Oscillator Models in Comparison. Surface Sci. 409, 37-45 (1998).

1997

  • [30] P. Saalfrank: Open-System Quantum Dynamics for Laser-Induced DIET and DIMET. Surface Sci. 390, 1-10 (1997).
  • [29]K. Finger und P. Saalfrank: Vibrationally Excited Products after Photodesorption of NO from Pt(111): A Two-Mode Open-System Density Matrix Approach. Chem. Phys. Lett. 268, 291-299 (1997).
  • [28]  R. de Vivie-Riedle, J. Gaus, V. Bonacic-Koutecky, J. Manz, B. Reischl-Lenz und P. Saalfrank: Theoretical Study of the Absorption Spectrum of the Pseudorotating Na3(B). Chem. Phys. 223, 1-14 (1997).
  • [27] P. Saalfrank und G.K. Paramonov: Controlled Surface Photochemistry: Bond- and Isotope-Selective Photodesorption of Neutrals by Adsorbate Vibrational Excitation with Infrared Pulses. J. Chem. Phys. 107, 10723-10735 (1997).
  • [26] L. Pesce und P. Saalfrank: “Free” Nuclear Density Propagation in Two Dimensions: The Coupled Channel Density Matrix Method and its Application to Molecule- Surface Scattering. Chem. Phys. 219, 43-54 (1997).
  • [25] J. Manz, P. Saalfrank und B. Schmidt: Quantum Dynamical Aspects of Rotationally and Vibrationally Mediated Photochemistry in Matrices and at Surfaces: HCl/DCl in Ar, and NH3/ND3 at Cu(111). J. Chem. Soc. Faraday Trans. 93, 957-967 (1997).
  • [24] K.-H. Bornscheuer, W. Nessler, M. Binetti, E. Hasselbrink und P. Saalfrank: Isotope and Quantum Effects in Vibrational State Distributions of Photodesorbed Ammonia. Phys. Rev. Lett. 78, 1174-1177 (1997).
  • [23] M. Dohle und P. Saalfrank: Surface Oscillator Models for the Dissociative Sticking of H2 and Isotopomers on Metals. Surface Sci. 373, 95-108 (1997).

1996

  • [22] P. Saalfrank und R. Kosloff: Bond Breaking in a Dissipative Environment: Indirectly and Directly Induced Photodesorption of Neutrals from Metals. J. Chem. Phys. 105, 2441-2455 (1996).
  • [21] P. Saalfrank: Stochastic Wave Packet vs. Direct Density Matrix Solution of Liouville- von Neumann Equations for Photodesorption Problems. Chem. Phys. 211, 265-276 (1996).
  • [20] E. Hasselbrink, M. Wolf, S. Holloway und P. Saalfrank: Classical and Quantum-Mechanical Modeling of the Stimulated Desorption of Ammonia from Cu(111). Surface Sci. 363, 179-184 (1996).
  • [19] K. Finger, C. Daniel, P. Saalfrank und B. Schmidt: Nonadiabatic Effects in the Photodissociation and Electronic Spectroscopy of HMn(CO)3(dab): Quantum Wave Packet Dynamics Based on Ab Initio Potentials. J. Phys. Chem. 100, 3368-3376 (1996).
  • [18] Ch. Scheurer und P. Saalfrank: Hydrogen Transfer in Vibrationally Relaxing Benzoic Acid Dimers: Time-Dependent Density Matrix Dynamics and Infrared Spectra. J. Chem. Phys. 104, 2869-2882 (1996).
  • [17] C. Daniel, R. de Vivie-Riedle, M.C. Heitz, J. Manz und P. Saalfrank: From Laser Control of Vibrationally Mediated Photodissociation to Photodesorption: Model Simulations of Breaking Metal-Ligand Bonds in Organometallic Molecules, Clusters, and Adsorbates at Surfaces. Int. J. Quant. Chem. 57, 595-609 (1996).

1995

  • [16] P. Saalfrank und T. Klamroth: Quantum Theory of Photodesorption of Neutrals from Metals: Ab Initio Calculations and Active Control. Ber. Bunsenges. Phys. Chem. 99, 1347-1352 (1995).
  • [15] P. Saalfrank, S. Holloway und G.R. Darling: Theory of Laser-Induced Desorption of Ammonia from Cu(111): State-Resolved Dynamics, Isotope Effects, and Selective SurfacePhotochemistry. J. Chem. Phys. 103, 6720-6734 (1995).
  • [14] Ch. Scheurer und P. Saalfrank: Density Matrix Model for Hydrogen Transfer in the Benzoic Acid Dimer. Chem. Phys. Lett. 245, 201-208 (1995).
  • [13] P. Saalfrank: Photodesorption of Neutrals from Metal Surfaces: A Wave Packet Study. Chem. Phys. 193, 119-139 (1995).

1994

  • [12] P. Saalfrank, R. Baer und R. Kosloff: Density Matrix Description of Laser-Induced, Hot Electron Mediated Photodesorption of NO from Pt(111). Chem. Phys. Lett. 230, 463-472 (1994).
  • [11]  P. Saalfrank und W.H. Miller: Quantum-Mechanical Rates for Gas-Surface Processes. Surface Sci. 303, 206-230 (1994).

1993

  •  [10] P. Saalfrank und W.H. Miller: Time-Independent Quantum Dynamics of Diatom-Surface Scattering. J. Chem. Phys. 98, 9040-9052 (1993).
  • [9] P. Saalfrank und J. Ladik: Hartree-Fock Energy Bands of YBa2Cu3O7. Physica C 204, 279-287 (1993).

1992

  • [8] P. Saalfrank: Quantum Size Effects in Thin Lead Films. Surface Sci. 274, 449-456 (1992).
  • [7]  P. Saalfrank, W. Rümler, H.-U. Hummel und J. Ladik: Total Energies and Gap Engineering in Alternating Layer and Intralayer Substituted Boron-Nitrogen-Carbon Compounds. Synth. Metals 52 , 1-19 (1992).
  • [6] P. Saalfrank, J. Ladik, R.F. Wood, M.-A. Abdel-Raouf und C.-M. Liegener: Ab initio Cluster and Band Structure Calculations on Systems Modeling La2CuO4: Effects of Interplane Charge Transfer, Madelung Potentials, Doping and Correlation. Physica C 196, 340-356 (1992).

1991

  • [5] P. Saalfrank: A New Self Consistent Approach for the Inclusion of Madelung Corrections into the Hartree-Fock-Roothaan Method for Solids: Applicatiosupn to Two- and Three-Dimensional Crystals of Intermediate Ionicity. J. Phys.: Condensed Matter 3, 2621-2638 (1991).

1990

  • [4] P. Saalfrank, M.A. Abdel-Raouf, J. Ladik und R.F. Wood: Electronic Structure of Undoped and Doped La2CuO4: A Hartree-Fock Cluster Study. Phys. Rev. B 41, 8824-8832 (1990).

1989

  • [3] J. Ladik, P. Saalfrank und R.F. Wood: Theoretical Considerations on High Tc Superconductivity. Int. J. Quant. Chem.  23, 621-630 (1989).
  • [2] P. Saalfrank, P. Otto und J. Ladik: Studies on the Electronic Structure of Trigonal Selenium und Tellurium Using the Effective Core Potential Approximation. Chem. Phys. Lett. 153, 451-457 (1989).
  • [1] P. Saalfrank, P. Otto und J. Ladik: Ab initio Hartree-Fock Band Structures of Different Lead Surfaces Using Effective Core Potentials. Solid State Comm. 69, 99-102 (1989).

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