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A.
Artikel in referierten Zeitschriften:
60.
A. Abe, K. Yamashita and P. Saalfrank:
STM- and laser driven atom switch: An open-system density matrix study
for H/Si(100).
(submitted).
59.
I. Andrianov and P. Saalfrank:
Performance of higher order Monte Carlo wave packet methods for surface
science problems: A test for photoinduced desorption. Chem. Phys. Lett.
(accepted).
58.
C.. Neiss and P. Saalfrank: Ab
Initio Quantum Chemical Investigation of the First Steps of the Photocycle
of Phototropin: A Model Study. Photochem. Photobiol. (accepted).
57.
C. Neiss, P. Saalfrank, M. Parac
and S. Grimme: Quantum chemical calculation of excited states of flavin-related
molecules. J. Phys. Chem.
A. (submitted).
56.
C. Corriol, G.R. Darling, S.
Holloway, I. Andrianov, T. Klamroth and P. Saalfrank: Vibrational Heating
in Electron Stimulated Desorption of CO from Transition Metals: A Classical
Mechanics Analysis. Surf. Sci.
(in press).
55.
C. Corriol, G.R. Darling, S.
Holloway, W. Brenig, I. Andrianov, T. Klamroth and P. Saalfrank: Theory
of electron stimulated desorption and dissociation of CO at transition
metals. J. Chem. Phys. 117,
4489-4498 (2002).
54.
M. Nest und P. Saalfrank: Open-system
Density Matrix Description of Femtosecond Laser Desorption of Electronically
and Vibrationallay Relaxing Adsorbates: Single- and Two-pulse Scenarios.
J. Chem. Phys. 116,
7189-7199 (2002).
53.
I. Andrianov und P. Saalfrank: Vibrational Relaxation Rates for
H on a Si(100):(2x1) surface: A Two-dimensional Model. Chem. Phys. Lett. 350, 191-197
(2002).
52.
M. Nest und P. Saalfrank: Open-system Quantum Dynamics Beyond the
Linear Coupling and Harmonic Limits. Chem. Phys. 268, 65-78 (2001).
51.
T. Klamroth, P. Saalfrank und U. Höfer: Quantum Dynamical Modelling of Energy- and Time-resolved 2-Photon-Photo-Emission
Spectra for Cu(100). Phys. Rev. B. 64, 035420-1-11 (2001).
50.
F. Evers, J. Giraud-Girard, S. Grimme, J. Manz, C. Monte, M. Oppel,
W. Rettig und P. Saalfrank: Absorption and Fluorescence Excitation Spectra
of 9-(N-carbazolyl)-anthracene: Effects of Intramolecular Vibrational
Redistribution and Non-adiabatic Transitions. J. Phys. Chem. A 105, 2911-2924
(2001).
49.
G. Materzanini, P. Saalfrank und P.J.D. Lindan: Quantum Size Effects
for Energies and Charge Distributions in Thin Lead Films. Phys. Rev. B
63, 235405-1-9 (2001).
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).
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, 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.b
W. Huisinga, L. Pesce, R. Kosloff und P. Saalfrank: Faber and Newton
Polynomial Integrators for Open-System Density Matrix Propagation. Preprint No. SC-98-29, Konrad-Zuse-Zentrum
für Informationstechnik Berlin, 1-25 (1998).
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).
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).
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).
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).
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)
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).
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).
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).
5.
P. Saalfrank: A New Self Consistent Approach for the Inclusion
of Madelung Corrections into the Hartree-Fock-Roothaan Method for Solids:
Application to Two- and Three-Dimensional Crystals of Intermediate Ionicity.
J. Phys.: Condensed Matter 3, 2621-2638 (1991).
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).
3b.
J. Ladik und P. Saalfrank: Theoretical Considerations on High Tc
Superconductivity. in "Meeting of the World Association for Hungarian
Scientists living in Hungary and abroad", 55-61 (1989).
3.
J. Ladik, P. Saalfrank und R.F. Wood: Theoretical Considerations
on High Tc Superconductivity. Int. J. Quant. Chem.
QBS 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).
B. Sonstige:
2. P. Saalfrank: Oberflächen und Katalyse. Trendbericht
Theoretische Chemie 1998. Nachr. Chem. Tech. Lab. 47, 193-195 (1999).
1. P. Saalfrank: Buchbesprechung zu: Die chemische
Bindung. Zweite, ergänzte und aktualisierte Auflage, Band 2 von: W. Kutzelnigg,
Einführung in die Theoretische Chemie (Verlag Chemie, Weinheim, 1994).
Ber. Bunsges. Phys. Chem. 8/94 (1994).
