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Publications 2001-2010


  • [116] G. Füchsel, T. Klamroth, J.C. Tremblay und P. Saalfrank: Stochastic approach to laser-induced ultrafast dynamics: The desorption of H2/D2 from Ru(0001), PCCP 12, 14082 - 14094 (2010).
  • [115] S. Monturet und Peter Saalfrank: Role of electronic friction during the scattering of vibrationally excited nitric oxide molecules from Au(111), Phys. Rev. B 82, 075404 (2010).
  • [114] J.C. Tremblay, P. Krause, T. Klamroth und P. Saalfrank: The effect of energy and phase relaxation on dynamic polarizability calculations, Phys. Rev. A 81, 063420 (2010).
  • [113] B. Klaumünzer, D. Kröner und P. Saalfrank: (TD-)DFT Calculation of Vibrational and Vibronic Spectra of Riboflavin in Solution, J. Phys. Chem. B 114 (33), 10826 (2010).
  • [112] F. Lüder, M. Nest und P. Saalfrank: Temperature effects for vibrational relaxation of hydrogen adsorbed on Si(100): a stochastic multiconfiguration time-dependent (MCTDH) study, Theor. Chem. Accts. 127, 183-193 (2010).
  • [111] R. Schmidt, S. Hagen, D. Brete, R. Carley, C. Gahl, J. Dokic, P. Saalfrank, S. Hecht, P. Tegeder und M. Weinelt: On the electronic and geometrical structure of the trans- and cis-isomer of tetra-tert-butyl-azobenzene on Au(111), PCCP 12, 4488-4497 (2010).
  • [110] J.C. Tremblay, S. Monturet und P. Saalfrank: Electronic Damping of Adsorbate Vibrations at Metallic Surfaces, Phys. Rev. B 81, 125408 (2010).
  • [109] T. Schwarze, C. Dosche, R. Flehr, T. Klamroth, H.-G. Löhmannsröben, P. Saalfrank, E. Cleve, H.-J. Buschmann und H.-J. Holdt: Combination of a CT modulated PET and an intramolecular excimer formation to quantify PdCl2 by large fluorescence enhancement, Chem. Commun. 46, 2034-2036 (2010).
  • [108] T. Schwarze, W. Mickler, C. Dosche, R. Flehr, T. Klamroth, H.-G. Löhmannsröben, P. Saalfrank und H.-J. Holdt: Systematic, Investigation of a photoinduced electron transfer controlled by internal charge transfer and its consequences on selective PdCl2 coordination, Chem. Eur. J. 16, 1819 (2010).
  • [107] F. Leyssner, S. Hagen, L. Ovari, J. Dokic, P. Saalfrank, M. V. Peters, S. Hecht, T. Klamroth und P. Tegeder: Photoisomerization ability of molecular switches adsorbed on Au(111): Comparison between azobenzene and stilbene derivatives, J. Phys. Chem. C 114, 1231 (2010).
  • [106] R. Marquardt, F. Cuvelier, R.A. Olsen, E.J. Baerends, J.C. Tremblay und P. Saalfrank: A new analytical potential energy surface for the adsorption system CO/Cu(100), J. Chem. Phys. 132, 074108 (2010).
  • [105] M. Nest, T. Klamroth und P. Saalfrank: Ab initio Electron Dynamics with the Multi-Configuration Time-Dependent Hartree-Fock method, Z. Phys. Chem. 224, 569 (2010).


  • [104] S. Klinkusch, P. Saalfrank und T. Klamroth: Laser-induced electron dynamics including photoionization: A heuristic model within time-dependent configuration interaction theory, J. Chem. Phys. 131, 114304 (2009).
  • [103] J.C. Tremblay und P. Saalfrank: Selective subsurface absorption of hydrogen in palladium using laser distillation, J. Chem. Phys. 131, 084716 (2009).
  • [102] C. Nacci, S. Fölsch, K. Zenichowski, J. Dokic, T. Klamroth und P. Saalfrank: Current versus temperature-induced switching in a single-molecule tunnel junction: 1,5 cyclooctadiene on Si(001), Nano Lett. 9, 2996 (2009).
  • [101] J. Dokic, M. Gothe, J. Wirth, M. V. Peters, J. Schwarz, S. Hecht, und P. Saalfrank: Quantum chemical investigation of thermal cis-to-trans isomerization of azobenzene derivatives: substituent effects, solvent effects, and comparison to experimental data, J. Phys. Chem. A 113, 6763 (2009).
  • [100] T. Vazhappilly, T. Klamroth, P. Saalfrank und R. Hernandez: Femtosecond-laser desorption of H2 (D2) from Ru(0001): Quantum and classical approaches, J. Phys. Chem. C 113, 7790 (2009).
  • [99] S. Klinkusch, T. Klamroth und P. Saalfrank: Long-range intermolecular charge transfer induced by laser pulses: An explicitly time-dependent configuration interaction approach, Phys. Chem. Chem. Phys. 11, 3875 (2009).
  • [98] G.K. Paramonov und P. Saalfrank: The time-evolution operator method for non-Markovian density matrix propagations in time-and space representation: Application to association of OH in an environment, Phys. Rev. A 79, 013415-1-9 (2009).
  • [97] J. Götze und P. Saalfrank: Serine in BLUF domains displays spectral importance in computational models, J. Photochem. and Photobiol. B: Biology 94, 87-95 (2009).


  • [96] J.C. Tremblay und P. Saalfrank: Guided locally optimal control of quantum dynamics in dissipative environments. Phys. Rev. A. 78, 063408-1-9 (2008).
  • [95] J.C. Tremblay, T. Klamroth und P. Saalfrank: Time-dependent configuration interaction calculations of laser-driven dynamics in presence of dissipation. J. Chem. Phys. 129, 084302-1-8 (2008).
  • [94] J.C. Tremblay, S. Beyvers und P. Saalfrank: Selective infrared excitation of CO on Cu(100) in many dimensions via optimal control theory. J. Chem. Phys. 128, 194709-1-16 (2008).
  • [93] K. Zenichowski, T. Klamroth und P. Saalfrank: Open-system density matrix description of an STM-driven atomic switch: H on Si(100). Appl. Phys. A. 93, 319-333 (2008).
  • [92] S. Beyvers und P. Saalfrank: A local / global optimal control algorithm for dissipative systems with time-dependent targets: Formulation and application to relaxing adsorbates. J. Chem. Phys. 128, 074104-1-8 (2008).
  • [91] I. Respondek, L. Bressel, P. Saalfrank, H. Kämpf und A. Grohmann: Theoretical and experimental investigation of novel Iron(II)-based spin crossover compounds. Chem. Phys. 347, 514-522 (2008). 
  • [90] P. Saalfrank, T. Vazhappilly, S. Beyvers, G.K. Paramonov und T. Klamroth: Controlling the photodesorption of adspecies from surfaces. Surf. Sci. 602, 3153-3161 (2008).


  • [89] N. Henningsen, I. F. Torrente, K. J. Franke, B. Priewisch, K. Rück-Braun, J. Dokic, T. Klamroth, P. Saalfrank und J. I. Pascual: Inducing the rotation of a single phenyl ring with tunneling electrons. J. Phys. Chem. C 111, 14843-14848 (2007).
  • [88] T. Vazhappilly, S. Beyvers, T. Klamroth, M. Luppi und P. Saalfrank: Vibrationally enhanced associative photodesorption of molecular hydrogen from Ru(0001). Chem. Phys. 338, 299-311 (2007).Article
  • [87] P. Krause, T. Klamroth und P. Saalfrank: Molecular response properties from explicitly time-dependent configuration interaction methods. J. Chem. Phys. 127, 034107-1-10 (2007). 
  • [86] M. Nest, R. Padmanaban und P. Saalfrank: Time-dependent approach to electronically excited states of molecules with the Multi-Configuration Time-Dependent Hartree-Fock method. J. Chem. Phys. 126 214106-1-6 (2007). 
  • [85] Y. Ohtsuki, Y. Teranishi, P. Saalfrank, G. Turinici und H. Rabitz: Monotonically convergent algorithms for solving quantum optimal control problems described by an inhomogeneous integrodifferential equation of motion. Phys. Rev. A 75, 033407-1-5 (2007).
  • [84] K. Zenichowski, M. Gothe und P. Saalfrank: Exciting flavins: Absorption spectra and spin-orbit coupling in light-oxygen-voltage (LOV) domains. J. Photochem. Photobiol. A: Chemistry 190, 290-300 (2007).Article
  • [83] G.K. Paramonov, I. Andrianov und P. Saalfrank: Desorption of hydrogen atoms from a H:Si(100)-2×1 surface with infrared laser pulses. J. Phys. Chem. C 111, 5432-5440 (2007). 
  • [82] Th. Schwarze, H. Müller, C. Dosche, T. Klamroth, W. Mickler, A. Kelling, H.-G. Löhmannsröben, P. Saalfrank und H.-J. Holdt: A new concept for the luminescence detection of open shell transition ions: Receptor-ICT controlled PET. Angew. Chem. Int. Ed. 46, 1671-1674 (2007).
  • [81] G.K. Paramonov, S. Beyvers, I. Andrianov und P. Saalfrank: Mode-selective excitation of hydrogen atoms on a Si surface: Non-Markovian and Markovian treatment of infrared-laser driven dissipative quantum dynamics. Phys. Rev. B 75, 045405-1-12 (2007).
  • [80] P. Tegeder, S. Hagen, F. Leyßner, M.V. Peters, S. Hecht, T. Klamroth, P. Saalfrank und M. Wolf: Electronic structure of the molecular switch tetra-tert-butyl-azobenzene adsorbed on Ag(111). Applied Physics A 88, 465-472 (2007). 
  • [79] D. Kröner, T. Klamroth, M. Nest und P. Saalfrank: Laser-induced charge transfer and photodesorption of Cs @ Cu(111): Quantum dynamical model simulations. Applied Physics A 88, 535-546 (2007).


  • [78] I. Andrianov und P. Saalfrank: Free vibrational relaxation of H adsorbed on a Si(100) surface investigated with the multi-configurational time-dependent Hartree method. Chem. Phys. Lett. 433, 91-96 (2006).
  • [77] R. Martinazzo, M. Nest, P. Saalfrank und G.F. Tantardini: A local coherent-state approximation to system-bath quantum dynamics. J. Chem. Phys. 125, 194102-1-16 (2006). 
  • [76] P. Saalfrank: Quantum dynamical approach to ultrafast molecular desorption from surfaces. Chem. Rev. 106, 4116-4159 (2006). 
  • [75] G. Füchsel, T. Klamroth, J. Dokic und P. Saalfrank: On the electronic structure of neutral and ionic azobenzenes and their possible role as surface-mounted molecular switches. J. Phys. Chem. B 110, 16337-16345 (2006). 
  • [74] S. Beyvers, Y. Ohtsuki und P. Saalfrank: Optimal control in a dissipative system: Vibrational excitation of CO/Cu(111) by IR pulses. J. Chem. Phys. 124, 234706-1-11 (2006). 
  • [73] P. Saalfrank, M. Nest, I. Andrianov, T. Klamroth, D. Kröner und S. Beyvers: Quantum dynamics of laser-induced desorption from metal and semiconductor surfaces, and related phenomena. J. Phys.: Condens. Matter 18, 1425 (2006). 
  • [72] I. Andrianov und P. Saalfrank: Theoretical study of vibration-phonon coupling of H adsorbed on a Si(100) surface. J. Chem. Phys. 124, 034710-1-10 (2006). 


  • [71] T. Klamroth, D. Kröner und P. Saalfrank: Laser-driven coupled electron-nuclear dynamics: Quantum mechanical simulations of molecular photodesorption from metal films. Phys. Rev. B 72, 205407-1-11 (2005). 
  • [70] G. Materzanini, G.F. Tantardini, P.J.D. Lindan und P. Saalfrank: Water Adsorption at Metal Surfaces: A First Principles Study of the p(√3x√3) R30° H2O Bilayer on Ru(0001). Phys. Rev. B 71, 155414-1-17 ( 2005). 
  • [69] P. Krause, T. Klamroth und P. Saalfrank: Time-dependent configuration-interaction calculations of laser-pulse-driven many-electron dynamics: Controlled dipole switching in lithium cyanide. J. Chem. Phys. 123, 074105-1-7 (2005). 
  • [68] I. Andrianov, T. Klamroth, P. Saalfrank, U. Bovensiepen, C. Gahl und M. Wolf: Quantum theoretical study of electron solvation dynamics in ice layers on a Cu(111) surface. J. Chem. Phys. 122, 234710-1-9 (2005). 
  • [67] P. Saalfrank, T. Klamroth, Ch. Huber und P. Krause: Laser-driven electron dynamics at interfaces. Isr. J. Chem. 45, 205-215 (2005). 
  • [66] M. Nest, T. Klamroth und P. Saalfrank: The Multi-Configurational Time-Dependent Hartree-Fock Method for Quantum Chemical Calculations. J. Chem. Phys. 122, 124102-1-7 (2005). 


  • [65] P. Saalfrank: Theory of Photon- and STM-induced Bond Cleavage at Surfaces. Current Opinion on Solid State and Materials Science 8, 334-342 (2004), dx.doi.org/10.1016/j.cossms.2005.02.002.
  • [64] Ch. Neiss und P. Saalfrank: Molecular dynamics simulation of the LOV2 domain from Adiantum Capillus-veneris. J. Chem. Inf. Comput. Sci. 44, 1788 (2004), dx.doi.org/10.1021/ci049883u
  • [63] M. Nest und P. Saalfrank: Enhancement of Femtosecond-laser-induced Molecular Desorption by Thin Metal Films. Phys. Rev. B 69, 235405-1-5 (2004),  dx.doi.org/10.1103/PhysRevB.69.235405
  • [62] A. Kopf und P. Saalfrank: Electron transport through molecules treated by LCAO-MO Green's functions with absorbing boundaries. Chem. Phys. Lett. 386, 17-24 (2004), dx.doi.org/10.1016/j.cplett.2003.12.118
  • [61] A. Thon, M. Merschdorf, W. Pfeiffer, T. Klamroth, P. Saalfrank und D. Diesing: Photon-assisted tunneling versus tunneling of excited electrons in metal-insulator-metal junctions. Appl. Phys. A. 78, 189-199 (2004), dx.doi.org/10.1007/s00339-003-2314-2


  • [60] A. Abe, K. Yamashita und P. Saalfrank: STM- and laser driven atom switch: An open-system density matrix study for H/Si(100). Phys. Rev. B. 67, 235411-1-9 (2003).
  • [59] I. Andrianov und P. Saalfrank: Performance of higher order Monte Carlo wave packet methods for surface science problems: A test for photoinduced desorption. Chem. Phys. Lett. 367, 455-462 (2003).
  • [58] C. Neiss und P. Saalfrank: Ab Initio Quantum Chemical Investigation of the First Steps of the Photocycle of Phototropin: A Model Study. Photochem. Photobiol. 77, 101-109 (2003).
  • [57] C. Neiss, P. Saalfrank, M. Parac und S. Grimme: Quantum chemical calculation of excited states of flavin-related molecules. J. Phys. Chem. A. 107, 140-147 (2003).
  • [56] C. Corriol, G.R. Darling, S. Holloway, I. Andrianov, T. Klamroth und P. Saalfrank: Vibrational Heating in Electron Stimulated Desorption of CO from Transition Metals: A Classical Mechanics Analysis. Surf. Sci. 528, 27-34 (2003).


  • [55] C. Corriol, G.R. Darling, S. Holloway, W. Brenig, I. Andrianov, T. Klamroth und 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):(2×1) surface: A Two-dimensional Model. Chem. Phys. Lett. 350, 191-197 (2001).
  • [52] 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. Phys. Chem. A 105, 2911-2924 (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] M. Nest und P.Saalfrank: Dissipation in Anharmonic Molecular Systems: Beyound the Linear Coupling Limit. Chem. Phys. 268, 65-78 (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).

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