1969-1979   1980-1985   1986-1989   1990-1995   1996-1999   2000-2005   2006-2009   2010-2015   SFB 450 


  1. P. Saalfrank, G. Böndgen, K. Finger and L. Pesce: Photodesorption of NO from a Metal Surface: Quantum Dynamics Implications of a Two-Mode Model, Chem. Phys 251, 51-69 (2000)

  2. I. Andrianov, V. Bonačić-Koutecký, M. Hartmann, J. Manz, J. Pittner and K. Sundermann: Ab Initio Three-Dimensional Quantum Dynamics of Ag3 Clusters in the NeNePo Process, Chem. Phys. Letters 318, 256-262 (2000)

  3. O. Brackhagen, H. Busse, J. Giraud-Girard, J. Manz and M. Oppel: Fluorescence Lifetimes of 9-(N-carbazolyl)-Anthracene: Effects of Intramolecular Vibrational Redistribution and Electronic Transitions in Coupled Bright and Dark States, J. Chem. Phys. 112, 8819-8829 (2000)

  4. R. B. Gerber, M. V. Korolkov, J. Manz, M. Y. Niv and B. Schmidt: A Reflection Principle for the Control of Molecular Photodissociation in Solids: Model Simulation for F2 in Ar, Chem. Phys. Letters 327, 76-84 (2000)

  5. J. Manz, H. Naundorf, K. Yamashita and Y. Zhao: Quantum Model Simulation of Complete S0 → S1 Population Transfer by Means of Intense Laser Pulses with Opposite Chirp, J. Chem. Phys. 113, 8969-8980 (2000)

  6. L. González, K. Hoki, D. Kröner, A. S. Leal, J. Manz and Y. Ohtsuki: Selective Preparation of Enantiomers by Laser Pulses: From Optimal Control to Specific Pump and Dump Transitions, J. Chem. Phys 113, 11134-11142 (2000)

  7. a) Y. Fujimura, L. González, K. Hoki, D. Kröner, J. Manz and Y. Ohtsuki: From a Racemate to a Pure Enantiomer by Laser Pulses: Quantum Model Simulations for H2POSH, Angew. Chem. Intern. Ed. 39, 4586-4588 (2000)

  8. b) Y. Fujimura, L. González, K. Hoki, D. Kröner, J. Manz and Y. Ohtsuki: Zur Laserpuls-Präparation reiner Enantiomere aus einem Racemat: Quantenmechanische Modellsimulation für H2POSH, Angew. Chem. 112, 4785-4788 (2000)

  9. M. V. Korolkov and K.-M. Weitzel: The Predissociation Dynamics of Vibrational Eigenstates in the A2σ+ State of HBr+ Ions: Numerical Solution of Coupled Time-Dependent Schrödinger Equations, Chem. Phys. 252, 209-219 (2000)

  10. O. Kühn, M. R. D. Hachey, M. M. Rohmer and C. Daniel: A CASSCF/CASPT2 Study of the Low-Lying Excited States of Mn2(CO)10, Chem. Phys.Letters 322, 199-206 (2000)

  11. N. Došlić and O. Kühn: Monitoring Laser Driven Hydrogen Atom Motion by Transient Infrared Spectroscopy, Chem. Phys. 255, 247-257 (2000)

  12. O. Kühn, Y. Zhao, F. Shuang and Y.-J. Yan: Generalized Quantum Fokker-Planck Theory and ist Application to Laser Driven Intramolecular Hydrogen Transfer Reactions in Condensed Phases, J. Chem. Phys. 112, 6104-6122 (2000)

  13. M. Oppel and G. K. Paramonov: Infrared Laser Pulse Control of Bond and State Selective Excitation, Dissociation and Space Quantization: Application to a Three-Dimensional Model of HONO2 in the Ground Electronic State, Appl. Phys. B. 71, 319-329 (2000)

  14. A. Orel, Y. Zhao and O. Kühn: Laser Driven Ground State Photodissociation of HCO(CO)4: An ab initio Quantum Molecular Dynamics Approach, J. Chem. Phys. 112, 94-100 (2000)

  15. T. Renger, V. May, V. Sundström and O. Kühn: Anharmonic Oscillator Approach to the Exciton-Exciton Annihilation Dynamics in Molecular Aggregates, J. Chin. Chem. Soc. 47, 807-819 (2000)

  16. M. V. Korolkov, K.-M. Weitzel and S. D. Peyerimhoff: The Spin-Orbit Induced Predissociation Dynamics of HCl+ and HBr+ Ions: Temporal and Spectral Representation, Intern. J. Mass Spectr. 201, 109-120 (2000)

  17. F. Fernández-Morata, M. Alcami, L. González and M. Yáñez: Thermochemistry of the Reactions F+(3P, 1D) + PH3 in the Gas Phase, J. Phys. Chem. 104, 8075-8080 (2000)

  18. S. Wilsey, L. González, M. A. Robb and K. N. Houk: Ground- and Excited-State Surfaces for the [2+2]-Photocycloaddition of α, β-Enones to Alkenes, J. Am. Chem. Soc. 122, 5866-5876 (2000)

  19. Y. Zhao and O. Kühn: Competitive Local Laser Control of the Photodissociation Reaction HCo(CO)4 --> HCo(CO)3 + CO in the Electronic States of Mn2(CO)10, J. Phys. Chem. A. 104, 4882-4888 (2000)

  20. C. G. Eisenhardt, M. Oppel and H. Baumgärtel: Excited State Photoelectron Spectrosopy on Molecular Aggregates Containing Aromatic Molecules, J.Electron. Spectr. 108, 141-151 (2000)

  21. P. A. Günther, M. Oppel and H. Baumgärtel: Chemical Reactions in Ionic Molecular Aggregates. An Ab Initio and R2PI-Study of the Halogenebenzene/Ammonia System), Z. Physikal. Chemie 214, 1569-1595 (2000)

  22. P. Saalfrank, G. Böndgen, C. Corriol and T. Nakajima: Direct and Indirect DIET and DIMET from Semiconductor and Metal Surfaces: What Can We Learn from "Toy Models"?, Faraday Disc. 117, 65-83 (2000)

  23. Y. Fujimura, L. González, K. Hoki, J. Manz, Y. Ohtsuki and H. Umeda: Quantum Control of Isomerization and Enantiomer Preparation, in "Advances in Multi-Photon Processes and Spectroscopy, Quantum Control of Molecular Reaction Dynamics", Vol.: 14, 30-46, eds.: R. J. Gordon and Y. Fujimura (World Scientific, Singapore, 2001)

  24. M. V. Vener, O. Kühn and J. Sauer: The Infrared Spectrum of the O-H-O Fragment of H5O2+. Ab Initio Classical Molecular Dynamics and 4D Quantum MechanicalCalculations", J. Chem. Phys. 114, 240-249 (2001)

  25. M. V. Korolkov and K.-M. Weitzel: The Spin-Orbit Induced Predissociation Dynamics of HCl+ Ions: 'Rotational Islands of Stability, Phys. Rev. Letters 336, 303-310 (2001)

  26. A. S. Léal, D. Kröner and L. González: Isotopic Effects on the Control of Molecular Handedness of H2POSH by Ultrashort Laser Pulses, Eur. Phys. J. D. 14, 185-190 (2001)

  27. G. K. Paramonov, H. Naundorf and O. Kühn: Ultrafast Multidimensional Dynamics of Strong Hydrogen Bonds. A Cartesian Reaction Surface Approach, Eur. Phys. J. D. 14, 205-215 (2001)

  28. G. Chaban, R. B. Gerber, M. V. Korolkov, J. Manz, M. Y. Niv and B. Schmidt: Photodissociation Dynamics of Molecular Fluorine in an Argon Matrix Induced by Ultrashort Laser Pulses, in Festschrift W. H. Miller, J. Phys. Chem. A. 105, 2770-2782 (2001)

  29. F. Evers, J. Giraud-Girard, S. Grimme, J. Manz, C. Monte, M. Oppel, W. Rettig, P. Saalfrank and P. Zimmermann: Absorption and Fluorescence Excitation Spectra of 9-(N-Carbazolyl)-Anthracene: Effects of Intramolecular Vibrational Redistribution and Diabatic Transitions Involving Electron Transfer, in Festschrift W. H. Miller, J. Phys. Chem. A. 105, 2911-2924 (2001)

  30. K. Hoki, D. Kröner and J. Manz: Selective Preparation of Enantiomers from a Racemate by Laser Pulses: Model Simulation for Oriented Atropisomers with Coupled Rotations and Torsions, Chem. Phys. 267, 59-79 (2001)

  31. C. Daniel, J. Full, L. González, C. Kaposta, M. Krenz, C. Lupulescu, J. Manz, S. Minemoto, M. Oppel, P. Rosendo-Francisco, Š. Vajda and L. Wöste: Analysis and control of laser induced fragmentation processes in CpMn (CO)3, Chem. Phys. 267, 247-260 (2001)

  32. N. Došlić, Y. Fujimura, L. González, K. Hoki, D. Kröner, O. Kühn, J. Manz and Y. Ohtsuki: Quantum Control of Ultrafast Laser-Driven Isomerization Reactions: Proton Transfer and Selective Preparation of Enantiomers, in "Femtochemistry", 189-198, eds.: F. C. D. Schryver, S. D. Feyter and G. Schweitzer (Wiley-VCH, Weinheim, 2001)

  33. T. Renger, V. May and O. Kühn: Ultrafast Excitation Energy Transfer Dynamics in Photosynthetic Pigment-Protein Complexes, Phys. Rep. 343, 137-254 (2001)

  34. J. Full, L. González and C. Daniel: A CASSCF/CASPT2 and TD-DFT Study of the Low- Lying Excited States of h5-CpMn(CO)3, J. Phys. Chem. A. 105, 184-189 (2001)

  35. O. Mó, M. Yáñez, L. González and J. Elguero: Spontaneous Self-ionization in the Gas-Phase. A Theoretical Prediction, Chem. Phys. Chem. 7, 465-467 (2001)

  36. L. González, D. Kröner and I. R. Solá: Separation of Enantiomers by UV Laser Pulses in H2POSH: π-Pulses vs. Adiabatic Transitions, J. Chem. Phys. 115, 2519-2529 (2001)

  37. M. V. Vener, O. Kühn and J. M. Bowman: Vibrational spectrum of the formic acid dimer in the OH stretch region. A model 3D study, Chem. Phys. Letters 349, 562-570 (2001)

  38. T. Rozgonyi, T. Feurer and L. González: A MS-CASPT2 study of the Low-Lying Electronic Excited States of CH2BrCl, Chem. Phys. Letters 350, 155-164 (2001)

  39. O. Kühn, V. Sundström and T. Pullerits: Fluorescence depoalriaztion Dynamics in the B850 Complex of Purple Bacteria, Chem. Phys. 275, 15-30 (2002)

  40. H. Naundorf, G. A. Worth, H. D. Meyer and O. Kühn: Multiconfiguration Time-Dependent Hartree Dynamics in an ab initio Reaction Surface: Ultrafast Laser-Driven Proton Motion in Phthalic Acid Monomethylester, J. Phys. Chem. A. 106, 719-724 (2002)

  41. K. Hoki, L. González and Y. Fujimura: Control of Molecular Handedness Using Pump-Pump Laser Pulses, Chem. Phys. 116 (6), 2433-2438 (2002)

  42. K. Hoki, L. González and Y. Fujimura: Quantum control of molecular handedness in a randomly oriented racemic mixture using three polarization components of electric fields, J. Chem. Phys. 116 (20), 8799-8802 (2002)

  43. H. Naundorf and O. Kühn: Ultrafast Laser Driven Hydrogen Bond Dynamics, in "Femtochemistry and Femtobiology: Ultrafast Dynamics in Molecular Science", 438-448, eds.: A. Douhal and J. Santamaria (World Scientific, Singapore, 2002)

  44. N. Lascoux, M. Rasmusson, R. Lindh, A. N. Tarnovsky, M. Kadi, O. Kühn, V. Sundström and E. Akesson: Photodissociation of Halobenzenes in Solution , in "Femtochemistry and Femtobiology: Ultrafast Dynamics im Molecular Science", 307-313, eds.: A. Douhal and J. Santamaria (World Scientific Co. Pte. Ltd., Singapore, 2002)

  45. J. Manz, B. Proppe and B. Schmidt: Time-resolved Dual Fluorescence of 1-Phenyl-pyrrole in Acetonitrile: Molecular Dynamics Simulations of Solvent Response to Twisted Intramolecular Charge Transfer, Phys. Chem. Chem. Phys. 4, 1876-1881 (2002)

  46. K. Hoki, D. Kröner and J. Manz: From an Oriented Racemate via Torsionally or Electronically Excited States to Pure Enantiomers: Design of Pump-Dump Laser Pulses, in "Femtochemistry and Femtobiology: Ultrafast Dynamics in Molecular Science", 337-354, eds.: A. Douhal and J. Santamaria (World Scientific Publ. Co. Pte. Ltd., Singapore, 2002)

  47. A. Hofmann, S. J. Clark, M. Oppel and I. Hahndorf: Hahndorf, Hydrogen Absorption on the Tetragonal ZrO2(101) Surface: A Theoretical Study of an Important Catalytic Reactant, Phys. Chem. Chem. Phys. 4, 3500-3508 (2002)

  48. R. Xu, Y. J. Yan and O. Kühn: Quantum Chemical Construction of a Reduced Reaction Hamiltonian and T1-relaxation and Pure T2-dephasing Rates for the Proton Transfer in 3-chlorotropolone, Eur. Phys. J. D. 19, 293-305 (2002)

  49. M. Bargheer, R. B. Gerber, M. V. Korolkov, O. Kühn, J. Manz, M. Schröder and N. Schwentner: Subpicosecond Spin-flip Induced by the Photodissociation Dynamics of ClF in an Ar Matrix, Phys. Chem. Chem. Phys. 4, 5554-5562 (2002)

  50. M. Michel, M. V. Korolkov and K.-M. Weitzel: A New Route of the Dissociation Energy of Ionic and Neutral HCl Via Lineshape Analysis of Single Rotational Transitions, Phys. Chem. Chem. Phys. 4, 4083-4086 (2002)

  51. T. Rozgonyi and L. González: Photochemistry of CH2BrCl: An ab Initio and Dynamical Study, J. Phys. Chem. A. 106, 11150-11161 (2002)

  52. O. Kühn: Dissipative Laser-driven Hydrogen Bond Dynamics in Deuterated o-Phthalic Acid Monomethylester, J. Phys. Chem. A. 106, 7671 (2002)

  53. C. Daniel, J. Full, L. González, C. Lupulescu, J. Manz, A. Merli, Š. Vajda and L. Wöste: Deciphering the Reaction Dynamics Underlying Optimal Control Laser Fields, Science 299, 536-539 (2003)

  54. J. Full, C. Daniel and L. González: Ultrafast Nonadiabatic Laser Driven Photodissociation Dynamics of CoMn(CO)3: An Ab Initio Quantum Chemical and Dynamical Study, Phys. Chem. Chem. Phys. 5, 87-96 (2003)

  55. M. V. Korolkov and J. Manz: Initial Processes of Laser Induced Diatomic Molecular Photodissociation in Matrices: Quantum Simulations for F2 in Ar in Reduced Dimensionality, in Festschrift S. D. Peyerimhoff, Z. Phys. Chem. 217, 115-131 (2003)

  56. D. Kröner, M. F. Shibl and L. González: Asymmetric laser excitation in chiral molecules: quantum simulations for a proposed experiment, Chem. Phys. Lett. 372, 242-248 (2003)

  57. N. Elghobashi, P. Krause, J. Manz and M. Oppel: IR + UV Laser Pulse Control of Momenta Directed to Specific Products: Quantum Model Simulations for HOD* → H + OD versus HO + D, Phys. Chem. Chem. Phys. 5, 4806-4813 (2003)

  58. N. Elghobashi, L. González and J. Manz: Quantum Simulations for Isotope Effects of IR + UV Laser Pulses on Symmetry and Selective Hydrogen Bond Breaking, in Festschrift H.-H. Limbach, Z. Phys. Chem. 217, 1577-1596 (2003)

  59. N. Elghobashi and J. Manz: Separating the Photofragments of Randomly Oriented Symmetric Reactants by IR + UV Laser Pules: Quantum Simulations for FHF - → HF + e, in Festschrift J. Jortner, Israel J. Chem. 43, 293-303 (2003)

  60. D. Ambrosek, M. Oppel, L. González and V. May: Theory of ultrafast non-resonant multi-photon transitions: basics and application to CpMn(CO)3, Chem. Phys. Lett. 380, 536-541 (2003)

  61. N. Došlić and O. Kühn: The Intramolecular Hydrogen-Bond in Malonaldehyde as Seen by Infrared Spectroscopy. A Four-Dimensional Model Study, Z. Phys. Chem. 217, 1507-1524 (2003)

  62. K. Giese, O. Kühn and H. Ushiyama: Tunneling splittings. A classical trajectory approach, Chem. Phys. Letters 371, 681 (2003)

  63. M. Petković and O. Kühn: Multidimensional Hydrogen Bond Dynamics in Salcylaldimine: Coherent Nuclear Wave Packet Motion versus Intramolecular Vibrational Energy Redistribution, J. Phys. Chem. 107, 8458-8466 (2003)

  64. O. Kühn and Y. Tanimura: Two-dimensional Vibrational Spectroscopy of a Double Minimum System in a Dissipative Environment, J. Chem. Phys. 119, 2155 (2003)

  65. O. Kühn and H. Naundorf: Dissipative Wave Packet Dynamics of the Intramolecular Hydrogen-Bond in o-Phthalic Acid Monomethylester, Phys. Chem. Chem. Phys. 5, 79 (2003)

  66. M. Rasmusson, R. Lindh, N. Lascoux, A. N. Tarnovsky, M. Kadi, O. Kühn, V. Sundström and E. Åkesson: Photodissociation of Bromobenzene in Solution, Chem. Phys. Letters 367, 759 (2003)

  67. Y. Fujimura, L. González, D. Kröner, J. Manz, I. Mehdaoui and B. Schmidt: Quantum Ignition of Intramolecular Rotation by Means of IR + UV Laser Pulses, Chem. Phys. Letters 386, 248-253 (2004)

  68. N. Elghobashi, L. González and J. Manz: Quantum Model Simulations of Symmetry Breaking and Control of Bond Selective Dissociation of FHF- Using IR + UV Laser Pulses, J. Chem. Phys. 120, 8002-8014 (2004)

  69. D. Ambrosek, C. A. Chatzidimitriou-Dreismann, P. Krause, J. Manz, H. Naumann and C. v. Wüllen: Attosecond Dynamics of Nuclear Wavepackets Induced by Neutron Compton Scattering, Chem. Phys. 302, 229-241 (2004)

  70. M. V. Korolkov and J. Manz: Coherent Spin Control of Matrix Isolated Molecules by IR + UV Laser Pulses: Quantum Simulations for ClF in Ar, J. Chem. Phys. 120, 11522-11531 (2004)

  71. M. V. Korolkov and J. Manz: Cage Exit Supported by Spin-Orbit Coupling: Quantum Model Simulations for ClF in an Ar Matrix, Chem. Phys. Lett. 393, 44-50 (2004)

  72. H. Lippert, J. Manz, M. Oppel, G. K. Paramonov, W. Radloff, H.-H. Ritze and V. Stert: Control of Breaking Strong versus Weak Bonds of BaFCH3 by Femtosecond IR + VIS Laser Pulses: Theory and Experiment, Phys. Chem. Chem. Phys. 6, 4283-4295, Corrigendum ibid: 5086 (2004)

  73. a) K. Heyne, E. T. J. Nibbering, T. Elsaesser, M. Petković and O. Kühn: Cascaded Energy Redistribution upon O-H Stretching Excitation in an Intramolecular Hydrogen Bond, J. Phys. Chem. A. 108, 6083-6086 (2004)

  74. b) K. Heyne, E. T. J. Nibbering, T. Elsaesser, M. Petković and O. Kühn: Cascaded Energy Redistribution upon O-H Stretch Excitation in an Intramolecular Hydrogen Bonded System, in "Ultrafast Phenomena XIV", 389-391, eds.: T. Kobayashi, T. Okada, K. N. Nelson and S. DeSilvestri (Springer Verlag, Berlin, 2004)

  75. K. Giese and O. Kühn: Semiclassical tunneling splittings from short time dynamics: Herman-Kluk-propagation and harmonic inversion, J. Chem. Phys. 120, 4107-4118 (2004)

  76. K. Hoki, L. González, M. F. Shibl and Y. Fujimura: Sequential Pump-Dump Control of Photoisomerization Competing with Photodissociation of Optical Isomers, J. Phys. Chem. A. 108, 6455-6463 (2004)

  77. D. Kröner and L. González: Optical enantioselection in a random ensemble of unidirectionally oriented chiral olefins, Chem. Phys. Letters 298, 55-63 (2004)

  78. N. Elghobashi and L. González: Breaking the strong and weak bonds of OHF- using few-cycle IR + UV laser pulses, Phys. Chem. Chem. Phys. 6, 4071-4073 (2004)

  79. K. Asmis and O. Kühn: Bausteine des Wassers unter der Laserlupe, in "Fundiert", 85-91 (2004)

  80. L. González: Quantum control of reactions with few-cycle infrared and ultraviolet laser pulses, J. Mol. Struct. (Theochem) 709, 207-213 (2004)

  81. O. Kühn: Multidimensional vibrational quantum dynamics of CO-hme compounds:ultrafast IVR medated Fe-CO bond-breaking after CO excitation?, Chemical Physics Letters 402, 48-53 (2004)

  82. V. May and O. Kühn: Charge and Energy Transfer Dynamics in Molecular Systems, Vol.: 1 (Wiley-VCH, Berlin, 2004)

  83. M. Petković and O. Kühn: Isotope Effect on the IVR Dynamics after Ultrafast IR Excitation of the Hydrogen Bond in Salicylaldimine, in "Ultrafast Molecular Events in Chemistry and Biology", 181, eds.: J. T. Hynes and M. M. Martin (Elsevier, Amsterdam, 2004)

  84. M. Petković and O. Kühn: Ultrafast wave packet dynamics of an intramolecular hydrogen transfer system: From vibrational motion to reaction control., Chem. Phys. 304, 91-102 (2004)

  85. K. Giese, D. Lahav and O. Kühn: On the Multidimensionality of Intramolecular Hydrogen Bond Dynamics: Hydrogen Transfer and IVR in 3, 7-Dichlorotropolone , Journal of Theoretical and Computational Chemistry 3, 567-597 (2004)

  86. J. Full, L. González and J. Manz: Neutral-to-ionic ZEKE Transition Dipole Couplings Beyond Koopmans' Picture: Application to Femtosecond Pump-Probe Spectroscopy, Chem. Phys. 314, 143-158 (2005)

  87. L. González, J. Manz, B. Schmidt and M. F. Shibl: Optical Resolution of Oriented Enantiomers via Photodissociation: Quantum Simulations for H2POSD, Phys. Chem. Chem. Phys. 7, 4096- 4101 (2005)

  88. K. Giese, O. Kühn, K. Takatsuka and H. Ushiyama: Dynamical hydrogen atom tunneling in dichlorotropolone: A combined quantum, semiclassical, and classical study, J. Chem. Phys 122, 124307 (2005)

  89. M. F. Shibl, M. Tachikawa and O. Kühn: The Geometric (H/D) Isotope Effect in Porphycene: Grid-Based-Born-Oppenheimer Vibrational Wave Functions versus Multi-Component Molecular Orbital Theory, Chem. Phys. Phys. Chem. 7, 1368-1373 (2005)

  90. K. Giese and O. Kühn: The All-Cartesian Reaction Plane Hamiltonian: Formulation and Application to the H-Atom Transfer Tropolone, J. Chem. Phys. 123, 054315 (2005)

  91. G. V. Mil'nikov, O. Kühn and H. Nakamura: Ground State and Vibrationally Assisted Tunneling in the Formic Acid Dimer, J. Chem. Phys 123, 074308 (2005)
 
Rev.: 22-Feb-2010