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


  1. D. Ambrosek, S. Villaume, L. González and C. Daniel: A multi state-CASPT2 vs. TD-DFT study of the electronic excited of RCo (CO)4 (R=H, CH3) orgnometallic complexes , Chem. Phys. Lett. 417, 545-549 (2006)

  2. M. Fushitani, N. Schwentner, M. Schröder and O. Kühn: Cage motions induced by electronic and vibrational excitations: Cl2 in Ar, J. Chem. Phys. 124, 024505 (2006)

  3. a) I. Barth and J. Manz: Anregung periodischer Elektronen-Kreisbewegung durch circular polarisierte Laserpulse: quantenmechanische Modell-Simulationen für Mg-Porphyrin, Angew. Chem. 118, 3028-3031 (2006)

  4. b) I. Barth and J. Manz: Periodic Electron Circulation Induced by Circularly Polarized Laser Pulses: Quantum Model Simulations for Mg-porphyrin, Angew. Chem. Intern. Ed. 45, 2962-2965 (2006)

  5. N. Elghobashi and L. González: A theoretical anharmonic study of the infrared absorption spectra of FHF-, FDF-, OHF-, and ODF- anions, J. Chem. Phys 124, 174308-1/174308-12 (2006)

  6. A. B. Alekseyev, M. V. Korolkov, O. Kühn, J. Manz and M. Schröder: Model Simulation of Coherent Laser Control of the Ultrafast Spin-Flip Dynamics of Matrix-isolated Cl2 , J. Photochem. Photobiol. A: Chem. 180, 262-270 (2006)

  7. I. Barth, J. Manz, Y. Shigeta and K. Yagi: Unidirectional Electronic Ring Current Driven by a Few Cycle Circularly Polarized Laser Pulse: Quantum Model Simulations for Mg-Porphyrin, J. Am. Chem. Soc. 128, 7043-7049 (2006)

  8. D. Ambrosek, L. González, V. May and M. Oppel: Application of Optimal Control Theory to Ultrafast Nonresonant Multiphoton Transitions in Polyatomic Molecules, Optical Comm. 264, 502-510 (2006)

  9. L. González and T. Rozgonyi: On the Location of Conical Intersections in CH2BrCl using MS-CASOT2, J. Phys. Chem. A. 110, 10251-10259 (2006)

  10. L. González and J. Full: A First Principles Approach to Optimal Control, Theor. Chem. Acc. 116, 148-159 (2006)

  11. J. Full, L. González and J. Manz: Quantum Chemistry Based Inversion of Experimental Pump-Probe Spectra: Model Simulations for CpMn(CO)3, Chem. Phys. 329, 126-138 (2006)

  12. I. Barth and J. Manz: Design of Circularly Polarized Laser Pulses for Periodic Electron Circulation in Mg-Porphyrin, in "Femtochemistry VII: Fundamental Ultrafast Processes in Chemistry, Physics, and Biology"", 441 - 454, eds.: J. A. Welford Castleman and M. L. Kimble (Elsevier, Amsterdam, 2006)

  13. L. González and C. Daniel: Photochemistry of CH3Mn (CO)5: a multiconfigurational ab initio study , J. Comput. Chem. 27, 1781-1786 (2006)

  14. I. Barth, L. González, C. Lasser, J. Manz and T. Rozgonyi: Laser Control of Nuclear and Electron Dynamics: Bond Selective Photodissociation and Electron Circulation, in "Coherent Control of Molecules", 18-27, eds.: B. Lasorne and G. A. Worth (CCP6, Daresbury, 2006)

  15. K. Giese, M. Petković, H. Naundorf and O. Kühn: Multidimensional Quantum Dynamics and Infrared Spectroscopy of Hydrogen Bonds , Physics Reports 430, 211-276 (2006)

  16. O. Kühn and L. González: Laser-Driven Ultrafast Hydrogen Transfer Dynamics , in "Hydrogen-Transfer Reactions. Volume 1: Physical and Chemical Aspects I-III", 79, eds.: J. T. Hynes, J. Klinman, H. H. Limbach and R. L. Schowen (Wiley-VCH, Weinheim, 2006)

  17. O. Kühn and V. May: IV-Characteristics of Molecular Wires in the Presence of Intramolecular Vibrational Energy Redistribution, Chem. Phys. Letters 420, 192 (2006)

  18. K. Giese and O. Kühn: Classical Trajectory-based Tunneling Splittings. The Hydrogen Atom Transfer in the Hydroperoxyl Anion, Journal of Chemical Theory and Computation 2, 717 (2006)

  19. M. Fushitani, N. Schwentner, M. Schröder and O. Kühn: Coherent Phonons in the Zone Boundary Region of Solid Ar Doped with Cl2, in "Ultrafast Phenomena XV", Vol.: 88, 618-620, eds.: P. Corkum, D. Jonas, D. Miller and A. M. Weiner (Springer Series in Chemical Physics, Heidelberg, 2007)

  20. a) L. González and J. Manz: Solutions of the Time Dependent Schrödinger Equation for Complex Systems in Reduced Dimensionality, in "Analysis and Control of Ultrafast Photoinduced Reactions", ch. 3.2.2, 162-163, eds.: O. Kühn and L. Wöste (Springer, Berlin, 2007)

  21. b) L. González and J. Manz: Organometallic complexes: Control of Excited State Dynamics of CpMn(CO)3, in "Analysis and Control of Ultrafast Photoinduced Reactions", Vol.: 87, 209-215, eds.: O. Kühn and L. Wöste (Springer , Berlin, 2007)

  22. M. V. Korolkov and J. Manz: Quantum Simulations of Wave Packet Dynamics in Reduced Dimensionality, From Analysis to Coherent Spin Control, in "Analysis and Control of Ultrafast Photoinduced reactions", ch. 4.10, 352-374, eds.: O. Kühn and L. Wöste (Springer, Heidelberg, 2007)

  23. O. Deeb, M. Leibscher, J. Manz, W. von Muellern and T. Seideman: Toward Separation of Nuclear Spin Isomers with Coherent Light, Chem. Phys. Chem. 8, 322-328 (2007)

  24. I. Barth and J. Manz: Electric Ring Currents in Atomic Orbitals and Magnetic Fields Induced by Short Intense Circularly Polarized π Laser Pulses, Phys. Rev. A 75, 012510; 1-9 (2007)

  25. G. M. Krishnan and O. Kühn: Identifying Adenine-Thymine Base Pairing by Anharmonic Analysis of the Hydrogen-bonded NH Stretching Vibrations, Chemical Physics Letters 435, 132-135 (2007)

  26. O. Kühn and M. Schröder: Classical simulations of adiabatic molecular dynamics , in "Analysis and Control of Ultrafast Photoinduced Reactions", ch. 4.7, 326-331, eds.: O. Kühn and L. Wöste (Springer, Heidelberg, 2007)

  27. E. T. J. Nibbering, J. Dreyer, O. Kühn, J. Bredenbeck, P. Hamm and T. Elsaesser: Vibrational Dynamics of Hydrogen Bonds , in "Springer Series in Chemical Physics ", Vol.: 87, 619-688, eds.: O. Kühn and L. Wöste (Springer , Heidelberg, 2007)

  28. M. Schreiber and L. González: A CASPT2 study of the excited states of adenine tautomers with silver ions, Chem. Phys. Lett. 435, 136-141 (2007)

  29. I. Corral, L. González, A. Lauer and K. Heyne: Light Induced Singlet Oxygen Generation, in "Analysis and Control of Ultrafast Photoinduced Reactions", Vol.: 87, 783-795, eds.: O. Kühn and L. Wöste (Springer, Heidelberg, 2007)

  30. A. Borowski and O. Kühn: Tailoring Model Hamiltonians for Dihalogen - Rare Gas Matrix Problems. A Diatomics-in-Molecules Study of Br2 in solid Ar , Theoretical Chemistry Accounts 117, 521-533 (2007)

  31. M. Pietrzak, M. F. Shibl, M. Bröring, O. Kühn and H. H. Limbach: 1H/2H NMR Studies of Geometric H/D Isotope Effects on the Coupled Hydrogen Bonds in Porphycene Derivatives , Journal of the American Chemical Society 129, 296-304 (2007)

  32. O. Kühn, H. H. Limbach, M. Pietrzak and M. F. Shibl: Geometric H/D Isotope Effects and Cooperativity of the Hydrogen Bonds in Porphycene , Chem. Phys. Chem. 8, 315-321 (2007)

  33. M. V. Korolkov and J. Manz: Design of UV Laser Pulses for the Preparation of Matrix Isolated Homonuclear Diatomic Molecules in Selective Vibrational Superposition States, J. Chem. Phys 126, 174306; 1-11 (2007)

  34. A. Borowski and O. Kühn: Towards a Quantum Mechanical Description of the Photochemistry of Dihalogens in Rare Gas Matrices, in "J. Photochem. & Photobiol. A: Chemistry, special issue on "Theoretical aspects of photoinduced processes in complex systems"", Vol.: 190, 169, ed.: I. Burghardt (2007)

  35. M. Bargheer, A. Cohen, R. B. Gerber, M. Gühr, M. V. Korolkov, J. Manz, M. Y. Niv, M. Schröder and N. Schwentner: Dynamics of Electronic States and Spin-Flip for Photodissociation of Dihalogens in Matrices: Experiment and Semiclassical Surface-Hopping and Quantum Model Simulations for F2 and ClF in Solid Ar, in Festschrift S. H. Lin, J. Phys. Chem. A. 111, 9573-9585 (2007)

  36. M. Schreiber, M. Barbatti, S. Zilberg, H. Lischka and L. González: An Ab Initio Study of the Excited States, Isomerization Energy Profiles and Conical Intersections of a Chiral Cyclohexylidene Derivative, J. Phys. Chem. A. 111, 238-243 (2007)

  37. D. Ambrosek, S. Villaume, L. González and C. Daniel: Photoactivity and UV Absorption Spectroscopy of RCo(CO)4 (R=H, CH3) Organometallic Comlexes, J. Phys. Chem. A. 111, 4737-4742 (2007)

  38. M. Atsumi, L. González and C. Daniel: Spectroscopy of Ru(II) Polypyridil Complexes Used as Intercalators for DNA: A DFT Investigation of the Light Switch Effect , J. Photochem. & Photobiol. A: Chem 190, 310-320 (2007)

  39. M. Schreiber and L. González: The Role of Ag(I) Ions in the Electronic Spectroscopy of Adenine-cytosine Mispairs. A Theoretical Study , J. Photochem. Photobiol. A: Chem. 190, 301-309 (2007)

  40. S. Sharif, I. G. Shenderovich, L. González, G. S. Denisov, D. N. Silverman and H. H. Limbach: NMR and Ab initio Studies of Small Complexes Formed between Water and Pyridine Derivatives in Solid and Liquid Phase, J. Phys. Chem. A. 111, 6084-6093 (2007)

  41. S. Zilberg, S. Cogan, Y. Haas, O. Deeb and L. González: Conical Intersections in the Photoisomerization and Photodissociation of a Chiral Fluoroethylene Derivative ((4-methylcyclohexylidene) fluoromethane) , Chem. Phys. Lett. 443, 43-48 (2007)

  42. T. Grohmann, O. Deeb and M. Leibscher: Quantum Separation of Para- and Ortho-fulvene with Coherent Light: The Influence of the Conical Intersection, Chem. Phys. 338, 252-258 (2007)

  43. G. K. Paramonov: Vibrational Excitation of Simple Molecular Ions in Resonant and Under-resonant Strong Laser Fields: Dissociation and Ionization of ppe and pde; Laser-enhanced Nuclear Fusion in ddμ, Chem. Phys. 338, 329-341 (2007)

  44. G. K. Paramonov, S. Beyvers, I. Andrianov and P. Saalfrank: Mode-selective excitation of hydrogen atoms on a Si surface: Non-Markovian and Markovian treatment in infrared laser driven dissipative quantum dynamics, Phys. Rev. B 75, 0454051-04540512 (2007)

  45. I. Barth, J. Manz and G. K. Paramonov: Time-dependent Extension of Koopmans' Picture for Ionisation by a Laser Pulse: Application to H2 (B1Σu+), in Festschrift R. D. Levine, Mol. Phys. 106, 467-483 (2008)

  46. I. Barth, J. Manz and P. Sebald: Spinning a Pseudorotating Molecular Top by Means of a Circularly Polarized Infrared Laser Pulse: Quantum Simulations for 114CdH2, in Festschrift P. Botschwina, Chem. Phys. 346, 89-98 (2008)

  47. I. Barth, J. Manz and L. Serrano-Andrés: Quantum Simulations of Toroidal Electric Ring Currents and Magnetic Fields in Linear Molecules Induced by Circularly Polarized Laser Pulses, in Festschrift W. Domcke, Chem. Phys. 347, 263-271 (2008)

  48. M. Barbatti, S. Belz, M. Leibscher, H. Lischka and J. Manz: Sensitivity of Femtosecond Quantum Dynamics and Control with Respect to Non-adiabatic Couplings: Model Simulations for the Cis-trans Isomerization of the Dideuterated Methaniminium Cation, Chem. Phys. 350, 145-153 (2008)

  49. I. Barth, J. Manz, G. Pérez-Hernández and P. Sebald: Towards Toroidal Hydrogen Bonds, in Festschrift H.-H. Limbach, Z. Phys. Chem. 222, 1311-1331 (2008)

  50. A. D. Bandrauk, S. Chelkowski, D. J. Diestler, J. Manz and K.-J. Yuan: Quantum-mechanical Models for Photo-Ionization: Uni-directional Electron Re-scattering by a Laser Pulse, in Festschrift E. Illenberger, Int. J. Mass Spectr. 277, 189-196 (2008)

  51. X. Xie, A. Scrinzi, M. Wickenhauser, A. Baltuška, I. Barth and M. Kitzler: Internal Momentum State Mapping Using High Harmonic Radiation, Phys. Rev. Lett. 101, 033901-1-4 (2008)

  52. D. J. Diestler: Harmonic Generation: Quantum-electrodynamical Theory of the Harmonic Photon-number Spectrum, Phys. Rev. A. 78, 033814 (2008)

  53. A. D. Bandrauk, S. Chelkowski, D. J. Diestler, J. Manz and K.-J. Yuan: Quantum Simulation of High-order Harmonic Spectra of the Hydrogen Atom, Phys. Rev. A 79, 023403 (14pp) (2009)

  54. S. Alfalah, S. Belz, O. Deeb, M. Leibscher, J. Manz and S. Zilberg: Photoinduced Quantum Dynamics of ortho- and para-Fulvene: Hindered Photoisomerization due to Mode Selective Fast Radiationless Decay via a Conical Intersection, J. Chem. Phys. 130, 124318 (12pp) (2009)

  55. A. D. Bandrauk, S. Chelkowski, P. B. Corkum, J. Manz and G. L. Yudin: Attosecond Photoionization of a Coherent Superposition of Bound and Dissociative Molecular States: Effect of Nuclear Motion, Journal of Physics B: Atomic, Molecular and Optical Physics 42, 134001 (7pp) (2009)

  56. M. V. Korolkov, J. Manz and A. Schild: The Cl + H2 ↔ HCl + H Reaction Induced by IR + UV Irradiation of Cl2 in solid para-H2: Quantum Model Simulation, in Festschrift R. B. Gerber, J. Phys. Chem. A. 113, 7630-7646 (2009)

  57. A. D. Bandrauk, J. Manz and K.-J. Yuan: Electron Wavepacket Phases in Ionization and Rescattering Processes by Intense Laser Pulses, Special Issue in Honor of N. B. Delone, Laser Physics 19 , 1559-1573 (2009)

  58. I. Barth, H.-C. Hege, H. Ikeda, A. Kenfack, M. Koppitz, J. Manz, F. Marquardt and G. K. Paramonov: Concerted Quantum Effects of Electronic and Nuclear Fluxes in Molecules, Chem. Phys. Lett. 481, 118-123 (2009)

  59. I. Barth, L. Serrano-Andrés and T. Seideman: Nonadiabatic orientation, toroidal current, and induced magnetic field in BeO molecules, J. Chem. Phys. 129, 164303 (2008), Erratum: J. Chem. Phys. 130, 109901 (2009)

  60. N. Elghobashi-Meinhardt, L. González, I. Barth and T. Seideman: Few-cycle laser pulses to obtain spatial separation of OHF- dissociation products, J. Chem. Phys. 130, 024310 (2009)

  61. S. Belz, T. Grohmann and M. Leibscher: Quantum Dynamical Simulations for Nuclear Spin Selective Laser Control of ortho-and para-Fulvene, Journal of Chemical Physics 131, 034305 (2009)

  62. I. Barth and C. Lasser: Trigonometric pulse envelopes for laser-induced quantum dynamics, J. Phys. B. 42, 235101 (2009)

  63. A. Accardi, A. Borowski and O. Kühn: Nonadiabatic Quantum Dynamics and Laser Control of Br2 in Solid Argon , Journal of Physical Chemistry A 113, 7491-7498 (2009)
 
Rev.: 15-Mar-2010