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


Publications SFB 450 / TP C1 Manz/Kühn/Gonzalez/Gerber

  Theorie zur Kontrolle chemischer Reaktionen durch ultrakurze Laserpulse  
    UP 1:  Kontrollierte Liganden-Abspaltung von metallorganischen Verbindungen
    UP 2:  Control of Matrix-Isolated Molecules
    UP 3:  Kontrollierter Protonentransfer
    UP X:


  UP 1: Kontrollierte Ligandenabspaltung von metallorganischen Verbindungen     UP 2       UP 3       UP X  

  1. Y. Zhao and O. Kühn: Selective Infrared Laser Pulse Control of H and CO Branching in the Ground State Photodissociation of HCo(CO)4: A Two-Dimensional Model Simulation, Chem. Phys. Letters 302, 7-14 (1999).

  2. O. Kühn, J. Manz and Y. Zhao: Ultrafast IR Laser Control of Photodissociation: Single- versus Multi-pulse Schemes, Phys. Chem. Chem. Phys. 1, 3103-3110 (1999).

  3. 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).

  4. 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).

  5. 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).

  6. 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).

  7. 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).

  8. 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).

  9. 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).

  10. 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).

  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. 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).

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

  14. 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).

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

  16. 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)

  17. 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)

  18. 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)

  19. 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).

 


  UP 2: Control of Matrix-Isolated Molecules     UP 1       UP 3       UP X  

  1. P. Jungwirth and R. B. Gerber: Quantum Molecular Dynamics of Ultrafast Processes in Large Polyatomic Systems, Chem. Rev. 99, 1583-1606 (1999).

  2. M. Y. Niv, A. I. Krylov, R. B. Gerber and U. Buck: Photodissociation of HCl Adsorbed on the Surface of an Ar12 Cluster: Nonadiabatic Molecular Dynamics Simulations , J. Chem. Phys. 110, 11047-11053 (1999).

  3. J. Lundell, G. Chaban and R. B. Gerber: Combined Ab Initio and Anharmonic Vibrational Spectroscopy Calculations for Rare-Gas Containing Fluorohydrides HRgF , Chem. Phys. Lett. 331, 308-316 (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. M. Y. Niv, M. Bargheer and R. B. Gerber: Photodissociation and Recombination of F2 Molecule in Ar54 Cluster: Nonadiabatic Molecular Dynamics Simualtions, J. Chem. Phys. 113, 6660-6672 (2000).

  6. Baumfalk, N. H. Nahler, U. Buck, M. Y. Niv and R. B. Gerber: Photodissociation of HBr Adsorbed on the Surface and Embedded in a Large Arn Cluster , J. Chem. Phys. 113, 329-338 (2000).

  7. J. Lundell, G. M. Chaban and R. B. Gerber: Anharmonic Vibrational Spectroscopy Calculations for Novel Rare-Gas Containing Compounds: HXeH, HXeCl, HXeBr, and HXeOH, J. Phys. Chem. A. 104, 7944-7952 (2000).

  8. A. Cohen, M. Y. Niv and R. B. Gerber: Formation of Novel Rare-Gas Containing Molecules by Molecular Photodissociation in Clusters , Faraday Discuss. Chem. Soc. 118, 269-280 (2001).

  9. Z. Bihary, G. Chaban and R. B. Gerber: Delayed Formation Dynamics of HArF and HKrF in Rare-Gas Matrices, J. Chem. Phys. 115, 2695 (2001).

  10. Z. Bihary, M. Karavitis, R. B. Gerber and V. A. Apkarian: Spectral Inhomogenety Induced by Vacancies and Thermal Pharms and Associated Observables in Time-and Frequency Domain Nonlinear Spectroscopy: I2 Isolated Argon Matrix , J. Chem. Phys. 115, 8006-8013 (2001).

  11. G. Chaban, J. Lundell and R. B. Gerber: Lifetime and Decomposition Pathways of a Chemically Bound Helium Compound , J. Chem. Phys. (Communication) 115, 7341-7343 (2001).

  12. 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).

  13. G. Chaban, J. Lundell and R. B. Gerber: Theoretical Study of Decomposition Pathways for HArF and HKrF, Chem. Phys. Lett. 364, 628-633 (2002).

  14. M. Petterson, L. Khriachtchev, A. Lignell, M. Rasanen, Z. Bihary and R. B. Gerber: HKrF in Solid Krypton , J. Chem. Phys. 116, 2508- 2515 (2002).

  15. Z. Bihary, G. Chaban and R. B. Gerber: Vibrational Spectroscopy and Matrix-Site Geometries of HArF, HKrF, HXeCl and HXeI in Rare-Gas Solids , J. Chem. Phys. 116, 5521-5529 (2002).

  16. Z. Bihary, G. Chaban and R. B. Gerber: Stability of a Chemically Bound Helium Compound in High-Pressure Solid Helium, J. Chem. Phys. (Communication) 117, 5105-5108 (2002).

  17. J. Lundell, A. Cohen and R. B. Gerber: Quantum Chemical Calculations on Novel Molecules from Xenon Insertion into Hydrocarbons, J. Phys. Chem. A. 106, 11950-11955 (2002).

  18. 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).

  19. M. Bargheer, M. Y. Niv, R. B. Gerber and N. Schwentner: Ultrafast Solvent-Induced Spin-Flip and Non-Adiabatic Coupling: ClF in Argon Solids, Phys. Rev. Lett. 89, 108301/1-4 (2002).

  20. L. Khriachtchev, H. Tanskanen, A. Cohen, R. B. Gerber, J. Lundell and M. Petterson: A gate to organokrypton chemistry: HKrCCH, J. Am. Chem. Soc. 125, 6876 (2003).

  21. L. Khriachtchev, H. Tanskanen, A. Cohen, R. B. Gerber, J. Lundell, M. Petterson, H. Kiljunen and M. Rasanen: A Gate to Organokrypton Chemistry: HKrCCH , J. Am. Chem. Soc. (Communication) 125, 6876-6888 (2003).

  22. N. H. Nahler, R. Baumfalk and U. Bulk: Photodissociation of Oriented HXeI Molecules Generated from HI-Xen Clusters, J. Chem. Phys. 119 (1), 224-231 (2003).

  23. A. Cohen, J. Lundell and R. B. Gerber: First Compounds with Argon-Carbon and Argon-Silicon Chemical Bonds, J. Chem. Phys. (Communication) 119, 6415-6418 (2003).

  24. 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).

  25. R. B. Gerber: Formation of Novel Rare-Gas Molecules in Low-Temperature Matrices, Ann. Rev. Phys. Chem. 55, 55-78 (2004).

  26. 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).

  27. 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).

  28. P. Jungwirth, R. B. Gerber and M. A. Ratner: Quantum Simulations of Vibrational Dephasing of Molecules in a Cryogenic Environment: HArF in an Ar Cluster , Bull. Israel Chem. Soc. 18, 7-14 (2005).

  29. H. Eshet, M. A. Ratner and R. B. Gerber: Selective energy and phase transfer in the photodissociation of I-2 in argon clusters: Quantum dynamics simulations, Chem. Phys. Lett. 431 (1-3), 199-203 (2006).

  30. 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).

  31. 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).

  32. 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)

  33. 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)

  34. A. Cohen and R. B. Gerber: Coherence and control of molecular dynamics in rare gas matrices: semiclassical simulations of nonadiabatic dynamics, in "Analysis and Control of Ultrafast Photoinduced Reactions", ch. 4.8, 332 - 339, eds.: O. Kühn and L. Wöste (Springer, Heidelberg, 2007)

  35. 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)

  36. 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)

  37. A. Cohen and R. B. Gerber: Photodissociation of F2 in Solid Ar: Electronic State Distribution in Cage-Exit, Chem. Phys. 338, 200-206 (2007).

  38. A. Cohen and R. B. Gerber: A 1fs Spin-Flip in a Chemical Reaction: Photodissociation of HF in Solid Ar, Chem. Phys. Lett. 441, 48-52 (2007).

  39. 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).

  40. 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).

  41. 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).

  42. A. Cohen and R. B. Gerber: Dynamical u↔g Electronic State Transitions in Matrix Photochemistry: Photodissociation of F2 in Solid Ar, Chem. Phys. Lett. 453, 173-177 (2008).

  43. A. Borowski and O. Kühn: Nonadiabatic Quantum Dynamics of Br2 in Solid Ar: A Four-dimensional Study of the B to C State Predissociation, Chemical Physics 347, 523 (2008).

  44. 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).

  45. M. Shukarev, A. Cohen, R. B. Gerber and T. Seideman: Ultrafast Nonadiabatic Photodissociation Dynamics of F2 in Solid Ar, Special Issue in Honor of N. B. Delone, Laser Physics 19, 1651-1659 (2009).

  46. 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).

  47. O. Kühn, J. Manz and A. Schild: Quantum Effects on Translational Motions in Solid para-Hydrogen and ortho-Deuterium: Anharmonic Extension of the Einstein Model, J. Phys.: Condens. Matter 22, 135401 (8pp) (2010).

  48. M. V. Korolkov and J. Manz: Resonant versus off-resonant quantum reaction dynamics in quantum solids: Model simulations for Cl + H2 → ClH*2 → HCl + H in solid para-hydrogen, in Festschrift E. Pollak, Chem. Phys. 370, 159-167 (2010).

  49. M. V. Korolkov, J. Manz and A. Schild: Isotope Effects of Reactions in Quantum Solids Initiated by IR + UV Lasers: Quantum Model Simulations for Cl(2P3/2) + X2(ν) → XCl + X in X2 Matrices (X = H,D), in Festschrift R. Schinke, J. Phys. Chem. A. 114, 9795-9808 (2010).

 


  UP 3: Kontrollierter Protonentransfer     UP 1       UP 2       UP X  

  1. N. Došlić, O. Kühn, J. Manz and K. Sundermann: The "Hydrogen-Subway" - A Tunneling Approach to Intramolecular Hydrogen Transfer Reactions Controlled by Ultrashort Laser Pulses, J. Phys. Chem. A. 102, 9645-9650 (1998).

  2. H. Naundorf, K. Sundermann and O. Kühn: Laser Driven Hydrogen Tunneling in a Dissipative Environment, Chem. Phys. 240, 163-172 (1999).

  3. H. Naundorf, J. A. Organero, A. Douhal and O. Kühn: Potential Energy Surface for the Proton Transfer in 8-Hydroxyimidazo[1,2-a] pyridine, J. Chem. Phys. 110, 11286-11292 (1999).

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

  5. 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).

  6. 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)

  7. 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).

  8. 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).

  9. 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)

  10. 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).

  11. 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).

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

  13. 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).

  14. 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).

  15. 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).

  16. 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)

  17. 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)

  18. 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).

  19. 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)

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

  21. 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)

  22. 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).

  23. M. Smilovic-Ofir, Y. Miller and R. B. Gerber: Conformational Transitions of Glycine Induced by Vibrational Excitation of the OH Stretch, 0 submitted, 0 (2010).

  24. I. Suwan and R. B. Gerber: VSCF in Internal Coordinates and the Calculation of Anharmonic Torsional Mode Transitions, Chem. Phys. in press, 0 (2010).

  25. A. Accardi, I. Barth, O. Kühn and J. Manz: From Synchronous to Sequential Double Proton Transfer: Quantum Dynamics Simulations for the Model Porphine, in Festschrift K. Müller-Dethlefs, J. Phys. Chem. A 114, 11252-11262 (2010).

 


  UP X:      UP 1       UP 2       UP 3  

  1. 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).

  2. 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).

  3. E. Segev, M. Grumbach and R. B. Gerber: Evolution of conformational changes in the dynamics of small biological molecules: a hybrid MD/RRK approach, Phys. Chem. Chem. Phys. 8 (42), 4915-4923 (2006).

  4. A. A. Adesokan, D. Pan, E. Fredj, R. A. Mathies and R. B. Gerber: Anharmonic Vibrational Calculations Modeling the Raman Spectra of Intermediates in the Photoactive Yellow Protein (PYP) Photocycle, J. Am. Chem. Soc. 129, 4584-4594 (2007).

  5. 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).

  6. G. von Helden, I. Compagnon, H. N. Blom, M. Frankowski, U. Erlekam, J. Oomens, B. Brauer, R. B. Gerber and G. Meijer: Mid-IR Spectra of Different Conformers of Phenylalanine in the Gas Phase, Phys. Chem. Chem. Phys. 10, 1248-56 (2008).

  7. E. Segev, T. Wyttenbach, M. T. Bowers and R. B. Gerber: Conformational Evolution of Ubiquitin Ions in Electrospray Mass Spectrometry: Molecular Dynamics Simulations at Gradually Increasing Temperatures, Phys. Chem. Chem. Phys. 10, 3077-3083 (2008).

  8. 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).

  9. 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).

  10. 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).

  11. 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).

  12. 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).

  13. 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).

  14. 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).

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

  16. 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).

  17. 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).

  18. 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).

  19. I. Barth and J. Manz: Quantum Switching of Magnetic Fields by Circularly Polarized Re-optimized π Laser Pulses: From One-Electron Atomic Ions to Molecules, in "Progress in Ultrafast Intense Laser Science VI, Springer Series in Chemical Physics", Vol.: 99, 21-44, eds.: K. Yamanouchi, A. D. Bandrauk and G. Gerber (Springer, Berlin, 2010)

  20. A. Kenfack, F. Marquardt, G. K. Paramonov, I. Barth, C. Lasser and B. Paulus: Initial-state Dependence of Coupled Electronic and Nuclear Fluxes in Molecules, Physical Review A 81, 052502 (2010).

  21. P. Baum, J. Manz and A. Schild: Quantum Model Simulations of Attosecond Electron Diffraction, Science China: Physics, Mechanics & Astronomy 53, 987-1004 (2010).

 
 
Rev.: 04-Aug-2010