scientific curriculum vitae – ferenc krausz · 2020-06-07 · ultrafast dynamics at conical...

Wolfgang Domcke

Department ChemieTechnische Universität MünchenD-85747 Garching, Germany

Phone: + 49 89 289 13616Fax: + 49 89 289 13622Email: [email protected]://www.theo.chemie.tu-muenchen.de

Date and place of birth: February 17, 1948; Munich, GermanyCitizenship: GermanStatus: Married, three children

EDUCATION

1981

1980

1979

1977-1979

1976

1973-1975

1967-1973

Visiting Scientist, A. A. Noyes Laboratory, California Institute of Technology, Pasadena,CA, USA

Privatdozent, Department of Chemistry, University of Heidelberg

Habilitation, Department of Physics, University of Freiburg i. Br.

Research Assistant, Department of Physics, University of Freiburg i. Br.

Research Assistant, Technical University of Munich

Ph.D. study in theoretical physics (solid-state, surface and molecular physics) -Technical University of Munich, Institute of Theoretical Physics

Study of physics, Technical University of Munich, Germany

ACADEMIC CAREER

1999- Professor, Chair of Theoretical Chemistry, Technical University of Munich, Germany

1996-1999 Professor, Chair of Theoretical Chemistry, Heinrich Heine University, Düsseldorf,Germany

1986-1995 Associate Professor (C3) of Physical and Theoretical Chemistry, Technical University of Munich, Germany

1982-1985 Associate Professor (C2) of Theoretical Chemistry, University of Heidelberg, Germany

1

mailto:[email protected]

RESEARCH FOCUS

Main fields Excited-state electronic-structure theory of polyatomic molecules, dynamics of elementary photochemical processes, theory of femtosecond nonlinear optical spectroscopy

Other fields Vibronic-coupling effects in molecular spectroscopy, theory of electron transfer and molecular conductance, theory of electron-molecule collisions

Current interests

Ultrafast dynamics at conical intersections, photochemistry of hydrogen bonds in biomolecules (DNA and proteins), new methods for the calculation of time and frequency resolved spectra of complex systems

HONORS

Member of the International Academy of Quantum Molecular Science, 2003 Commemorative Medal of the Faculty of Mathematics and Physics, Charles

University, Prague, 2003 Gigaflops Performance Award (Cray Research), 1990

2

ISI Web of Science (updated July 1, 2007): Domcke W

W. DOMCKE LIST OF PUBLICATIONS PAGE 1

1. W. Domcke and P. FröbrichShell model theory of elastic scattering of nucleons by deformed nucleiZ. Physik 258, 1 (1973)

2. P. Fröbrich and W. DomckeThe spreading width of rotational doorway statesPhys. Lett. 45B, 451 (1973)

3. L. S. Cederbaum and W. DomckeOn the vibrational structure in photoelectron spectra by the method of Green's functionsJ. Chem. Phys. 60, 2878 (1974)

4. L. S. Cederbaum and W. DomckeAn analogue to Koopman's theorem for the problem ofvibrational structure in electron detachment spectraChem. Phys. Lett. 25, 357 (1974)

5. A. M. Bradshaw, L. S. Cederbaum, W. Domcke and U. KrausePlasmon effects in electron spectroscopy of graphite Proceedings of the IV International Conference on Vacuum Ultraviolet Radiation Physics, Vieweg, Braunschweig, p. 625 (1974)

6. A. M. Bradshaw, L. S. Cederbaum, W. Domcke and U. KrausePlasmon coupling to core hole excitations in carbonJ. Phys. C: Solid State Phys. 7, 4503 (1974)

7. W. Domcke and L. S. CederbaumOn the vibrational structure in inner-shell ionization spectra by a many-body approachChem. Phys. Lett. 31, 582 (1975)

8. L. S. Cederbaum, W. Domcke and W. von NiessenOn the controversial assignment of the ionization potentials of formaldehydeChem. Phys. Lett. 34, 60 (1975)

9. L. S. Cederbaum, W. Domcke and W. von NiessenA theoretical photoelectron spectrum of cyanogen by a Green's function methodChem. Phys. 10, 459 (1975)

10. L. S. Cederbaum, W. Domcke, W. von Niessen and W. BrenigOn the interpretation of the photoelectron spectrum of CO chemisorbed on NiZ. Physik B 21, 381 (1975)

11. A. M. Bradshaw, L. S. Cederbaum and W. DomckeUltraviolet photoelectron spectroscopy of gases adsorbed on metal surfacesReview article in "Structure and Bonding",Vol. 24, Springer-Verlag, Berlin, p. 133 (1975)


12. L. S. Cederbaum and W. DomckeA many-body approach to the vibrational structure in molecular electronic spectraI. TheoryJ. Chem. Phys. 64, 603 (1976)

13.W. Domcke and L. S. CederbaumA many-body approach to the vibrational structure in molecular electronic spectraII. Application to nitrogen, carbon monoxide and formaldehydeJ. Chem. Phys. 64, 612 (1976)

14.W. Domcke, L. S. Cederbaum, W. von Niessen and W. P. KraemerCalculation of the HeI photoelectron spectrum of CS including satellite linesChem. Phys. Lett. 43, 258 (1976)

15. L. S. Cederbaum and W. DomckeVibrational excitation of molecules by resonant electron scattering: Theory and application to benzeneZ. Physik A 277, 221 (1976)

16.W. von Niessen, L. S. Cederbaum, W. Domcke and G. H. F. DiercksenIonization potentials of HCN and HNC by a Green's function methodMol. Phys. 32, 1057 (1976)

17.W. von Niessen, G. H. F. Diercksen, L. S. Cederbaum and W. DomckeIonization potentials of ethylene, allene andbutatriene by a Green's function methodChem. Phys. 18, 469 (1976)

18.W.Domcke and L. S. CederbaumA simple formula for the vibrational structure of resonances in electron-molecule scatteringJ. Phys. B: Atom. Mol. Phys. 10, L47 (1977)

19. L. S. Cederbaum and W. DomckeTheoretical aspects of ionization potentials andphotoelectron spectroscopy: A Green's function approachReview article in "Advances in Chemical Physics"Vol. 36, p. 205 (1977)

20. L. S. Cederbaum, W. Domcke and W. von NiessenRadiative electron-attachment spectra of O3 and SO2: A theoretical investigationMol. Phys. 33, 1399 (1977)

21.W. Domcke, L. S. Cederbaum, W. von Niessen and G. H. F. DiercksenOn the photoelectron spectrum of PNJ. Electr. Spectrosc. 11, 239 (1977)

22. L. S. Cederbaum and W. DomckeLocalized and delocalized core holes and their interrelationJ. Chem. Phys. 66, 5084 (1977)


23.W. von Niessen, L. S. Cederbaum, W. Domcke and G. H. F. DiercksenMany-body calculations on molecules with second-row atoms: H2S and H2CSJ. Chem. Phys. 66, 4893 (1977)

24.W. von Niessen, W. Domcke, L. S. Cederbaum and W. P. KraemerIonization potentials and vibrational structure in photoelectron spectra by a Green's function method: trans-HNNH, cis-HNNH and 1,1-dihydrodiazine (H2NN)J. Chem. Phys. 67, 44 (1977)

25. L. S. Cederbaum, W. Domcke, W. von Niessen and W. P. KraemerA difficult assignment problem: The ionic states ofozone and sulphur dioxideMol. Phys. 34, 381 (1977)

26. L. S. Cederbaum, W. Domcke and W. von NiessenMany-body calculation of electron affinities:C2 and a prediction for P2

J. Phys. B: Atom. Mol. Phys. 10, 2963 (1977)

27. A. M. Bradshaw, W. Domcke and L. S. CederbaumIntrinsic and extrinsic plasmon coupling in x-ray photoemission from core states of adsorbed atomsPhys. Rev. B 16, 1480 (1977)

28. L. S. Cederbaum, J. Schirmer, W. Domcke and W. von NiessenComplete breakdown of the quasiparticle picture for inner valence electronsJ. Phys. B: Atom. Mol. Phys. 10, L549 (1977)

29.W. Domcke and L. S. CederbaumTheory of the vibrational structure of resonances in electron-molecule scatteringPhys. Rev. A 16, 1465 (1977)

30.W. Domcke and L. S. CederbaumVibronic coupling and symmetry breaking incore electron ionizationChem. Phys. 25, 189 (1977)

31. J. Schirmer, L. S. Cederbaum, W. Domcke and W. von NiessenStrong correlation effects in inner-valenceionization of N2 and COChem. Phys. 26, 149 (1977)

32. L. S. Cederbaum, W. Domcke, H. Köppel and W. von NiessenStrong vibronic coupling effects in ionizationspectra: The "mystery band" of butatrieneChem. Phys. 26, 169 (1977)


33.W. Domcke, L. S. Cederbaum, H. Köppel and W. von NiessenA comparison of different approaches to the calculationof Franck-Condon factors for polyatomic moleculesMol. Phys. 34, 1759 (1977)

34. H. Köppel, L. S. Cederbaum, W. Domcke and W. von NiessenThe Jahn-Teller effect in NH3

+

Mol. Phys. 35, 1283 (1978)

35.W. Domcke and L. S. CederbaumElectronic recoil effects in high-energy photoelectron spectroscopyJ. Electr. Spectrosc. 13, 161 (1978)

36.W. Domcke and L. S. CederbaumRemark on fixed-molecule high-energy photoelectron angular distributionsSurface Science 72, 223 (1978)

37. J. Schirmer, L. S. Cederbaum, W. Domcke and W. von NiessenComplete breakdown of the quasiparticle picture forinner-valence electrons: hydrogen cyanide and formic acidChem. Phys. Lett. 57, 582 (1978)

38. J. Schirmer, W. Domcke, L. S. Cederbaum and W. von NiessenBreakdown of the molecular orbital picture ofionization: CS, PN and P2

J. Phys. B 11, 1901 (1978)

39. H. Köppel, W. Domcke, L. S. Cederbaum and W. von NiessenVibronic coupling effects in the photoelectron spectrum of ethyleneJ. Chem. Phys. 69, 4252 (1978)

40.W. Domcke, L. S. Cederbaum, J. Schirmer, W. von Niessen and J. P. MaierBreakdown of the molecular orbital picture of ionization for inner-valence electrons: experimental and theoretical study of H2S and PH3

J. Electr. Spectrosc. 14, 59 (1978)

41.W. von Niessen, W. Domcke, L. S. Cederbaum and J. SchirmerInterpretation of the photoelectron spectrum of N2O4

J. Chem. Soc. Faraday Trans. II, 74, 1550 (1978)

42. L. S. Cederbaum, W. Domcke, J. Schirmer, W. von Niessen, G. H. F. Diercksen and W. P. KraemerCorrelation effects in the ionization of hydrocarbonsJ. Chem. Phys. 69, 1591 (1978)

43. L. S. Cederbaum, W. Domcke and H. KöppelJahn-Teller effect induced by non-degenerate vibrational modesChem. Phys. 33, 319 (1978)


44. L. S. Cederbaum, J. Schirmer, W. Domcke and W. von NiessenOn the adequacy of the molecular orbital picturefor describing ionization processesInt. J. Quant. Chem. 14, 593 (1978)

45.W. von Niessen, L. S. Cederbaum and W. DomckeOn Green's function methods for the study of ionic states in atom and moleculesReview article in "Excited states in Quantum Chemistry"Eds. C. A. Nicolaides and D. R. Beck,D. Reidel Publishing Company, Dordrecht, p. 183 (1978)

46.W. DomckeVibrational state dependence of the photoelectronangular a symmetry parameter caused by vibronic couplingPhysica Scripta 19, 11 (1979)

47. J. Schirmer, W. Domcke, L. S. Cederbaum, W. von Niessen and L. ÅsbrinkStrong correlation effects in the ionization of CS2

Chem. Phys. Lett. 61, 30 (1979)

48. H. Köppel, L. S. Cederbaum, W. Domcke and W. von NiessenVibronic coupling in linear molecules and linear-to-bent transitions: HCNChem. Phys. 37, 303 (1979)

49.W. Domcke, L. S. Cederbaum, J. Schirmer, W. von Niessen, C. E. Brion and K. H. TanExperimental and theoretical investigation of the completevalence shell ionization spectra of CO2 and N2OChem. Phys. 40, 171 (1979)

50.W. Domcke, L. S. Cederbaum, J. Schirmer and W. von NiessenNegative shake-up energy in core ionizationPhys. Rev. Lett. 42, 1238 (1979)

51.W. Domcke, L. S. Cederbaum, J. Schirmer and W. von NiessenNegative shake-up energy in core ionizationChem. Phys. 39, 149 (1979)

52.W. Domcke, L. S. Cederbaum and F. KasparThreshold phenomena in electron-molecule scattering: a non-adiabatic theoryJ. Phys. B 12, L359 (1979)

53. F. Kaspar, W. Domcke and L. S. CederbaumThe influence of finite lifetime of electronic states on the vibrational structure of molecular electronic spectraChem. Phys. 44, 33 (1979)


54. L. S. Cederbaum, W. Domcke, J. Schirmer and H. KöppelDynamical calculation of satellite intensitiesJ. Chem. Phys. 72, 1348 (1980)

55. L. S. Cederbaum, W. Domcke, J. Schirmer and W. von NiessenMany-body effects in valence and core photoionization of moleculesPhysica Scripta 21, 481 (1980)

56. C. H. Maier, L. S. Cederbaum and W. DomckeA spherical box approach to resonancesJ. Phys. B 13, L119 (1980)

57. A. M. Bradshaw, W. Eberhardt, H. J. Levinson, W. Domcke and L. S. CederbaumPhoton energy dependence of satellite line intensityin the photoelectron spectrum of acetyleneChem. Phys. Lett. 70, 36 (1980)

58. L. S. Cederbaum, W. Domcke and J. SchirmerMany-body theory of core holesPhys. Rev. A 22, 206 (1980)

59. E. Haller, L. S. Cederbaum, W. Domcke and H. KöppelTwo-mode Jahn-Teller effect in NH3

+

Chem. Phys. Lett. 72, 427 (1980)

60.W. von Niessen, L. S. Cederbaum, W. Domcke and J. SchirmerPhenomena in photoelectron spectroscopy and their theoretical calculationReview article in "Computational Methods in Chemistry",Ed. J. Bargon, Plenum Press, New York, p. 65 (1980)

61.W. Domcke and L. S. CederbaumVibration-induced narrowing of electronscattering resonances near thresholdJ. Phys. B 13, 2829 (1980)

62. L. S. Cederbaum, E. Haller and W. DomckeEffective single-mode hamiltonian for the calculation of multi-mode Jahn-Teller band shapesSolid State Comm. 35, 879 (1980)

63. H. Köppel, E. Haller, L. S. Cederbaum and W. DomckeJahn-Teller effect for very strong couplingMol. Phys. 41, 669 (1980)

64. E. Haller, L. S. Cederbaum and W. DomckeThe E x (ε + ε) Jahn-Teller effectMol. Phys. 41, 1291 (1980)


65. R. Unwin, I. Khan, N. V. Richardson, A. M. Bradshaw,L. S. Cederbaum and W. DomckeThe effect of a resonance on vibrational structurein the photoelectron spectrum of acetyleneChem. Phys. Lett. 77, 242 (1981)

66.W. Domcke and L. S. CederbaumOn the interpretation of low-energy electron-HClscattering phenomenaJ. Phys. B 14, 149 (1981)

67. H. Köppel, W. Domcke and L. S. CederbaumTheory of vibronic coupling in linear moleculesJ. Chem. Phys. 74, 2945 (1981)

68. P. W. Langhoff, S. R. Langhoff, T. N. Rescigno, J. Schirmer,L. S. Cederbaum, W. Domcke and W. von NiessenTheoretical studies of inner-valence-shell photoionization in N2 and COChem. Phys. 58, 71 (1981)

69. J. P. D. Cook, M. J. White, C. E. Brion, W. Domcke,J. Schirmer, L. S. Cederbaum and W. von NiessenOn the valence shell binding energy spectrum of carbonyl sulphideJ. Electr. Spectrosc. 22, 261 (1981)

70.W. von Niessen, L. S. Cederbaum, W. Domcke and G. H. F. DiercksenGreen's function calculations on the completevalence ionization spectra of HF, HCl, HBr and HIChem. Phys. 56, 43 (1981)

71.W. Domcke, H. Köppel and L. S. CederbaumSpectroscopic effects of conical intersections of molecular potential energy surfacesMol. Phys. 43, 851 (1981)

72.W. DomckeAnalytic theory of resonances, virtual states and bound states in electron-molecule scattering and related processesJ. Phys. B 14, 4889 (1981)

73. L. S. Cederbaum and W. DomckeLocal against non-local complex potential inresonant electron-molecule scatteringJ. Phys. B 14, 4665 (1981)

74. L. S. Cederbaum, H. Köppel and W. DomckeMulti-mode vibronic coupling effects in moleculesInt. J. Quant. Chem. S 15, 251 (1981)


75. H. Köppel, L. S. Cederbaum and W. DomckeStrong nonadiabatic effects and conical intersections in molecular spectroscopy and unimolecular decay: C2H4

+

J. Chem. Phys. 77, 2014 (1982)

76.W. Domcke and L. S. CederbaumTheoretical methods for low-energy electron-molecule scatteringin: "Physics of Electronic and Atomic Collisions",Ed. S. Datz, North Holland, Amsterdam, p. 569 (1982)

77. H. Köppel, L. S. Cederbaum and W. DomckeStrong non-Condon effects induced by electron correlation: N2O+

Chem. Phys. 69, 175 (1982)

78.W. DomckeCalculation of S-matrix poles using the Schwinger variational principleJ. Phys. B 15, 2675 (1982)

79.W. Domcke and L. S. CederbaumDynamical theory of resonant electron-molecule scattering near thresholdin: "Electron-Atom and Electron-Molecule Collisions",Ed. J. Hinze, Plenum Press, New York, p. 255 (1983)

80.W. DomckeAnalytic theory of resonances and bound states near Coulomb thresholdsJ. Phys. B 16, 359 (1983)

81. M. Berman, L. S. Cederbaum and W. DomckeAnalysis of the ambiguities in the definition of the local complex potential in resonant electron-molecule scatteringJ. Phys. B 16, 875 (1983)

82. H. Köppel, L. S. Cederbaum, W. Domcke and S. S. ShaikSymmetry breaking and non-Born-Oppenheimer effects in radical cationsReview article in Angew. Chem. 95, 221 (1983)Angew. Chem. Int. Ed. 22, 210 (1983)

83. M. Berman, H. Estrada, L. S. Cederbaum and W. DomckeNuclear dynamics in resonant electron-molecule scattering beyond the local approximation: The 2.3 eV shape resonance in N2

Phys. Rev. A 28, 1363 (1983)

84. H. Estrada, M. Berman, L. S. Cederbaum and W. DomckeTheoretical study of electron transmission through N2

Chem. Phys. Lett. 97, 352 (1983)

85.W. DomckeProjection-operator approach to potential scatteringPhys. Rev. A 28, 2777 (1983)


86. M. Ohno and W. DomckeTheory of resonance and threshold effects in theelectronic excitation of molecules by electron impactPhys. Rev. A 28, 3315 (1983)

87. H. Estrada and W. DomckeAnalytic properties of the S matrix for a simple model of fixed-nuclei electron-polar molecule scatteringJ. Phys. B 17, 279 (1984)

88. H. Köppel, W. Domcke and L. S. CederbaumMulti-mode molecular dynamics beyond theBorn-Oppenheimer approximationReview article in "Advances in Chemical Physics"Vol. 57, p. 59 (1984)

89. M. Berman and W. DomckeProjection-operator calculations for shape resonances:a new method based on the optical potential approachPhys. Rev. A 29, 2485 (1984)

90.W. Domcke, M. Berman, H. Estrada, C. Mündel and L. S. CederbaumAspects of nuclear dynamics in short-lived negative ion statesJ. Phys. Chem. 88, 4862 (1984)

91.W. Domcke and C. MündelCalculation of cross sections for dissociative attachment and vibrational excitation in HCl beyond the local complex potential approximation in "Wavefunctions and Mechanisms from Electron Scattering Processes", Eds. F. A. Gianturco and G. Stefani, Springer Lecture Notes in Chemistry, Vol. 35, p. 136 (1984)

92. M. Berman and W. DomckeProjection-operator calculations for molecular shape resonances in the optical potential approach in "Wavefunctions and Mechanisms from Electron Scattering Processes", Eds. F. A. Gianturco and G. Stefani, Springer Lecture Notes in Chemistry, Vol. 35, p. 90 (1984)

93. C. Mündel and W. DomckeNuclear dynamics in electron-molecule scattering beyond the local approximation: model calculations on dissociative attachment and vibrational excitationJ. Phys. B 17, 3593 (1984)

94. M. Berman and W. DomckeDirect calculation of complex resonance poles in electron-molecule scattering using separable T-matrix expansionsJ. Phys. B 17, L453 (1984)


95. H. Köppel, L. S. Cederbaum and W. DomckeStrong nonadiabatic effects in C2D4

+

Chem. Phys. Lett. 110, 469 (1984)

96. J. Senekowitsch, P. Rosmus, W. Domcke and H.-J. WernerAn accurate potential energy function of the H2

- ion at large internuclear distancesChem. Phys. Lett. 111, 211 (1984)

97. M. Berman, C. Mündel and W. DomckeProjection-operator calculations for molecular shape resonances: the 2Σu

+ resonance in electron-hydrogen scatteringPhys. Rev. A 31, 641 (1985)

98. C. Mündel, M. Berman and W. DomckeNuclear dynamics in electron-molecule scatteringbeyond the local approximation: Vibrational excitationand dissociative attachment in H2 and D2

Phys. Rev. A 32, 181 (1985)

99. H. Estrada and W. DomckeOn the virtual-state effect in low-energy electron-CO2 scatteringJ. Phys. B 18, 4469 (1985)

100.M. Berman, C. Mündel and W. DomckeProjection-operator calculations for molecular shape resonances: the 2Σu

+ resonance in electron-hydrogen scatteringPhys. Rev. A 31, 641 (1985)

101.W. Domcke and C. MündelCalculation of cross sections for vibrational excitation and dissociative attachment in HCl and DCl beyond the local-complex-potential approximationJ. Phys. B 18, 4491 (1985)

102.W. Domcke, M. Berman, C. Mündel and H.-D. MeyerDirect calculation of complex resonance poles usingseparable expansions of the potential: Application tothe 2Σu

+ shape resonance in electron-H2 scatteringPhys. Rev. A 33, 222 (1986)

103.H. Estrada, L. S. Cederbaum and W. DomckeVibronic coupling of short-lived electronic statesJ. Chem. Phys. 84, 152 (1986)

104.L. S. Cederbaum, W. Domcke, J. Schirmer and W. von NiessenCorrelation effects in the ionization of molecules:


Breakdown of the molecular orbital pictureReview article in "Advances in Chemical Physics"Vol. 65, p. 115 (1986)

105.W. Domcke and C. MündelCollision dynamics with nonlocal potentialsin "Electronic and Atomic Collisions",Ed. D. C. Lorents, North-Holland, Amsterdam, p. 195 (1986)

106.C. Mündel and W. DomckeAnalytic expressions for the matrix elements of the Morse Green's function with Morse wave functionsChem. Phys. 105, 137 (1986)

107.W. DomckeThreshold phenomena in electron-molecule collisionsin "Swarm Studies and Inelastic Electron-Molecule Collisions", Eds. L.C. Pitchford et al.,Springer, New York, p. 205 (1987)

108.A. L. Sobolewski and W. DomckeResonances in molecular photoionization. I. Model calculations and analysis of general phenomenaJ. Chem. Phys. 86, 176 (1987)

109.W. Domcke, H. Köppel and L. S. CederbaumConical intersections and ultrafast radiationless decayin "Stochasticity and Intramolecular Redistribution of Energy", Eds. R. Lefebvre and S. Mukamel,Reidel, Dordrecht, p. 217 (1987)

110.W. Domcke and H. KöppelModel calculation on the pump-probe measurement of ultrafast electronic population decay in polyatomic moleculesChem. Phys. Lett. 140, 133 (1987)

111.W. Domcke, C. Mündel and L. S. CederbaumCollision dynamics with nonlocal complex potentialsComments At. Mol. Phys. 20, 293 (1987)

112.A. L. Sobolewski and W. DomckeResonances in molecular photoionization.III. Multi-channel extension and application to polyatomic moleculesJ. Chem. Phys. 88, 5571 (1988)

113.W. Domcke and H. EstradaFriction and memory effects in the dynamics of short-lived negative ionsJ. Phys. B 21, L 205 (1988)

114.H. Köppel, L. S. Cederbaum and W. DomckeInterplay of Jahn-Teller and pseudo-Jahn-Teller vibronic dynamics


in the benzene cationJ. Chem. Phys. 89, 2023 (1988)

115.G. Stock and W. DomckeModel studies on the time-resolved measurement of excited-state vibrational dynamics and vibronic couplingChem. Phys. 124, 227 (1988)

116.R. Schneider and W. DomckeS1 - S2 conical intersection and ultrafastS2 → S1 internal conversion in pyrazineChem. Phys. Lett. 150, 235 (1988)

117.W. Domcke, A. L. Sobolewski and S. H. LinResonances in molecular photoionization.IV. Theory of one-color and two-color near-threshold photoionization of moleculesJ. Chem. Phys. 89, 6209 (1988)

118.H. Estrada and W. DomckeNon-Markovian dynamics of electron-molecule collision complexesPhys. Rev. A 40, 1262 (1989)

119.G. Stock, R. Schneider and W. DomckeTheoretical studies on the femtosecond real-time measurement of ultrafast electronic decay in polyatomic moleculesJ. Chem. Phys. 90, 7184 (1989)

120.R. Schneider and W. DomckeSurface-hopping-induced femtosecond vibrationaldephasing in strongly vibronically coupled systemsChem. Phys. Lett. 159, 61 (1989)

121.A. Staib, W. Domcke and A. L. SobolewskiMQDT analysis of radiationless decay rates ofautoionizing Rydberg states of polyatomic moleculesChem. Phys. Lett. 162, 336 (1989)

122.R. Schneider, W. Domcke and H. KöppelAspects of dissipative electronic and vibrationaldynamics of strongly vibronically coupled systemsJ. Chem. Phys. 92, 1045 (1990)

123.W. DomckeThreshold phenomena in low-energy electron-polar-molecule collisions: the nonlocal resonance model


In: "Aspects of Electron-Molecule Scattering and Photoionization", Ed. A. Herzenberg, AmericanInstitute of Physics, New York, p. 169 (1990)

124.A. Staib, W. Domcke and A. L. SobolewskiJahn-Teller effect in Rydberg series: A multi-state vibronic coupling problemZ. Physik D 16, 49 (1990)

125.P. L. Gertitschke and W. DomckeThreshold peaks in the vibrational excitation ofmolecules by electron impact: A time-dependent viewZ. Physik D 16, 189 (1990)

126.G. Stock and W. DomckeTheory of femtosecond pump-probe spectroscopy ofultrafast internal conversion processes in polyatomic moleculesJ. Opt. Soc. America B 7, 1970 (1990)

127.A. Staib and W. DomckeAnalysis of the Jahn-Teller effect in the np2E' Rydberg series of H3 and D3

Z. Physik D 16, 275 (1990)

128.G. Stock and W. DomckeTheory of resonance Raman scattering and fluorescence from strongly vibronically coupled excited states of polyatomic moleculesJ. Chem. Phys. 93, 5496 (1990)

129.J. Eiding, R. Schneider, W. Domcke, H. Köppel and W. von NiessenAb initio investigation of the multi-mode dynamical Jahn-Teller effect in the X2E1g state of the benzene cationChem. Phys. Lett. 177, 345 (1991)

130.M. Seel and W. DomckeModel studies on femtosecond time-resolved ionization spectroscopy of excited-state vibrational dynamics and vibronic couplingChem. Phys. 151, 59 (1991)

131.A. Staib and W. DomckeJahn-Teller coupling in Rydberg states of benzeneJ. Chem. Phys. 94, 5402 (1991)

132.J. Eiding, W. Domcke, H. Huber and H.-P. SteinrückJahn-Teller effect of the 2e2g orbital of chemisorbed benzeneChem. Phys. Lett. 180, 133 (1991)

133.W. DomckeTheory of resonance and threshold effects in electron-molecule collisions: the projection-operator approach


Physics Reports 208, 97 (1991)

134.A. L. Sobolewski and W. DomckePhotophysically relevant potential energy functions of low-lying singlet states of benzene,pyridine and pyrazine: an ab initio study Chem. Phys. Lett. 180, 381 (1991)

135.A. Staib, W. Domcke and A. L. SobolewskiVibronic coupling in Rydberg series of linear moleculesChem. Phys. 156, 21 (1991)

136.P. L. Gertitschke and W. DomckeFriction in dissociative attachmentJ. Phys. B 24, L 367 (1991)

137.M. Seel and W. DomckeFemtosecond time-resolved ionization spectroscopyof ultrafast internal-conversion dynamics in polyatomic molecules: theory and computational studiesJ. Chem. Phys. 95, 7806 (1991)

138.G. Stock and W. DomckeOn the detection of ultrafast molecular excited-state dynamics with time- and frequency-resolved pump-probe spectroscopyPhys. Rev. A 45, 3032 (1992)

139.J. Eiding and W. DomckePerturbation of the Jahn-Teller effect by partial isotopic substitution: multi-mode vibronic coupling in the X2E1g and B2E2g states of 1,4-C6H4D2

+

Chem. Phys. 163, 133 (1992)

140.C. Woywod and W. DomckeTheoretical study of the photoelectron spectrum of alleneChem. Phys. 162, 349 (1992)

141.L. Seidner, G. Stock, A. L. Sobolewski and W. DomckeAb initio characterization of the S1-S2 conical intersection in pyrazine and calculation of spectraJ. Chem. Phys. 96, 5298 (1992)

142.G. Stock, C. Woywod and W. DomckeModel study on the real-time detection of ultrafast nonadiabatic dynamics associated with the Wulf-Chappuis bands of ozoneChem. Phys. Letters 200, 163 (1992)

143.P. L. Gertitschke and W. DomckeTime-dependent wave-packet description of dissociative electron attachment Phys. Rev. A 47, 1031 (1993)


144.W. Domcke, A. L. Sobolewski and C. WoywodInternal conversion funnel in benzene and pyrazine:adiabatic and diabatic representationChem. Phys. Letters 203, 220 (1993)

145.M. Winterstetter and W. DomckePath-integral approach to resonant electron-molecule scatteringPhys. Rev. A 47, 2838 (1993)

146.L. Seidner, W. Domcke and W. von NiessenX2Ag - A2B1g conical intersection in the pyrazine cation and its effect on the photoelectron spectrumChem. Phys. Letters 205, 117 (1993)

147.A. Staib and W. DomckeVibronic coupling in the pE" Rydberg series of NH3

Chem. Phys. Letters 204, 505 (1993)

148.A. L. Sobolewski, C. Woywod and W. DomckeAb initio investigation of potential-energy surfaces involved in the photophysics of benzene and pyrazine J. Chem. Phys. 98, 5627 (1993)

149.P.L. Gertitschke and W. DomckeSystematically improved local complex potential approximation for the dynamics of electron-molecule collision complexesJ. Phys. B 26, 2927 (1993)

150.A. L. Sobolewski and W. DomckeEvidence for the need of a non-Born-Oppenheimer description of excited-state hydrogen transferChem. Phys. Letters 211, 82 (1993)

151.M. Seel and W. DomckeFemtosecond time-resolved ionization spectroscopyof polyatomic moleculesin "Ultrafast Phenomena VIII", Eds. J.-L. Martin et al., Springer, Berlin, p.76 (1993)

152.G. Stock and W. DomckeFemtosecond spectroscopy of ultrafast nonadiabatic excited-state dynamics on the basis of ab initio potential-energy surfaces: the S2 state of pyrazineJ.Phys.Chem. 97, 12466 (1993)

153.M. Winterstetter and W. DomckePath-integral approach to resonant electron-molecule scattering. II. Second-order cumulant approximation and multi-mode applicationsPhys. Rev. A 48, 4272 (1993)


154.W. Domcke and C. WoywodDirect construction of diabatic wave functions in the CASSCF approach: application to the 1A2 - 1B1 conical intersection in ozoneChem. Phys. Letters 216, 362 (1993)

155.C. Woywod, W. Domcke, A. L. Sobolewski and H. J. WernerCharacterization of the S1-S2 conical intersection in pyrazine by ab initio multiconfiguration self-consistent-field and multireference configuration-interaction calculationsJ. Chem. Phys. 100, 1400 (1994)

156.S. Krempl, M. Winterstetter, H. Plöhn and W. DomckePath-integral treatment of multi-mode vibronic couplingJ. Chem. Phys. 100, 926 (1994)

157.A. L. Sobolewski and W. DomckeTheoretical investigation of potential-energy surfaces relevant for excited-state hydrogen transfer in o-hydroxybenzaldehydeChem. Phys. 184, 115 (1994)

158.P. L. Gertitschke and W. DomckeTime-dependent wave-packet dynamics with memory:the electron-HCl collision complexZ. Physik D 31, 171 (1994)

159.L. Seidner and W. DomckeMicroscopic modelling of photoisomerization and internal-conversion dynamicsChem. Phys. 186, 27 (1994)

160.W. Domcke, C. Woywod and M. StengleDiabatic CASSCF orbitals and wave funtionsChem. Phys. Letters 226, 257 (1994)

161.L. Seidner, G. Stock and W. DomckeModel studies on femtosecond spectroscopy of multidimensional photoisomerization and internal-conversion dynamics: a nonperturbative approachChem. Phys. Letters 228, 665 (1994)

162.G. Stock, L. Seidner and W. DomckeFemtosecond spectroscopy of nonadiabatic photoisomerization processes: semiclassical modellingin "Ultrafast Phenomena IX", Eds. P. F. Barbara et al., Springer, Berlin, p. 512 (1994)

163.J. Horácek and W. DomckeCalculation of dissociative electron attachmentand vibrational excitation cross section of HBrChem. Phys. Letters 234, 304 (1995)


164.B. Wolfseder and W. DomckeMulti-mode vibronic coupling with dissipation:application of the Monte Carlo wave-function propagation methodChem. Phys. Letters 235, 370 (1995)

165.M. Winterstetter and W. DomckeRecursive evaluation of the real-time path integral for dissipative systems: the spin-boson modelChem. Phys. Letters 236, 445 (1995)

166.S. Krempl, M. Winterstetter and W. DomckePath-integral treatment of multi-mode vibronic coupling. II. Correlation expansion of class averagesJ. Chem. Phys. 102, 6499 (1995)

167.A. L. Sobolewski and W. DomckeAb initio studies of reaction paths in excited-state hydrogen-transfer processesin "The Reaction Path in Chemistry: Current Approaches and Perspectives",Ed. D. Heidrich, Kluwer, p. 257 (1995)

168.L. Seidner, G. Stock and W. DomckeNonperturbative approach to femtosecond spectroscopy: general theory and application to multidimensional nonadiabatic photoisomerization processesJ. Chem. Phys. 103, 3998 (1995)

169.H. Plöhn, S. Krempl, M. Winterstetter and W. DomckePath-integral treatment of the real-time dynamicsof few-mode spin-boson modelsChem. Phys. 200, 11 (1995)

170.G. Stock, C. Woywod, W. Domcke, T. Swinney and B.S. HudsonResonance Raman spectroscopy of the S1 and S2 states of pyrazine: experiment and first principles calculation of spectra J. Chem. Phys. 103, 6851 (1995)

171.M. Thoss and W. DomckeA model for the quantum dynamics of Rydberg statesof large moleculesChem. Phys. Letters 245, 364 (1995)

172.J. Horácek and W. DomckeCalculation of cross sections for vibrational excitation and dissociative attachment in electron collisions with HBr and DBrPhys. Rev. A 53, 2262 (1996)

173.A. L. Sobolewski and W. DomckeCharge transfer in aminobenzonitriles: do they twist?Chem. Phys. Letters 250, 428 (1996)


174.S. Krempl, W. Domcke and M. WinterstetterReal-time path-integral approach for general two-state multi-mode vibronic-coupling modelsChem. Phys. 206, 63 (1996)

175.B. Wolfseder and W. DomckeIntramolecular electron-transfer dynamics in the inverted regime:quantum mechanical multi-mode model including dissipationChem. Phys. Lett. 259, 113 (1996)

176.A. L. Sobolewski and W. DomckePromotion of intramolecular charge transfer in dimethylamino derivatives:twisting versus acceptor-group rehybridizationChem. Phys. Lett. 259, 119 (1996)

177.G. Stock , C. Woywod and W. DomckeUltrafast non-Born-Oppenheimer dynamics detected by resonance Raman spectroscopy: a case study on pyrazinein Proceed. of the XVth Int. Conf. on Raman Spectrosc., Eds. S. A. Asherand P. B. Stein, Wiley, N. Y., p. 58 (1996)

178.M. Thoss and W. DomckeModel study of near-threshold photoionization of large molecules:the effect of vibrational relaxationJ. Chem. Phys. 106, 3174 (1997)

179.W. Domcke and G. StockTheory of ultrafast nonadiabatic excited-state processesand their spectroscopic detection in real timeReview article in "Advances of Chemical Physics", Vol. 100, 1 (1997)

180.A. L. Sobolewski and W. DomckeMechanism of photoinduced intramolecular charge transferin aminobenzethynes: an ab initio studyJ. Photochem. Photobiol. 105, 325 (1997)

181.B. Wolfseder, L. Seidner, G. Stock and W. DomckeFemtosecond pump-probe spectroscopy of electron-transfer systems:a nonperturbative approachChem. Phys. 217, 275 (1997

182.C. Woywod, M. Stengle, W. Domcke, H. Floethmann and R. SchinkePhotodissociation of ozone in the Chappuis band.I. Electronic-structure calculationsJ. Chem. Phys. 107, 7282 (1997)

183.H. Floethmann, R. Schinke, C. Woywod, M. Stengle and W. Domcke Photodissociation of ozone in the Chappuis band.II. Time-dependent wave-packet calculations and interpretation of diffuse vibrational structures


J. Chem. Phys. 107, 7296 (1997)

184.J. Horácek, W. Domcke and H. NakamuraElectron attachment and vibrational excitation in hydrogen iodide:calculations based on the nonlocal resonance modelZ. Physik D 42, 181 (1997)

185.H. Köppel and W. DomckeVibronic dynamics of polyatomic moleculesReview article in “Encyclopedia of Computational Chemistry“,Ed. P. von Rague Schleyer, Wiley, N. Y. (1998)

186.H. Plöhn, M. Thoss, M. Winterstetter and W. DomckeEffect of a thermal bath on electronic resonance decay:a numerical path-integral studyPhys. Rev. A 58, 1152 (1998)

187.A. L. Sobolewski, W. Sudholdt and W. DomckeAb initio investigation of reaction pathways for intramolecular charge transfer in dimethylanilino derivativesJ. Phys. Chem. A 102, 2716 (1998)

188.A. L. Sobolewski and W. DomckeAb initio study of excited-state intramolecular proton dislocation in salicylic acidChem. Phys. 232, 257 (1998)

189.M. Thoss and W. DomckeTheory of vibrational relaxation processes in resonant collisions of low-energy electrons with large moleculesJ. Chem. Phys. 109, 6577 (1998)

190.M. Cízek, J. Horácek and W. DomckeNuclear dynamics of the H2

- collision complex beyond the local approximation: associative detachment and dissociative attachment to rotationally and vibrationally excited moleculesJ. Phys. B 31, 2571 (1998)

191.B. Wolfseder, L. Seidner, W. Domcke, G. Stock, M. Seel, S. Engleitner and W. ZinthVibrational coherence effects in the ultrafast electron-transfer dynamics of oxazine 1 in N,N-dimethylaniline: simulation of a femtosecond pump-probe experimentChem. Phys. 233, 323 (1998)

192.H. Flöthmann, R. Schinke, C. Woywod and W. DomckePhotodissociation of ozone in the Chappuis band. III. Product state distributionsJ. Chem. Phys. 109, 2680 (1998)


193.J. Horácek, M. Cízek and W. DomckeGeneralization of the nonlocal resonance model for low-energy electron collisions with hydrogen halides: variable threshold exponentTheor. Chem. Acc. 100, 31 (1998)

194.W. Domcke, L. Seidner and G. StockConical Intersections and Femtosecond Dynamics in “Ultrafast Phenomena XI“, Eds. T. Elsässer et al., Springer, Berlin, p. 491 (1998)

195.S. Engleitner, M. Seel, B. Wolfseder, G. Stock, W. Domcke and W. ZinthModulation of ultrafast electron transfer dynamics by wave packet motion in oxazine 1in “Ultrafast Phenomena XI“, Eds. T. Elsässer et al., Springer, Berlin, p. 630 (1998)

196.W. Sudholt, A. L. Sobolewski and W. DomckeAb initio study of the amino group twisting and wagging reaction paths in the intramolecular charge transfer of 4-(N,N-dimethylamino)benzonitrileChem. Phys. 240, 9 (1999)

197.A. L. Sobolewski and W. DomckeOn the mechanism of rapid nonradiative decay in intramolecularly hydrogen-bonded π systemsChem. Phys. Lett. 300, 533 (1999)

198.A. L. Sobolewski and W. DomckePhotohysics of malonaldehyde: an ab initio studyJ. Phys. Chem. A103, 4494 (1999)

199.M. Cízek, J. Horácek and W. DomckeAssociative detachment, dissociative attachment and vibrational excitation of HCl by low-energy electronsPhys. Rev. A 60, 2873 (1999)

200.A. L. Sobolewski and W. DomckePotential-energy function for intramolecular proton transfer in the malonaldehyde cationChem. Phys. Lett. 310, 548 (1999)

201.A. L. Sobolewski and W. DomckeAb initio potential-energy functions for excited-state intramolecular proton transfer: a comparative study of o-hydroxybenzaldehyde, salicylic acid and 7-hydroxy-1-indanonePhys. Chem. Chem. Phys. 1, 3065 (1999)

202.A. L. Sobolewski and W. DomckeAb initio investigations on the photophysics of indoleChem. Phys. Lett. 315, 293 (1999)


203.W. Sudholt, A. Staib, A. L. Sobolewski and W. DomckeMolecular dynamics simulations of solvent effects in the intramolecular charge transfer of 4-(N,N-dimethylamino)benzonitrilePhys. Chem. Chem. Phys. 2, 4341 (2000)

204.R. P. Krawczyk, K. Malsch, G. Hohlneicher, R. C. Gillen and W. Domcke11Bu-21Ag conical intersection in trans-butadiene: ultrafast dynamics and optical spectraChem. Phys. Lett. 320, 535 (2000)

205.M. Allan, M. Cizek, J. Horacek and W. DomckeElectron scattering in cooled HCl: boomerang structures and outer-wellresonances in elastic and vibrational excitation cross sectionsJ. Phys. B 33, L209 (2000)

206.A.L. Sobolewski and W. DomckePhotoejection of electrons from pyrrole into an aquaeous environment:ab initio results on pyrrole-water clustersChem. Phys. Lett. 321, 479 (2000)

207.A. Kühl and W. DomckeEffect of a dissipative environment on the dynamics at a conical intersectionChem. Phys. 259, 227 (2000)

208.A. L. Sobolewski and W. DomckeConical intersections induced by repulsive 1πσ* states in planar organicmolecules: malonaldehyde, pyrrole and chlorobenzene as photochemical model systemsChem. Phys. 259, 181 (2000)

209.A. L. Sobolewski and W. DomckePhotoinduced charge separation in indole-water clustersChem. Phys. Lett. 329, 130 (2000)

210.M. Cizek, J. Horacek, A.- Ch. Sergenton, D. Popovic, M. Allan,W. Domcke, T. Leininger and F.X. GadeaInelastic low-energy collisions with the HBr and DBr molecules:experiment and theoryPhys. Rev. A 63, 062710 (2001)

211.W. DomckeFemtosecond dynamics at conical intersectionsin “Femtochemistry”, Eds. C.F. De Schreyver et al., Wiley-VCH, Weinheim, p.133 (2001)

212.W. Domcke and A.L. Sobolewski Photolysis of heterocycles in water: ab initio studies on the photochemistry of pyrrole-water and indole-water clusters in “The Physics and Chemistry of Clusters”,


Nobel Symposia Series, Vol. 117,Eds. E.E.B. Campbell and M. Larsson, World Scientific,Singapore, p. 169 (2001)

213.B. Ostojic and W. Domcke Ab initio investigation of the potential energy surfaces involved in the photophysics of s-trans-1,3-butadieneChem. Phys. 269, 1 (2001)

214.D. Egorova, A. Kühl and W. DomckeModeling of ultrafast electron-transfer dynamics: multi-level Redfield theory and validity of approximationsChem. Phys. 268, 105 (2001)

215.A.L. Sobolewski and W. DomckePhotoinduced electron and proton transfer in phenol and its clusters with water and ammoniaJ. Phys. Chem. A 105, 9275 (2001)

216.R.C. Gillen, B. Ostojic and W. DomckeTheoretical investigation of 2 2

g uA X+Σ − Π vibronic coupling and ultrafast internal conversion dynamics in the acetylene cationChem. Phys. 272, 1 (2001)

217.A.K. Belyaev, A.S. Tiukanov and W. DomckeGeneralized diatomics-in-molecules method for polyatomic anionsPhys.Rev. A 65, 012508 (2002)

218.A.L. Sobolewski and W. DomckeHydrated hydronium: a cluster model of the solvated electron?Phys. Chem. Chem. Phys. 4, 4 (2002)

219.A. Kühl and W. DomckeMulti-level Redfield description of the dissipative dynamics atconical intersectionsJ. Chem. Phys. 116, 263 (2002)

220.A.L. Sobolewski and W. DomckeAb initio investigation of the structures and spectroscopy of hydronium-water clustersJ. Phys. Chem. A 106, 4185 (2002)

221.V. A. Ermoshin, A.L. Sobolewski and W. DomckeDevelopment of an effective single-electron model of the electronic structure of hydronium and hydronium-water clustersChem. Phys. Lett. 356, 556 (2002)

222.M.F. Gelin, A.V. Pisliakov and W. DomckeTime and frequency gated spontaneous emission as a tool for studying vibrational dynamics in the excited state


Phys. Rev. A 65, 062507 (2002)

223.A.L. Sobolewski, W. Domcke, C. Dedonder-Lardeux and C. JouvetExcited-state hydrogen detachment and hydrogen transfer driven by repulsive 1πσ* states: A new paradigm for nonradiative decay in aromatic biomoleculesPhys. Chem. Chem. Phys. 4, 1093 (2002)

224.L.V. Poluyanov and W. DomckeFour-channel semiclassical S matrix for a Σ+-Π-Σ--type conicalintersection in triatomic systemsChem. Phys. 279, 215 (2002)

225.M. Cizek, J. Horacek, M. Allan and W. DomckeResonance and threshold phenomena in low-energy electron collisions with hydrogen halides: new experimental and theoretical resultsCzech. J. Phys. 52, 1057 (2002)

226.A.L. Sobolewski and W. DomckeOn the mechanism of nonradiative decay of DNA bases: ab initio and TDDFT results for the the excited states of 9H-adenineEur. J. Phys. D 20, 369 (2002)

227.A.L. Sobolewski and W. DomckeAb initio reaction paths and potential-energy functions for excited-state intra- and intermolecular hydrogen-transfer processesin “Ultrafast Hydrogen Bonding Dynamics and Proton Transfer Processes”, Eds. T. Elsaesser and H.J. Bakker, Kluwer, Dordrecht, p. 93 (2002)

228.A.L. Sobolewski and W. DomckePhotochemistry of HCl(H2O)4: a cluster model of the photodetachment of the chloride anion in waterJ. Phys. Chem. A 107, 1557 (2003)

229.M.F. Gelin, A.V. Pisliakov, D. Egorova and W. DomckeA simple model for the calculation of nonlinear optical response functions and femtosecond time-resolved spectraJ. Chem. Phys. 118, 5287 (2003)

230.C. Woywod, S. Scharfe, R.P. Krawczyk, W. Domcke and H. KöppelTheoretical investigation of Jahn-Teller and pseudo-Jahn-Teller interactions in the ammonia cationJ. Chem. Phys. 118, 5880 (2003)

231.A.L. Sobolewski and W. DomckeAnionic water clusters with large electron binding energies and their electronic spectra: (H2O)11

- and (H2O)14-


Phys. Chem. Chem. Phys. 5, 1130 (2003)

232.A.V. Pisliakov, M.F. Gelin and W. DomckeOn the detection of electronic and vibrational coherence effects in electron-transfer systems by femtosecond time-resolved fluorescence spectroscopyJ. Phys. Chem. A 107, 2657 (2003)

233.R.P. Krawczyk, A. Viel, U. Manthe and W. DomckePhotoinduced dynamics of the valence states of ethene: a six-dimensional potential-energy surface of three electronic states with several conical intersectionsJ. Chem. Phys. 119, 1397 (2003)

234.A.Viel, R.P. Krawczyk, U. Mante and W. DomckeThe sudden-polarization effect and its role in the ultrafast photochemistry of etheneAngew. Chemie, Int. Ed. Engl. 42, 3434 (2003)

235.D. Egorova, M. Thoss, W. Domcke and H. WangModeling of ultrafast electron-transfer processes: validity of multi-level Redfield-theoryJ. Chem. Phys. 119, 2761 (2003)

236.A.L. Sobolewski and W DomckeAb initio study of the excited-state coupled electron-proton transferin the 2-aminopyridine dimerChem. Phys. 294, 73 (2003)

237.M. Cizek, J. Horacek, M. Allan, I.I. Fabrikant and W. DomckeVibrational excitation of hydrogen fluoride by low-energy electrons:Theory and experimentJ. Phys. B 36, 2837 (2003)

238.L.V. Poluyanov and W. DomckeQuasiclassical quantization of the four-state vibronic problem associated with accidentally degenerate Σ+, Π and Σ- statesChem. Phys. 293, 179 (2003)

239.M.F. Gelin, A.V. Pisliakov and W. DomckeTime and frequency gated spontaneous emission and vibrational dynamics in the excited statein “Recent Advances in Ultrafast Spectroscopy”, Proceedings ofthe XII UPS Conference, Eds. S. Califano et al., L.S. Olschki, Florence, 2003 (2003)

240.W. Domcke and A.L. SobolewskiUnraveling the molecular mechanisms of photoacidityScience 302, 1693 (2003)


241.D. Egorova and W. DomckeCoherent vibrational dynamics during ultrafast photoinducedelectron-transfer reactions: quantum dynamical simulationswithin multi-level Redfield theoryChem. Phys. Lett. 384, 157 (2004)

242.M. Thoss, W. Domcke and H. WangTheoretical study of vibrational wave-packet dynamics in electron-transfer systemsChem. Phys. 296, 217 (2004)

243.L.V. Poluyanov and W. DomckeThe relativistic Renner-Teller effect revistedChem. Phys. 301, 111 (2004)

244.A.L. Sobolewski and W. DomckeAb initio studies on the photophysics of the guanine-cytosinebase pairPhys. Chem. Chem. Phys. 6, 2763 (2004)

245.D. Egorova and W. DomckeQuantum dynamical simulations of ultrafast photoinduced electron transfer processesJ. Photochem. Photobiol. A 166, 19 (2004)

246.S. Mahapatra, V. Vallet, C. Woywod, H. Köppel and W. DomckeMulti-mode Jahn-Teller and pseudo-Jahn-Teller coupling effectsin the photoelectron spectrum of CH3FChem. Phys. 304, 17 (2004)

247.M. Cizek, M. Thoss and W. DomckeTheory of vibrationally inelastic electron transport through molecularbridgesPhys. Rev. B 70, 125406 (2004)

248.W. DomckeGeneric aspects of the dynamics at conical intersections: internalconversion, vibrational relaxation and photoisomerizationin “Conical Intersections: Electronic Structure, Dynamics and Spectroscopy”Eds. W. Domcke, D.R. Yarkony and H. Köppel, World Scientific, Singapore, p. 395 (2004)

249.H. Köppel, W. Domcke and L.S. CederbaumThe multi-mode vibronic-coupling approachin “Conical Intersections: Electronic Structure, Dynamics and Spectroscopy”Eds. W. Domcke, D.R. Yarkony and H. Köppel, World Scientific, Singapore, p. 323 (2004)

250.G. Stock and W. DomckeFemtosecond time-resolved spectroscopy of the dynamics at conical intersectionsin “Conical Intersections: Electronic Structure, Dynamics and Spectroscopy”


Eds. W. Domcke, D.R. Yarkony and H. Köppel, World Scientific, Singapore, p. 739 (2004)

251.M.F. Gelin, A.V. Pisliakov and W. DomckeA simple approach for the calculation of femtosecond pump-probe spectra for electronically nonadiabatic systems in: Ultrafast molecular events in Chemistry and Biology, Proceedings of the Femtochemistry VI, Eds. J.T. Hynes and M. Martin (Elsevier, 2004), p. 311 (2004)

252.A.V. Pisliakov, M.F. Gelin and W. DomckeCoherences in the time-resolved fluorescence of the TCNE-HMB complex: simulation versus experimentin: Ultrafast molecular events in Chemistry and Biology, Proceedings of the Femtochemistry VI, Eds. J.T. Hynes and M. Martin (Elsevier, 2004), p. 303 (2004)

253.M.F. Gelin, D. Egorova and W. DomckeTime-resolved spontaneous emission beyond the doorway-windowapproximationChem. Phys. 301, 129 (2004)

254.A. Viel, R.P. Krawczyk, U. Manthe and W. DomckePhotoinduced dynamics of ethene in the N, V and Z valence states:a six-dimensional nonadiabatic quantum dynamics investigationJ. Chem. Phys. 120, 11000 (2004)

255.M.F. Gelin, D. Egorova, A.V. Pisliakov and W. DomckeUnified description of sequential and coherent contributions totime-resolved spontaneous emission signals: generalized doorway-window approachChem. Phys. Lett. 391, 234 (2004)

256.S. Neumann, W. Eisfeld, A.L. Sobolewski and W. DomckeResonance Raman spectrum of the hydrated electron: simulations within the hydrated hydronium cluster modelPhys. Chem. Chem. Phys. 6, 5297 (2004)

257.T. Schultz, E. Samoylova, W. Radloff, I.V. Hertel, A.L. Sobolewski and W. DomckeEfficient deactivation of a model base pair via excited-statehydrogen transferScience 306, 1765 (2004)

258.V. Vallet, Z. Lan, S. Mahapatra, A.L. Sobolewski and W. DomckeTime-dependent quantum wave-packet description of the1πσ* photochemistry of pyrroleDiscuss. Faraday Soc. 127, 283 (2004)


259.A.L. Sobolewski and W. DomckeIntramolecular hydrogen bonding in the S1(ππ*) excited state of anthranilic acid and salicylic acid: TDDFT calculation of excited-state geometries and infrared spectraJ. Phys. Chem. A 108, 10917 (2004)

260.J. Horaček, M. Čižek, K. Houfek, P. Kolorenč and W. DomckeDissociative attachment and vibrational excitation of H2 by low-energy electrons: calculations based on an improved nonlocal resonance modelPhys. Rev. A 70, 052712 (2004)

261.M.F. Gelin, D. Egorova and W. DomckeA new method for the calculation of two-pulse time- andfrequency-resolved spectraChem. Phys. 312, 135 (2005)

262.M.F. Gelin, D. Egorova and W. DomckeTime- and frequency-resolved fluorescence spectra of nonadiabatic dissipative systems: what photons can tell us J. Chem. Phys. 122, 134504 (2005)

263.A.L. Sobolewski and W. DomckePhotochemistry of MCl(H2O)4, M = H, Li, Na, clusters: finite-size models of the photodetachment of the chloride anion in salt solutionsPhys. Chem. Chem. Phys. 7, 970 (2005)

264.S. Perun, A.L. Sobolewski and W. DomckeAb initio studies on the radiationless decay mechanisms of the lowest excited states of 9H-adenineJ. Am. Chem. Soc. 127, 6257 (2005)

265.S. Perun, A.L. Sobolewski and W. DomckePhotostability of 9H-adenine: mechanisms of the radiationless deactivation of the lowest excited singlet statesChem. Phys. 313, 107 (2005)

266.J. Horaček, M. Čižek, P. Kolorenč and W. DomckeIsotope effects in vibrational excitation and dissociative electron attachmentof DCl and DBrEur. Phys. J. D. 35, 225 (2005)

267.M. Čižek, M. Thoss and W. DomckeCharge transport through a flexible molecular junctionCzech. J. Phys. 55, 189 (2005)

268.M.F. Gelin, D. Egorova, A.V. Pisliakov and W. DomckeTransient phenomena in time- and frequency-gated spontaneous emissionJ. Phys. Chem. A 109, 3587 (2005)


269.R. Golser, H. Gnaser, W. Kutschera, A. Priller, P. Steier,A. Wallner, M. Čižek, J. Horaček and W. DomckeLong-lived molecular hydrogen anion: experimental andtheoretical evidencePhys. Rev. Lett. 94, 223003 (2005)

270. M. Abe, Y. Ohtsuki, Y. Fujimura and W. DomckeOptimal control of femtosecond photoisomerization of retinal inrhodopsin: effects of conical intersectionsIn “Ultrafast Phenomena XVI”, Eds. T. Kobayashi et al.(Springer, Berlin, 2005) p. 613 (2005)

271.Z. Lan, V. Vallet, S. Mahapatra, A.L. Sobolewski and W. DomckeTime-dependent quantum wave-packet description of the 1πσ*photochemistry of phenolJ. Chem. Phys. 122, 224315 (2005)

272.A.L. Sobolewski and W. DomckePhotochemistry of water: the (H2O)5 clusterJ. Chem. Phys. 122, 184320 (2005)

273.M. Abe, Y. Ohtsuki, Y. Fujimura and W.DomckeOptimal control of ultrafast cis-trans photoisomerization of retinal inrhodopsin via a conical intersectionJ. Chem. Phys. 123,144508 (2005)

274.A.L. Sobolewski, W. Domcke and C. HättigTautomeric selectivity of the excited-state lifetime of guanine-cytosine base pairs: the role of electron and proton transfer processesProc. Natl. Acad. Sciences USA 102, 17903 (2005)

275.V. Vallet, Z. Lan, S. Mahapatra, A.L. Sobolewski and W. DomckePhotochemistry of pyrrole: Time-dependent quantum wave-packet description of the dynamics at the 1πσ*-S0 conical intersections J. Chem. Phys. 123, 144307 (2005)

276.S. Mishra, V. Vallet, L.V. Poluyanov and W. DomckeSpectroscopic effects of first-order relativistic vibronic coupling in linear triatomic moleculesJ. Chem. Phys. 123, 124104 (2005)

277.M.F. Gelin, D. Egorova and W. DomckeEfficient method for the calculation of time- and frequency-resolved four-wave-mixing signals and its application to photon echo spectroscopyJ. Chem. Phys.123, 124112 (2005)

278.S. Mahapatra, V. Vallet, C. Woywod, H. Köppel and W. DomckeRemarkable impact of intermode couplings on the multi-mode


vibronic dynamics: the photoelectron spectrum of CH3FJ. Chem. Phys. 123, 231103 (2005)

279.L.V. Poluanov and W. DomckeTwo-channel semiclassical S-matrix for the ExE Jahn-Tellerproblem with spin-orbit couplingChem. Phys. 322, 349 (2006)

280.W. Domcke, S. Mishra and L.V. PoluyanovThe relativistic E x E Jahn-Teller effect revisitedChem. Phys. 322, 405 (2006)

281.S. Perun, A. L. Sobolewski and W. DomckeAb initio studies on the photophysics of 2-aminopurineMol. Phys. 104, 1113 (2006)

282.J. Horaček, M. Čižek, K. Houfek, P. Kolorenč and W. DomckeDissociative electron attachment and vibrational excitationof H2 by low-energy electrons: calculations based on animproved nonlocal resonance model. Part II: vibrational excitationPhys. Rev. A 73, 022701 (2006)

283.S. Mishra, V. Vallet and W. DomckeImportance of spin-orbit coupling for the assignment of the photodetachment spectra of AuX2

- (X = Cl, Br, I)ChemPhysChem 7, 723 (2006)

284.A.K. Belyaev, A.S. Tiukanov and W. DomckeGeneralized diatomics-in-molecules method applied to the −

3H anionChem. Phys. 325, 378 (2006)

285.A.L. Sobolewski and W. DomckeRelevance of electron-driven proton-transfer processes for thephotostability of proteinsChemPhysChem 7, 561 (2006)

286.S. Mishra, V. Vallet, L.V. Poluyanov and W. DomckeCalculation of the vibronic structure of the Π2~X photoelectron spectra of XCN, X=F,Cl, BrJ. Chem. Phys. 124, 044317 (2006)

287.S. Neumann, W. Eisfeld, A.L. Sobolewski and W. DomckeResonance Raman spectrum of the solvated electron in methanol:simulation within a cluster modelJ. Phys. Chem. A 110, 5613 (2006)

288.A.L. Sobolewski, W. Domcke and C. HättigPhotophysics of organic photostabilizers: ab initio study of the excited-state deactivation mechanisms of 2-(2´-hydroxyphenyl) benzotriazoleJ. Phys. Chem. A 110, 6301 (2006)


289.M. Abe, Y. Ohtsuki, Y. Fujimura, Z. Lan and W. DomckeGeometric phase effects in the control of the branching ratio ofphotodissociation products of phenolJ. Chem. Phys. 124, 224316 (2006)

290.S. Mishra, W. Domcke and L.V. PoluyanovStudy of strong Σ-Π and spin-orbit vibronic coupling effects in linear triatomic moleculesChem. Phys. 327, 457 (2006)

291.A. Viel, W. Eisfeld, S. Neumann, W. Domcke and U. ManthePhotoionization-induced dynamics of ammonia: ab initio potential energy surfaces and time-dependent quantum wave-packet calculations for the ammonia cationJ. Chem. Phys. 124, 214316 (2006)

292.S. Perun, A.L. Sobolewski and W. DomckeRole of electron-driven proton-transfer processes in the excited-state deactivation of the adenine-thymine base pairJ. Phys. Chem. A 110, 9031 (2006)

293.A.L. Sobolewski and W. DomckePhotophysics of intramolecularly hydrogen-bonded aromatic systems:ab initio exploration of the excited-state deactivation mechanisms of salicylic acidPhys. Chem. Chem. Phys. 8, 3410 (2006)

294.C. Benesch, M. Thoss, W. Domcke and M. ČižekVibronic effects on resonant electron conduction through single-molecule junctions Chem. Phys. Lett. 430, 355 (2006)

295.A. Motzke, Z. Lan, C. Woywod and W. DomckeSimulation of the photodetachment spectrum of the pyrrolide anionChem. Phys. 329, 50 (2006)

296.A.L. Sobolewski and W. DomckeThe chemical physics of the photostability of lifeEurophysicsnews 37, 20 (2006)

297.S. Mishra, V. Vallet, L.V. Poluyanov and W. DomckeCalculation of the vibronic structure of the photodetachment spectra of CCCl- and CCBr-

J. Chem. Phys. 125, 164327 (2006)

298.S. Perun, A.L. Sobolewski and W. DomckeConical intersections in thymineJ. Phys. Chem. A 110,13238 (2006)

299.S. Neumann, W. Eisfeld, A.L. Sobolewski and W. DomckeSimulation of resonance Raman spectra of the solvated electron


in water and methanolin Femtochemistry VII: Fundamental Processes in Chemistry,Physics and Biology, Eds. A.W. Castleman, Jr. and M.L.Kimble,Elsevier, Amsterdam, p. 154 (2006)

300.L.V. Poluyanov, S. Mishra and W. DomckeQuasiclassical calculation of the vibronic energy levels of the E x E Jahn-Teller effect including spin-orbit couplingMol. Phys., in press

301.L.V. Poluyanov, S. Mishra and W. DomckeQuasistationary upper-well states of E x E Jahn-Teller systems with spin-orbit couplingChem. Phys. 332, 243 (2007)

302.D. Egorova, M.F. Gelin and W. DomckeAnalysis of cross peaks in two-dimensional electronic photon-echospectroscopy for simple models with vibrations and dissipationJ. Chem. Phys. 126, 074314 (2007)

303.Z. Lan, A. Dupays, V. Vallet, S. Mahapatra and W. DomckePhotoinduced multi-mode quantum dynamics of pyrrole at the 1πσ*-S0 conical intersectionsJ. Photochem. Photobiol. A, in press

304.W. Domcke and A.L. SobolewskiExcited-state proton-transfer and hydrogen-transfer processes in solvated systemsin: Continuum Solvation Models in Chemical Physics: Theory and Applications, Eds. B. Mennucci and R. Cammi, Wiley-VCH, Weinheim, p.

305.M. Čižek, J. Horaček and W. DomckeLong-lived anionic states of H2, HD, D2 and T2

Phys. Rev. A 75, 012507 (2007)

306.S. Mishra, L.V. Poluyanov and W. DomckeSpin-orbit vibronic coupling in 3Π states of linear triatomic moleculesJ. Chem. Phys. 126, 134312 (2007)

307.A.L. Sobolewski and W. DomckePhotophysics of eumelanin: ab initio studies on the electronic spectroscopy and photochemistry of 5,6-dihydroxyindoleChemPhysChem 8, 756 (2007)

308.W.C. Chung, Z. Lan, Y. Ohtsuki, N. Shimakura, W. Domcke and Y. FujimuraConical intersections involving the dissociative 1πσ* state in9H-adenine: a quantum chemical ab initio studyPhys. Chem. Chem. Phys. 9, 2075 (2007)


309.A.L. Sobolewski andW. DomckeComputational studies of aqueous-phase photochemistry and the hydrated electron in finite-size clustersPhys. Chem. Chem. Phys., in press

310.D. Egorova, M.F. Gelin and W. DomckeAnalysis of vibrational coherences in homodyne andtwo-dimensional heterodyne photon-echo spectra of Nile BlueChem.Phys., in press

311.L.M. Frutos, A. Markmann, A.L. Sobolewski and W. DomckePhotoinduced electron and proton transfer in the hydrogen-bondedpyridine-pyrrole systemJ. Phys. Chem. B 111, 6110 (2007)

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