CURRICULUM VITAE

SELECTED TOPIC OF INTERESTS AND THE RELEVANT JOURNAL ARTICLES

The physical chemistry of the photostability of life     
(wykład wygłoszony na posiedzeniu Polskiego Towarzystwa Chemicznego, Warszawa, 18.10.2007)

Role of CT States in Photophysics of Aromatic Systems

Electron Microsolvation in Water Clusters

Excited-State Intramolecular Charge Transfer

Excited-State Intramolecular Hydrogen Transfer (ESIHT)

Conical Intersections and Photophysics of Aromatic Molecules

Theory of Resonances in Molecular Photoionization

COLLABORATORS

Wolfgang Domcke

Technical University of Munich, Germany

Christophe Jouvet and Claude Dedonder-Lardeux

Université Paris-Sud, France

SELECTED PUBLICATIONS

A. Theory of Resonances in Molecular Photoionization

A1. A. L. Sobolewski and W. Domcke, "Resonances in molecular photoionization: I. Model calculations and analysis of general phenomenon", J. Chem. Phys. 86 (1987) 176.

A2. A. L. Sobolewski, "Resonances in molecular photoionization:II. Autoionization effects in the NO molecule", J. Chem. Phys. 87 (1987) 331.

A3. A. L. Sobolewski and W. Domcke, "Resonances in molecular photoionization: III. Multichannel extension and application to polyatomic molecules", J. Chem. Phys. 88 (1988) 5571.

A4. W. Domcke, A. L. Sobolewski and S. H. Lin, "Resonances in molecular photoionization. IV. Theory of one-color and two-color near-threshold photoionization of molecules", J. Chem. Phys. 89 (1988) 6209.

A5. A. L. Sobolewski, "Influence of totally symmetric vibrational modes on the photoionization spectra of polyatomic molecules", Chem. Phys. Lett. 153 (1988) 191.

A6. A. Staib, W. Domcke, and A. L. Sobolewski, "MQDT analysis of radiationless decay rates of autoionizing Rydberg states of polyatomic molecules", Chem. Phys. Lett. 162 (1989) 336.

A7. A. Staib, W. Domcke, and A. L. Sobolewski, "Jahn-Teller effect in Rydberg series: a multi-state vibronic coupling problem", Z. Phys. D 16 (1990) 4

B. Conical Intersections and Photophysics of Aromatic Molecules

B1. A. L. Sobolewski, "On the excess-energy dependence of radiationless decay rate constants", Chem. Phys. 115 (1987) 469.

B2. A. L. Sobolewski, "An approach to the 'channel three' phenomenon of benzene", J. Chem. Phys. 93 (1990) 6433.

B3. A. L. Sobolewski, E. C. Lim, and W. Siebrand, "Model study of the abrupt excess-energy dependence of radiationless decay in benzene and azabenzenes", Int. J. Quant. Chem. 39 (1991) 309.

B4. A. L. Sobolewski and W. Domcke, "Photophysically relevant potential energy functions of low-lying singlet states of benzene, pyridine, and pyrazine: an ab initio study", Chem. Phys. Lett. 180 (1991) 381.

B5. L. Seidner, G. Stock, A. L. Sobolewski and W. Domcke, "Ab initio characterization of the S1-S2 conical intersection in pyrazine and calculation of spectra", J. Chem. Phys. 190 (1992) 5298.

B6. A. L. Sobolewski, C. Woywod, and W. Domcke, "Ab initio investigation of potential-energy surfaces involved in the photophysics of benzene and pyrazine", J. Chem. Phys. 98 (1993) 5627.

B7. W. Domcke, A. L. Sobolewski and C. Woywod, "Internal conversion funnel in benzene and pyrazine: adiabatic and diabatic representation", Chem. Phys. Lett. 203 (1993) 220.

B8. C. Woywod, W. Domcke, A. L. Sobolewski, and H-J. Werner, "Characterization of the S1-S2 conical intersection in pyrazine using ab initio multiconfiguration self-consistent-field and multireference configuration-interaction methods", J. Chem. Phys. 100 (1994) 1400.

B9. V. Vallet, Z. Lan, S. Mahapatra, A. L. Sobolewski and W. Domcke "Time-dependent quantum wave-packet description of the photochemistry of pyrrole", Faraday Discuss. 127 (2004) 283.

B10. Z.Lan, V. Vallet, A.L. Sobolewski, S. Mahaparta, W. Domcke "Time-dependent quantum wave-packet description of the photochemistry of phenol", J. Chem. Phys., 122 (2005) 224315 and selected for Virtual J. Biol. Phys. Res., 9(12), June 15, 2005.

B11. V. Vallet, Z. Lan, S. Mahapatra, A. L. Sobolewski and W. Domcke "Photochemistry of pyrrole: Time-dependent quantum wave-packet description of the dynamics on the S1-S0 conical intersection", J. Chem. Phys. 123 (2005) 144307 and selected for Virtual J. Biol. Phys. Res., 10(8), October 15, 2005.

C. Excited-State Intramolecular Hydrogen Transfer (ESIHT)

C1. A. L. Sobolewski and W. Domcke, "Evidence for the need of a non-Born-Oppenheimer description of excited-state hydrogen transfer", Chem. Phys. Lett.211 (1993) 82.

C2. A. L. Sobolewski, "On the mechanism of excited-state hydrogen transfer in 2-hydroxypyridine", Chem. Phys. Lett.211 (1993) 293.

C3. A. L. Sobolewski and W. Domcke, "Theoretical investigation of potential energy surfaces relevant for excited-state hydrogen transfer in o-hydroxybenzaldehyde", Chem. Phys.184 (1994) 115.

C4. A. L. Sobolewski, "Ab initio study of potential energy surfaces relevant for hydrogen transfer in formamide, its dimer and its complex with water", J. Photochem. Photobiol.,A 89 (1995) 89.

C5. A. L. Sobolewski and L. Adamowicz, "Theoretical investigations of the excited-state intramolecular proton transfer reaction in N-substituted-3-hydroxy-pyridinones", Chem. Phys. 193 (1995) 67.

C6. A. L. Sobolewski and L. Adamowicz, "Theoretical investigations of proton transfer reaction in hydrogen bonded complex of cytosine with water", J. Chem. Phys.102 (1995) 5708.

C7. A. L. Sobolewski and L. Adamowicz, "Theoretical investigations of the proton transfer reactions in hydrogen bonded complexes of cytosine with HNO", Chem. Phys. Lett. 234 (1995) 94.

C8. A. L. Sobolewski and L. Adamowicz, "Theoretical investigations of the proton transfer reaction in hydrogen bonded complexes of 2-pyrimidinone with water", J. Phys. Chem., 99 (1995) 14277.

C9. A. L. Sobolewski and W. Domcke, "Ab initio studies of reaction paths in excited-state hydrogen-transfer process", in "The Reaction Path in Chemistry: Current Approaches and Perspectives" (Volume editor D. Heidrich, Kluwer Academic Publishers, series: Understanding Chemical Reactivity, P. G. Mezey, ed.), 1995, p.257-282.

C10. A. L. Sobolewski and L. Adamowicz, "Photophysics of 2-hydroxypyridine: an ab initio study", J. Phys. Chem., 100 (1996) 3933.

C11. A. L. Sobolewski and L. Adamowicz, "Double proton transfer in [2,2'-bipyridine]-3,3'-diol: an ab initio study", Chem. Phys. Lett., 252 (1996) 33.

C12. A. L. Sobolewski and L. Adamowicz, "An ab initio study of the potential energy surface in the S1 state of 2-hydroxypyridine", Chem. Phys., 213 (1996) 193.

C13. A. L. Sobolewski and W. Domcke, "Ab initio study of excited-state intramolecular proton dislocation in salicylic acid", Chem. Phys. 232 (1998) 257

C14. A. L. Sobolewski and W. Domcke, "Photophysics of malonaldehyde: an ab initio study", J. Phys. Chem. A 103, (1999) 4494

C15. A. L. Sobolewski and W. Domcke, "Potential-energy function for intramolecular proton transfer in malonaldehyde cation", Chem. Phys. Lett. 310 (1999) 548

C16. A. L. Sobolewski and W. Domcke, "Ab initio potential-energy functions for excited-state intramolecular proton transfer: a comparative study of o-hydroxybenzaldehyde, salicylic acid and 7-hydroxy-1-indanone", Phys. Chem. Chem. Phys.1 (1999) 3065

C17. A. L. Sobolewski, W. Domcke, "Ab Initio reaction paths and potential-energy functions for excited-state intra- and inter-molecular hydrogen-transfer processes", in "Ultrafast hydrogen bonding dynamics and proton transfer processes in the condensed phase", eds. H. Bakker and T. Elsaesser, Kluwer Academic Publishers, 2002, p. 93-115

C18. A. L. Sobolewski and W. Domcke, "Intramolecular hydrogen bonding in the S1(pi-pi*) excited state of anthranilic acid and salicylic acid: TDDFT calculation of excited states geometries and infrared spectra", J. Phys. Chem. A108 (2004) 10917

C19. O. David, C. Dedonder-Lardeux, C. Jouvet, H.Kang, and S.Martrenchard, T.Ebata, A. L. Sobolewski "Hydrogen transfer in excitd pyrrole-ammonia clusters", J. Chem. Phys.120 (2004) 10101

C20. G. Grégoire, C. Jouvet, C. Dedonder, A. L. Sobolewski "On the role of dissociative pi_si* states in the photochemistry of protonated tryptamine and tryptophane: an ab initio study", Chem. Phys.324 (2006) 398

C21. A.L. Sobolewski, W. Domcke, C. Hättig, "Photophysics of organic photostabilizers: ab initio study of the excited-state deactivation mechanisms of 2-(2'-hydroxyphenyl)benzotriazole", J. Phys. Chem. A 110 (2006) 6301

C22. A.L. Sobolewski and W. Domcke, "Photophysics of intramolecularly hydrogen-bonded aromatic systems: ab initio exploration of the excited-state deactivation mechanisms of salicylic acid", Phys. Chem. Chem. Phys., 8 (2006) 3410

C23. G. Grégoire, C. Jouvet, C. Dedonder, A. L. Sobolewski "Ab initio study of the excited state deactivation pathways of protonated Tryptophan and Tyrosine", J. Am. Chem. Soc., 129 (2007) 6223

C24. A.L. Sobolewski and W. Domcke, "Photophysics of eumelanin: ab initio studies on the electronic spectroscopy and photochemistry of 5,6-dihydroxyindole", ChemPhysChem, 8 (2007) 756

C25. E. Muchova, A. L. Sobolewski, P. Slavicek and P. Hobza "Glycine in Electronically Excited States: Ab initio and Dynamics Study", J. Phys. Chem., A 111 (2007) 5259

D. Excited-State Intramolecular Charge Transfer

D1. A. L. Sobolewski and W. Domcke, "Charge transfer in aminobenzonitriles: do they twist?", Chem. Phys. Lett., 250 (1996) 428.

D2. A. L. Sobolewski and W. Domcke, "Promotion of intramolecular charge transfer in dimethylamino derivatives: twisting versus acceptor-group rehybridization", Chem. Phys. Lett. 259 (1996) 119.

D3. A. L. Sobolewski and W. Domcke, "Mechanism of photoinduced intramolecular charge transfer in aminobenzethynes: an ab initio study", J. Photochem. Photobiol.,105 (1997) 325.

D4. A. Mordzinski, A. L. Sobolewski, and D. H. Levy, "Dual fluorescence in aromatic nitriles: The role of the charge-transfer state", J. Phys. Chem. A 101 (1997) 8221

D5. A. L. Sobolewski, W. Sudholt, and W. Domcke, "Ab initio investigation of reaction pathways for intramolecular charge-transfer in dimethylanilino derivatives", J. Phys. Chem. A 102 (1998) 2716

D6. W. Sudholt, A. L. Sobolewski, and W. Domcke, "Ab initio study of the amino group twisting and wagging pathways in the intramolecular charge-transfer of 4-(N,N-dimethylamino)benzonitrile", Chem. Phys. 240 (1999) 9

D7. W. Sudholt, A. Staib, A. L. Sobolewski, and W. Domcke, "Molecular-dynamics simulation of solvent effects in the intramolecular charge transfer of 4-(N,N-dimethylamino)benzonitrile", Phys. Chem. Chem. Phys., 2 (2000) 4341

E. Electron Microsolvation in Water Clusters

E3. A. L. Sobolewski and W. Domcke,

"Hydrated hydronium: a cluster model of the solvated electron?", Phys. Chem. Chem. Phys., 4 (2002) 4

E4. A. L. Sobolewski and W. Domcke, "Ab initio investigation on the structure and spectroscopy of hydronium - water clusters", J. Phys. Chem. A 106 (2002) 4158

E5. V. A. Ermoshin, A. L. Sobolewski and W. Domcke, "Development of an effective single-electron model of the electronic structure of hydronium and hydronium-water clusters", Chem. Phys. Lett., 356 (2002) 556

E6. A. L. Sobolewski, W. Domcke, "Photochemistry of HCl(H2O)4: a cluster model of the photodetachment of the chloride anion in water", J. Phys. Chem. A 107 (2003) 1557

E7. A. L. Sobolewski, W. Domcke, "Anionic water clusters with large vertical electron binding energies and their electronic spectra: (H2O)11Ż and (H2O)14Ż", Phys. Chem. Chem. Phys., 5 (2003) 1130

E8. S. Neumann, W. Eisfeld, A. L. Sobolewski and W. Domcke, "Simulation of the resonance Raman spectrum of the hydrated electron in the hydrated-hydronium cluster model", Phys. Chem. Chem. Phys., 6 (2004) 5297

E9. A. L. Sobolewski and W. Domcke, "Photochemistry of MCl(H2O)4, M=H, Li, Na, clusters: finite-size models of the photodetachment of the chloride anion in salt solution", Phys. Chem. Chem. Phys., 7 (2005) 970

E10. A. L. Sobolewski and W. Domcke, "Photochemistry of water: the (H2O)5 cluster", J. Chem. Phys., 122 (2005) 184320

E11. S. Neumann, W. Eisfeld, A. L. Sobolewski and W. Domcke, "Resonance raman spectrum of the solvated electron in methanol: Simulation within a cluster model", J. Phys. Chem., A 110 (2006)

E12. W. Domcke and A. L. Sobolewski "Computational studies of aqueous-phase photochemistry and the hydrated electron in finite-size clusters", Phys. Chem. Chem. Phys., 9 (2007) 3818

F. Role of CT States in Photophysics of Aromatic Systems

F1. A. L. Sobolewski and W. Domcke, " On the mechanism of rapid nonradiative decay in intramolecularly hydrogen-bonden systems", Chem. Phys. Lett. 300 (1999) 533

F2. A. L. Sobolewski and W. Domcke, "Ab initio investigations on the photophysics of indole", Chem. Phys. Lett., 2315 (1999) 293

F3. A. L. Sobolewski and W. Domcke, "Conical intersections induced by repulsive states in planar organic molecules: malonaldehyde, pyrrole and chlorobenzene as photochemical model systems", Chem. Phys. 259 (2000) 181

F4. A. L. Sobolewski and W. Domcke, "Photoejection of electrons from pyrrole into an aquaeous environment: ab initio results on pyrrole-water clusters", Chem. Phys. Lett., 321 (2000) 479

F5. W. Domcke and A. L. Sobolewski, "Photolysis of heterocycles in water: Ab initio on the photochemistry of pyrrole-water and indole-water clusters", Nobel Proceedings, 117 (2000) 169

F6. A. L. Sobolewski and W. Domcke, "Photoinduced charge separation in indole-water clusters ", Chem. Phys. Lett., 329 (2000) 130

F7. A. L. Sobolewski and W. Domcke, "Photoinduced electron and proton transfer in phenol and its clusters with water and ammonia", J. Phys. Chem. A 105 (2001) 9275

F8. A. L. Sobolewski, W. Domcke, C. Dedonder-Lardeux, and Ch. Jouvet, "Excited-state hydrogen-detachment and hydrogen-transfer driven by repulsive state: a new paradigm for nonradiative decay in aromatic biomolecules", Phys. Chem. Chem. Phys., 4 (2002) 1093

F9. A. L. Sobolewski, W. Domcke, "On the mechanism of nonradiative decay of DNA bases: ab initio and TDDFT results for the excited-states of 9H-adenine", Eur. Phys. J. D 20 (2002) 369

F10. C. Dedonder-Lardeux, Ch. Jouvet, S. Perun, and A. L. Sobolewski, "External electric field effect on excited states of indole: ab initio and molecular dynamics study", Phys. Chem. Chem. Phys., 5 (2003) 5118

F11. A. L. Sobolewski, W. Domcke, "Ab initio study of the excited-state coupled electron-proton-transfer process in 2-aminopyridine dimer", Chem. Phys., 294 (2003) 73

F12. W. Domcke, A. L. Sobolewski, "Unraveling the Molecular Mechanisms of Photoacidity", Science, 302 (2003) 1693

F13. A. L. Sobolewski, W. Domcke, "Ab initio study on photophysics of guanine-cytosine base pair", Phys. Chem. Chem. Phys., 6 (2004) 2763

F14. O. David, C. Dedonder-Lardeux, T. Ebata, C. Jouvet, H. Kang, S. Martrenchard and A. L. Sobolewski, "Hydrogen transfer in excited pyrrole-ammonia clusters", J. Chem. Phys., 120 (2004) 10101

F15. T. Schultz, E.Samoylova, W. Radloff, I.V. Hertel, A.L. Sobolewski, W. Domcke "Efficient deactivation of a model base pair via excited-state hydrogen transfer", Science, 306 (2004) 1756

F16. S. Perun, A.L. Sobolewski, W. Domcke "Photostability of 9H-adenine: mechanisms of the radiationless deactivation of the lowest excited singlet", Chem. Phys., 313 (2005) 107

F17. S. Perun, A.L. Sobolewski, W. Domcke "Ab initio studies on the radiationless decay mechanisms of the lowest excited states of 9H-adenine", J. Am. Chem. Soc., 127 (2005) 6257

F18. A.L. Sobolewski, W. Domcke, C. Hättig "Tautomeric selectivity of the excited-state lifetime of guanine/cytosine base pairs: the role of electron-driven proton-transfer", Proc. Nat. Acad. Sci., 102 (2005) 17903

F19. A.L. Sobolewski and W. Domcke "Relevance of electron-driven proton-transfer processes for the photostability of proteins", ChemPhysChem, 7 (2006) 561

F20. S. Perun, A.L. Sobolewski,W. Domcke "Ab initio studies on the photophysics of 2-aminopurine", Mol. Phys., 104 (2006) 1113

F21. S. Perun, A.L. Sobolewski,W. Domcke "Role of electron-driven proton-transfer processes in the excited-state deactivation of the adenine-thymine base pair", J. Phys. Chem., A 110 (2006) 9031

F22. A.L. Sobolewski and W. Domcke "The Chemical Physics of the Photostability of Life", Europhysics News 37 (2006) 20

F23. S. Perun, A.L. Sobolewski,W. Domcke "Conical intersections in thymine", J. Phys. Chem., A 110 (2006) 13328

F24. L.M. Frutos, A. Markmann, A.L. Sobolewski and W. Domcke "Photoinduced electron and proton transfer in the hydrogen-bonded pyridine-pyrrole system", J. Phys. Chem. B 111 (2007) 6110