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Scientific Staff

Dr. Markus Oppel
University of Vienna
Institute of Theoretical Chemistry
Währinger Str. 17
1090 Vienna
Austria

markus.oppel@univie.ac.at
+43 1 4277 52752

ORCID: 0000-0001-6363-2310
Google Scholar: WNj03e4AAAAJ
Focus Area
High Performance Computing in Chemistry
Quantum Dynamics and Laser Control of Chemical Reactions
Short Biography
Study of Chemistry, University of Erlangen, 1989-1995
PhD in Theoretical Chemistry, FU Berlin, 1996-1998
Researcher (tenured), FU Berlin, 1998-2011
Senior Scientist, University of Vienna since 2011

Functions
  • Co-organizer of the Symposium on Theoretical Chemistry 2014
  • Safety representative for the Institute of Theoretical Chemistry and the Institute of Computational Biological Chemistry
Memberships
  • GDCh, Gesellschaft Deutscher Chemiker
Publications
    35. H. Lischka, R.Shepard, T. Müller, P. G. Szalay, R. M. Pitzer, A. J. A. Aquino, M. M. Araújo do Nascimento, M. Barbatti, L. T. Belcher, J.-P. Blaudeau, I. Borges Jr., S. R. Brozell, E. A. Carter, A. Das, G. Gidofalvi, L. González, W. L. Hase, G. Kedziora, M. Kertesz, F. Kossoski, F. B. C. Machado, S. Matsika, S. A. do Monte, D. Nachtigallova, R. Nieman, M. Oppel, C. A. Parish, F. Plasser, R. F. K. Spada, E. A. Stahlberg, E. Ventura, D. R. Yarkony, Z. Zhang
    The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry
    J. Chem. Phys. 152, 134110, (2020), DOI: 10.1063/1.5144267

    34. I. F. Galván, M. Vacher, A. Alavi, C. Angeli, J. Autschbach, J. J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovačević, E. Källman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, T. A. Wesolowski, P.-O. Widmark, S. Wouters, A. Zech, J. P. Zobel, R. Lindh
    OpenMolcas: From source code to insight
    J. Chem. Theory Comput. 15, 5925-5964, (2019), DOI: 10.1021/acs.jctc.9b00532

    I. F. Galván, M. Vacher, A. Alavi, C. Angeli, J. Autschbach, J. J. Bao, S. I. Bokarev, N. A. Bogdanov, R. K. Carlson, L. F. Chibotaru, J. Creutzberg, N. Dattani, M. G. Delcey, S. Dong, A. Dreuw, L. Freitag, L. M. Frutos, L. Gagliardi, F. Gendron, A. Giussani, L. González, G. Grell, M. Guo, C. E. Hoyer, M. Johansson, S. Keller, S. Knecht, G. Kovačević, E. Källman, G. Li Manni, M. Lundberg, Y. Ma, S. Mai, J. P. Malhado, P. Å. Malmqvist, P. Marquetand, S. A. Mewes, J. Norell, M. Olivucci, M. Oppel, Q. M. Phung, K. Pierloot, F. Plasser, M. Reiher, A. M. Sand, I. Schapiro, P. Sharma, C. J. Stein, L. K. Sørensen, D. G. Truhlar, M. Ugandi, L. Ungur, A. Valentini, S. Vancoillie, V. Veryazov, O. Weser, P.-O. Widmark, S. Wouters, J. P. Zobel, R. Lindh
    OpenMolcas: From Source Code to Insight
    ChemRxiv, (2019), DOI: 10.26434/chemrxiv.8234021

    33. M. Oppel, L. González
    Moleküle im Gebirge
    NiU-Chemie 160, 8-12, (2017)

    32. S. Gómez, M. Oppel, L. González
    Discrimination of 1,1-difluoroethylene nuclear spin isomers in the presence of non-adiabatic coupling terms
    Chem. Phys. Lett. 683, 205-210, (2017), DOI: 10.1016/j.cplett.2017.03.022

    31. F. Plasser, M. Ruckenbauer, S. Mai, M. Oppel, P. Marquetand, L. González
    Efficient and flexible computation of many-electron wavefunction overlaps
    J. Chem. Theory Comput. 12, 1207-1219, (2016), DOI: 10.1021/acs.jctc.5b01148

    30. M. Waldl, M. Oppel, L. González
    Controlling the excited state dynamics of nuclear spin isomers using the dynamic Stark effect
    J. Phys Chem. A 120, 4907-4914, (2016), DOI: 10.1021/acs.jpca.5b12542

    29. M. Oppel, J. J. Nogueira, L. González
    Mit Theoretischer Chemie photodynamische Wirkstoffe entwickeln
    Laborpraxis 11, 24-26, (2015)

    28. R. Obaid, D. Kinzel, M. Oppel, L. González
    Separating nuclear spin isomers using a pump-dump laser scheme
    Theor. Chem. Acc. 134, 46, (2015), DOI: 10.1007/s00214-015-1644-4

    27. M. Oppel
    50. Symposium für Theoretische Chemie in Wien
    Bunsen Magazin 1, 26-27, (2015)

    26. J. J. Nogueira, M. Oppel, L. González
    Enhancing intersystem crossing in phenotiazinium dyes by intercalation into DNA
    Angew. Chem. Int. Ed. 54, 4375 - 4378, (2015), DOI: 10.1002/anie.201411456

    J. J. Nogueira, M. Oppel, L. González
    Steigerung der Interkombinationseffizienz von Phenotiaziniumfarbstoffen durch Einlagerung in DNA
    Angew. Chem. 127, 4450-4453, (2015), DOI: 10.1002/ange.201411456

    25. M. Oppel
    50. Symposium für Theoretische Chemie
    Nachrichten aus der Chemie 62, 1224-1225, (2014), DOI: 10.1002/nadc.201490434

    24. R. Obaid, D. Kinzel, M. Oppel, L. González
    Discrimination of nuclear spin isomers exploiting the excited state dynamics of a duinodimethane derivative
    J. Chem. Phys. 141, 164323, (2014), DOI: 10.1063/1.4899178

    23. M. Oppel, L. González
    50 Jahre Symposium für Theoretische Chemie und 3000 Jahre Atome, Moleküle und chemische Bindung
    Bunsen Magazin 2, 52, (2014)

    22. S. Belz, O. Deeb, L. González, T. Grohmann, D. Kinzel, M. Leibscher, J. Manz, R. Obaid, M. Oppel, G.D. Xavier, S. Zilberg
    Nuclear spin selective torsional states: implications of molecular symmetry
    Z. Phys. Chem. 227, 1021-1048, (2013), DOI: 10.1524/zpch.2013.0385

    21. M. Oppel, R. Obaid, O. Deeb, S. Zilberg, L. González
    Conical intersections and non-adiabatic dynamics in push-pull quinodimethanes
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY , 244, (2012)

    20. V. May, D. Ambrosek, M. Oppel, L. González
    Theory of ultrafast non-resonant multiphoton transitions in polyatomic molecules. Basics and application in optimal control theory
    J. Chem. Phys. 127, 144102, (2007), DOI: 10.1063/1.2766717

    19. D. Ambrosek, M. Oppel, L. González, V. May
    Application of the optimal control theory to ultrafast nonresonant multiphoton transitions in polyatomic molecules
    Optics Comm. 264, 502-510, (2006), DOI: 10.1016/j.optcom.2006.03.079

    18. M. Oppel
    Review of: Steven A. Edwards, The Nanotech pioneers: Where Are They Taking Us
    Biospektrum 5, 572, (2006)

    17. H. Lippert, J. Manz, M. Oppel, G. K. Paramonov, W. Radloff, H.-H. Ritzea, V. Sterta
    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, (2004), DOI: 10.1039/B405683C

    16. D. Ambrosek, M. Oppel, L. González, V. May
    Theory of ultrafast non-resonant multi-photon transitions: basics and application to CpMn(CO)3
    Chem. Phys. Lett. 380, 536-541, (2003), DOI: 10.1016/j.cplett.2003.09.041

    15. N. Elghobashi, P. Krause, J. Manz, 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), DOI: 10.1039/B305305A

    14. A. Hofmann, S. Clark, M. Oppel, I. Hahndorf
    Hydrogen adsorption on the tetragonal ZrO2(101) surface: a theoretical study of an important catalytic reactant
    Phys. Chem. Chem. Phys. 4, 3500-3508, (2002), DOI: 10.1039/B202330J

    13. C. Daniel, J. Full, L. González, C. Kaposta, M. Krenz, C. Lupulescu, J. Manz, S. Minemoto, M. Oppel, P. Rosendo-Francisco, St. Vajda, L. Wöste
    Analysis and control of laser induced fragmentation processes in CpMn(CO)3
    Chem. Phys. 267, 247-260, (2001), DOI: 10.1016/S0301-0104(01)00315-9

    12. M. Oppel, G. K. Paramonov
    Optimal control of rotational motion of dissociation fragments by infrared laser pulses: application to a three-dimensional model of HONO2 in the gas phase at temperatures below 1 K
    Chem. Phys. Lett. 339, 243-254, (2001), DOI: 10.1016/S0009-2614(01)00313-X

    11. F. Evers, J. Giraud-Girard, S. Grimme, J. Manz, C. Monte, M. Oppel, W. Rettig, P. Saalfrank, P. Zimmermann
    Absorption and Fluorescence Excitation Spectra of 9-(N-carbazolyl)-anthracene: Effects of Intramolecular Vibrational Redistribution and Diabatic Transitions Involving Electron Transfer
    J. Phys. Chem. A 105, 2911-2924, (2001), DOI: 10.1021/jp003879d

    10. P. Gunther, M. Oppel, H. Baumgartel
    Chemical Reactions in Ionic Molecular Aggregates. An ab initio and R2PI-Study of the Halogenbenzene/Ammonia System
    Zeitschrift für Physikalische Chemie 214, 1569, (2000), DOI: 10.1524/zpch.2000.214.11.1569

    9. C. Eisenhardt, M. Oppel, H. Baumgartel
    Excited state photoelectron spectroscopy on molecular aggregates containing aromatic molecules
    J. Electron Spectros. Relat. Phenomena 108, 141-151, (2000), DOI: 10.1016/S0368-2048(00)00137-7

    8. M. Oppel, G. Paramonov
    Infrared-laser-pulse control of bond- and state-selective excitation, dissociation and space quantization: application to a three-dimensional model of HONO2 in the ground electronic state
    Appl. Phys. B 71, 319-329, (2000), DOI: 10.1007/s003400000348

    7. O. Brackhagen, H. Busse, J. Giraud-Girard, J. Manz, M. Oppel
    Fluorescence lifetimes of 9-(N-carbazolyl)-anthracene: Effects of intramolecular vibrational redistribution and electronic transitions in coupled bright and dark states
    J. Chem. Phys. 112, 8819, (2000), DOI: 10.1063/1.481497

    6. M. Oppel, G. Paramonov
    Picosecond laser control of bond-selective dissociation and clockwise and anticlockwise rotation of the dissociation fragments: applications to a three-dimensional model of HONO2 in the ground electronic state.
    Chem. Phys. 250, 131-143, (1999), DOI: 10.1016/S0301-0104(99)00319-5

    5. M. Oppel, G. Paramonov
    Selective vibronic excitation and bond breaking by picosecond UV and IR laser pulses: application to a two-dimensional model of HONO2
    Chem. Phys. Lett. 313, 332-340, (1999), DOI: 10.1016/S0009-2614(99)01095-7

    4. M. Oppel, G. Paramonov
    Infrared-laser control of vibrational state redistribution during molecular dissociation: The time-dependent flux method in model simulations for HONO2 in the excited electronic state.
    Phys. Rev. A 60, 3663, (1999), DOI: 10.1103/PhysRevA.60.3663

    3. M. Oppel, G. Paramonov
    Ultrafast laser control of vibrational dynamics for a two-dimensional model of HONO2 in the ground electronic state: separation of conformers, control of the bond length, selective preparation of the discrete and the continuum states
    Chem. Phys. 232, 111-130, (1998), DOI: 10.1016/S0301-0104(98)00091-3

    2. J. Manz, M. Oppel, G. Paramonov
    Quasi-coherent molecular vibrations with energies above the dissociation threshold in the ground electronic state
    J. Phys. Chem. A 102, 4271-4276, (1998), DOI: 10.1021/jp980213z

Contact:
Univ.-Prof. Dr. Dr. h.c. Leticia González

Universität Wien
Institut für Theoretische Chemie
Währinger Str. 17 A-1090 Wien

phone:
+43-1-4277-52751 (secretary)
+43-1-4277-52750 (Prof. González)

fax: +43-1-4277-9527

email: office.theochem@univie.ac.at

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