 | 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 Quantum Computing in Chemistry |
| Short Biography |
| Study of Chemistry, University of Erlangen-Nuremberg, 1989-1995 PhD in Theoretical Chemistry, Freie Universität Berlin, 1996-1998 Researcher (tenured), Freie Universitä Berlin, 1998-2011 Senior Scientist, University of Vienna since 2011 |
| Functions |
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| Memberships |
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| News |
| Publications |
COLUMBUS — an Efficient and General Program Package for Ground and Excited State Computations Including Spin-Orbit Couplings and Dynamics J. Phys. Chem., (accepted), (2025), DOI: 10.1021/acs.jpca.5c02047 41. E. Sangiogo Gil, M. Oppel, J. Kottmann, L. González SHARC meets TEQUILA: Mixed Quantum-Classical Dynamics on a Quantum Computer using a Hybrid Quantum-Classical Algorithm Chem. Sci. 16, 596-609, (2025), DOI: 10.1039/D4SC04987J Cover Image:
This article is part of the themed collection:
E. Sangiogo Gil, M. Oppel, J. Kottmann, L. González
Drug Design on Quantum Computers Nature Physics 20, 549–557, (2024), DOI: 10.1038/s41567-024-02411-5 R. Santagati, A. Aspuru-Guzik, R. Babbush, M. Degroote, L. González, E. Kyoseva, N. Moll, M. Oppel, R. M. Parrish, N. C. Rubin, M. Streif, C. S. Tautermann, H. Weiss, N. Wiebe, C. Utschig-Utschig The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry J. Chem. Theory Comput. 19, 6933-6991, (2023), DOI: 10.1021/acs.jctc.3c00182 G. Li Manni, I. F. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J. J. Bao, S. Battaglia, L. Birnoschi, A. Blanco-González, S. I. Bokarev, R.
Broer, R. Cacciari, P. B. Calio, R. K. Carlson, R. Carvalho Couto, L. Cerdán, L. F. Chibotaru, N.
F. Chilton, J. R. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R. E. Daoud, N. Dattani, P.
Decleva, C. de Graaf, M. G. Delcey, L. De Vico, W. Dobrautz, S. S. Dong, R. Feng, N. Ferré, M. Filatov(Gulak), L. Gagliardi, M. Garavelli, L. González, Y. Guan, M. Guo, M. R. Hennefarth, M. R. Hermes, C. E. Hoyer, M. Huix-Rotllant, V. K. Jaiswal, A. Kaiser, D. S. Kaliakin , M. Khamesian, D. S. King, V. Kochetov, M. Krośnicki, A. A. Kumaar, E. D. Larsson, S. Lehtola, M.-B. Lepetit, H. Lischka, P. López Ríos, M. Lundberg, D. Ma, S. Mai, P. Marquetand , I. C. D. Merritt, F. Montorsi, M.
Mörchen, A. Nenov, V. H. A. Nguyen, Y. Nishimoto, M. S. Oakley, M. Olivucci, M. Oppel, D.
Padula, R. Pandharkar, Q. M. Phung, F. Plasser, G. Raggi, E. Rebolini, M. Reiher, I. Rivalta, D. Roca-Sanjuán, T. Romig, A. A. Safari, A. Sánchez-Mansilla, A. M. Sand, I. Schapiro, T. R. Scott, J. Segarra-Martí, F. Segatta, D.-C. Sergentu, P. Sharma, R. Shepard, Y. Shu, J. K. Staab, T. P. Straatsma, L. K. Sørensen, B. N. C. Tenorio, D. G. Truhlar, L. Ungur, M. Vacher, V. Veryazov, T. A. Voss, O. Weser, D. Wu, X. Yang, D. Yarkony, C. Zhou, J. P. Zobel, R. Lindh GÖCH-Arbeitsgruppen stellen sich vor: AG ,,Computational Chemistry" Nach. Chem. 70, 82-83, (2022), DOI: 10.1002/nadc.20224122720 37. M. Oppel Wie die Universität Wien High Performance Computing in der theoretischen Chemie nutzt HPE Tech Talk Austria, Germany, Switzerland , , (2022) 36. J. Fletcher-Charles, R. Ferreira, M. Abraham, D. Romito, M. Oppel, L. González, D. Bonifazi Oxygen-Doped PAH Electrochromes: Difurano, Dipyrano and Furano-Pyrano Containing Naphthalene-Cored Molecules Eur. J. Org. Chem. 2022, e202101166, (2022), DOI: 10.1002/ejoc.202101166 J. Fletcher-Charles, R. Ferreira, M. Abraham, D. Romito, M. Oppel, L. González, D. Bonifazi
A Density Matrix Renormalization Group Study of the Low-Lying Excited States of a Molybdenum Carbonyl-Nitrosyl Complex Chem. Phys. Chem. 22, 2371-2377, (2021), DOI: 10.1002/cphc.202100549 34. 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 33. 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 Moleküle im Gebirge NiU-Chemie 160, 8-12, (2017) 31. 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 30. 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 29. 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 28. M. Oppel, J. J. Nogueira, L. González Mit Theoretischer Chemie photodynamische Wirkstoffe entwickeln Laborpraxis 11, 24-26, (2015) 27. 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 26. M. Oppel 50. Symposium für Theoretische Chemie in Wien Bunsen Magazin 1, 26-27, (2015) 25. 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 50. Symposium für Theoretische Chemie Nachrichten aus der Chemie 62, 1224-1225, (2014), DOI: 10.1002/nadc.201490434 23. 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 22. M. Oppel, L. González 50 Jahre Symposium für Theoretische Chemie und 3000 Jahre Atome, Moleküle und chemische Bindung Bunsen Magazin 2, 52, (2014) 21. 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 20. 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) 19. 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 18. 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 17. M. Oppel Review of: Steven A. Edwards, The Nanotech pioneers: Where Are They Taking Us Biospektrum 5, 572, (2006) 16. 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 15. 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 14. 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 13. 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 12. 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 11. 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 10. 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 9. 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 8. 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 7. 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 6. 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 5. 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 4. 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 3. 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 2. 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 1. 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 |