Hans Lischka

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Hans Lischka
Lischka 2016.jpg
BornJuly 26, 1943 (1943-07-26) (age 82) [1]
Vienna, Austria
NationalityAustrian
Alma mater University of Vienna
Known for Ab initio multireference methods
Scientific career
Fields theoretical chemistry
Institutions Tianjin University (current)
Texas Tech University
University of Vienna
Notable students Mario Barbatti (postdoc)

Hans Lischka (born July 26, 1943) is an Austrian computational theoretical chemist specialized on development and application of multireference methods for the study of molecular excited states. [2] He is the main developer of the software package Columbus [3] for ab initio multireference calculations and co-developer of the Newton-X program.

Contents

Biography, education and career

Hans Lischka was born in Vienna, in 1943, and studied chemistry at the University of Vienna, where he earned a Ph.D. in 1969, being supervised by Gerhard Derflinger. He was a postdoc with Werner Kutzelnigg at the University of Karlsruhe in 1972-1973 and got his habilitation in theoretical chemistry in 1976. [4]

In 1980, he was a visiting professor with Isaiah Shavitt at the Ohio State University, where he started the development of a set of codes for multireference calculations in collaboration with Ron Shepard, Frank Brown, and Russell M. Pitzer. This set of programs later became the Columbus system. [5] Hans Lischka became a professor of theoretical chemistry at the University of Vienna also in 1980. [4]

Between 2011 and 2015, Hans Lischka was a research professor at Texas Tech University in Lubbock, Texas. In 2015, he took a position as professor at the School of Pharmaceutical Sciences, Tianjin University in Tianjin, China.

In addition to his academic work, Lischka has served as the director of the Institute for Theoretical Chemistry and Radiation Chemistry of the University of Vienna (1992-1996), head of the section Vienna, Lower Austria and Burgenland of the Austrian Chemical Society (1993-1995) and vice director of the Institute for Theoretical Chemistry and Structural Biology (2000-2004).[ citation needed ]

Honors and awards

Scientific contributions, interests and achievements

Lischka is responsible for the development and implementation of highly parallelized MRCI, with analytical energy gradients [7] and analytical nonadiabatic couplings. [8] These methods later became the heart of the Newton-X program. [9] In 2010, Lischka's group published the first ab initio mapping of the deactivation mechanism of UV-excited canonical nucleobases. [10]

His current research interests include method developments in multireference theory [11] and computational photodynamics. [12] His work is also concerned with applications of computational chemistry to graphene defects, [13] polyradicloid systems, [14] organic photovoltaics, [15] interacting nucleobases, [16] and non-covalent interactions. [17] To date, Lischka has published over 500 scientific papers. [18]

References

  1. ↑ "H. Lischka". info.tuwien.ac.at. Retrieved 2019-01-06.[ permanent dead link ]
  2. ↑ Lischka, Hans; Nachtigallová, Dana; Aquino, Adélia J. A.; Szalay, Péter G.; Plasser, Felix; Machado, Francisco B. C.; Barbatti, Mario (24 July 2018). "Multireference Approaches for Excited States of Molecules" (PDF). Chemical Reviews. 118 (15): 7293–7361. doi:10.1021/acs.chemrev.8b00244. PMID   30040389. S2CID   206542530.
  3. ↑ Lischka, Hans; Müller, Thomas; Szalay, Péter G.; Shavitt, Isaiah; Pitzer, Russell M.; Shepard, Ron (March 2011). "Columbus-a program system for advanced multireference theory calculations". Wiley Interdisciplinary Reviews: Computational Molecular Science. 1 (2): 191–199. doi:10.1002/wcms.25. S2CID   95898474.
  4. 1 2 Barbatti, Mario; Köppel, Horst; Shepard, Ron; Szalay, Péter G. (June 2008). "Electron correlation and molecular dynamics for excited states and photochemistry". Chemical Physics. 349 (1–3): vii–viii. Bibcode:2008CP....349D...7B. doi:10.1016/j.chemphys.2008.05.017.
  5. ↑ Shepard, Ron; Shavitt, Isaiah; Pitzer, Russell M.; Comeau, Donald C.; Pepper, Melanie; Lischka, Hans; Szalay, Peter G.; Ahlrichs, Reinhart; Brown, Franklin B.; Zhao, Jian-Guo (12 March 1988). "A progress report on the status of the COLUMBUSMRCI program system". International Journal of Quantum Chemistry. 34 (S22): 149–165. doi:10.1002/qua.560340819.
  6. ↑ "ScienceDirect". www.sciencedirect.com.
  7. ↑ LISCHKA, H.; DALLOS, M.; SHEPARD, R. (10 June 2002). "Analytic MRCI gradient for excited states: formalism and application to the n-π∗ valence- and n-(3s,3p) Rydberg states of formaldehyde". Molecular Physics. 100 (11): 1647–1658. Bibcode:2002MolPh.100.1647L. doi:10.1080/00268970210155121. S2CID   97307361.
  8. ↑ Lischka, Hans; Dallos, Michal; Szalay, Péter G.; Yarkony, David R.; Shepard, Ron (22 April 2004). "Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism". The Journal of Chemical Physics. 120 (16): 7322–7329. Bibcode:2004JChPh.120.7322L. doi:10.1063/1.1668615. PMID   15267642. S2CID   21157929.
  9. ↑ Barbatti, Mario; Granucci, Giovanni; Persico, Maurizio; Ruckenbauer, Matthias; Vazdar, Mario; Eckert-Maksić, Mirjana; Lischka, Hans (August 2007). "The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems". Journal of Photochemistry and Photobiology A: Chemistry. 190 (2–3): 228–240. doi:10.1016/j.jphotochem.2006.12.008.
  10. ↑ Barbatti, M.; Aquino, A. J. A.; Szymczak, J. J.; Nachtigallova, D.; Hobza, P.; Lischka, H. (29 November 2010). "Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases". Proceedings of the National Academy of Sciences. 107 (50): 21453–21458. Bibcode:2010PNAS..10721453B. doi: 10.1073/pnas.1014982107 . PMC   3003128 . PMID   21115845.
  11. ↑ Das, Anita; Müller, Thomas; Plasser, Felix; Krisiloff, David B.; Carter, Emily A.; Lischka, Hans (2 May 2017). "Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor–Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene". Journal of Chemical Theory and Computation. 13 (6): 2612–2622. doi:10.1021/acs.jctc.7b00156. PMID   28441477. S2CID   4232789.
  12. ↑ Cardozo, Thiago Messias; Galliez, Andre Pessoa; Borges, Itamar; Plasser, Felix; Aquino, Adelia J. A.; Barbatti, Mario; Lischka, Hans (2019). "Dynamics of benzene excimer formation from the parallel-displaced dimer". Physical Chemistry Chemical Physics. 21 (26): 13916–13924. doi:10.1039/c8cp06354k. PMID   30570626. S2CID   58542427.
  13. ↑ Plasser, Felix; Pašalić, Hasan; Gerzabek, Martin H.; Libisch, Florian; Reiter, Rafael; Burgdörfer, Joachim; Müller, Thomas; Shepard, Ron; Lischka, Hans (25 February 2013). "The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons". Angewandte Chemie International Edition. 52 (9): 2581–2584. doi:10.1002/anie.201207671. PMC   3648980 . PMID   23355507.
  14. ↑ Das, Anita; Müller, Thomas; Plasser, Felix; Lischka, Hans (25 February 2016). "Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, -Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study". The Journal of Physical Chemistry A. 120 (9): 1625–1636. Bibcode:2016JPCA..120.1625D. doi:10.1021/acs.jpca.5b12393. PMC   4789636 . PMID   26859789.
  15. ↑ Borges, Itamar; Aquino, Adélia J. A.; Köhn, Andreas; Nieman, Reed; Hase, William L.; Chen, Lin X.; Lischka, Hans (25 November 2013). "Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System". Journal of the American Chemical Society. 135 (49): 18252–18255. doi:10.1021/ja4081925. PMID   24215627.
  16. ↑ Plasser, Felix; Lischka, Hans (2013). "Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution". Photochemical & Photobiological Sciences. 12 (8): 1440–52. doi: 10.1039/c3pp50032b . PMID   23737069.
  17. ↑ Pašalić, Hasan; Aquino, Adelia J. A.; Tunega, Daniel; Haberhauer, Georg; Gerzabek, Martin H.; Lischka, Hans (23 March 2017). "Cation–π interactions in competition with cation microhydration: a theoretical study of alkali metal cation–pyrene complexes". Journal of Molecular Modeling. 23 (4): 131. doi:10.1007/s00894-017-3302-3. PMC   5364259 . PMID   28337678.
  18. ↑ "Hans Lischka - Google Scholar Citations". scholar.google.com.
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