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.
Hans Lischka | |
|---|---|
 | |
| Born | July 26, 1943 (age 81)[1] |
| Nationality | Austrian |
| 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) |
Biography
editHans 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 Russel 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.
Honors and awards
edit1980 Sandoz Prize for Chemistry
2008 Festschrift in Chemical Physics.[6]
2008 International Symposium on “Electron Correlation and Molecular Dynamics for Excited States and Photochemistry”, International Symposium in honor of Hans Lischka's 65th birthday, July 4, 2008
Scientific contributions, interests and production
editHans Lischka has published over 500 scientific papers, which have been cited more than 24,000 times with h-index=80, according to Google Scholar.[7]
Lischka has pioneered the development and implementation of highly parallelized MRCI, with analytical energy gradients[8] and analytical nonadiabatic couplings.[9] These methods were later fundamental for the implementation of the Newton-X program.[10] In 2010, Lischka's group published the first ab initio mapping of the deactivation mechanism of UV-excited canonical nucleobases.[11]
His current research interests include method developments in multireference theory[12] and computational photodynamics.[13] His work is also concerned with applications of computational chemistry to graphene defects,[14] polyradicloid systems,[15] organic photovoltaics,[16] interacting nucleobases,[17] and non-covalent interactions.[18]
Academic management activities
edit1992 – 1996 Director of the Institute for Theoretical Chemistry and Radiation Chemistry of University of Vienna
1993 – 1995 Head of the section Vienna, Lower Austria and Burgenland of the Austrian Chemical Society
2000 – 2004 Vice director of the Institute for Theoretical Chemistry and Structural Biology
References
edit- ^ "H. Lischka". info.tuwien.ac.at. Retrieved 2019-01-06.
- ^ 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.
- ^ 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.
- ^ a b 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.
- ^ 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.
- ^ "ScienceDirect". www.sciencedirect.com.
- ^ "Hans Lischka - Google Scholar Citations". scholar.google.com.
- ^ 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.
- ^ 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.
- ^ 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.
- ^ 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.
- ^ 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.
- ^ 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.
- ^ 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.
- ^ 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.
- ^ 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.
- ^ 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.
- ^ 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.