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Hans Lischka——Professor

Room B609, Building 24, Tianjin University
School of Pharmaceutical Science and Technology
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Education Experience
1969 Ph. D. University of Vienna, Austria
1972 Postdoctoral University of Karlsruhe, Germany
Professional Experience
1976-1976 Associate Professor University of Vienna
1976-1980 Associate Professor University of Vienna
1980-2008 Professor University of Vienna
2008-2010 Visiting Professor Czech Academy of Sciences
2011-2015 Research Professor Texas Tech University
2015-2016 Professor Tianjin University
Research Area

The research in the group of Lischka involves investigation of defect structures in materials with current applications to: grapheme nanoribbons, excitonic coupling and charge transfer in p-conjugated polymers as applied to photovoltaics, photostability of DNA; development of high-level quantum hemical methods and computer codes in the framework of COLUMBUS; full parallelization of MRCI method including analytic energyg radients and nonadiabatic couplings; onthe-fly nonadiabatic photodynamics (programsystemNEWTON-X) with application to biological systems including QM/MM approach.



Honors and Awards
1971 Award Prize from the Theodor-Körner Foundation
1980 Sandoz Prize for Chemistry
1980 Max Kade fellowship of the Austrian Academy of Sciences for Visiting Professor at the Ohio State University
2003 International Symposium on “Recent Developments in Computational Chemistry – Can Theory Answer Questions in Applied Natural Sciences?” In honor of 60th birthday of Hans Lischka, Vienna, June 17, 2003
2008 Special Issue Chemical Physics in honor of 65th birthday of Hans Lischka
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
2008 1st place in the “Competition for a Full Professor position in Theoretical Chemistry”, Federal University of ABC, Sao Paulo, Brazil
2014-16 Visiting Professor and host in the framework of the Brazilian Scientific Mobility Program at the Military Institute of Engineering (IME), Rio de Janeiro, Brazil
Highlighted Publications
Machado, F. B. C.; Aquino, A. J. A.; Lischka, H. The diverse manifold of electronic states generated by a single carbon defect in a graphene sheet: multireference calculations using a pyrene defect model. Chem. Phys. Chem. 2014, 15, 3334.
Plasser, F.; Pašalić, H.; Gerzabek, M. H.; Libisch, F.; Reiter, R.; Burgdörfer, J.; Müller, Th.; Shepard, R.; Lischka, H. The multiradical character of one- and two-dimensional graphene nanoribbons. Angew. Chem., Int. Ed. 2013, 52, 2581.
Szalay, P. G.; Müller, Th.; Gidofalvi, G.; Lischka, H.; Shepard. R. Multiconfiguration self-consistent field and multireference configuration interaction methods and applications. Chem. Rev. 2012, 112, 108.
Plasser, F.; Lischka, H. Semi-classical dynamics simulations of charge transport in stacked ‐systems. J. Chem. Phys. 2011, 134, 034309.
Barbatti, M.; Aquino, A. J. A.; Szymczak, J. J.; Nachtigallová, D.; Hobza, P.; Lischka, H. On the relaxation mechanisms of UV-­‐photoexcited DNA and RNA nucleobases. Proc. Nat. Acad. Sci. USA 2010, 107, 21453.
ResearcherID Publications
Year Title Author(s) Source Volume
2017 Cation-pi interactions in competition with cation microhydration: a theoretical study of alkali metal cation-pyrene complexes Pasalic, Hasan; Aquino, Adelia J. A.; Tunega, Daniel; et al. Journal of Molecular Modeling 23
2017 Cation-pi interactions in competition with cation microhydration: a theoretical study of alkali metal cation-pyrene complexes. Pasalic, Hasan; Aquino, Adelia J A; Tunega, Daniel; et al. Journal of molecular modeling 23
2017 Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons Luzanov, Anatoliy V.; Plasser, Felix; Das, Anita; et al. Journal of Chemical Physics 146
2017 High-level Ab Initio Absorption Spectra Simulations of Neutral, Anionic and Neutral plus Chromophore of Green Fluorescence Protein Chromophore Models in Gas Phase and Solution Georgieva, Ivelina; Aquino, Adelia J. A.; Trendafilova, Natasha; et al. Photochemistry and Photobiology 93
2017 How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen Pinheiro, Max, Jr.; Ferrao, Luiz F. A.; Bettanin, Fernanda; et al. Physical Chemistry Chemical Physics 19
2017 Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI Powell, Andrew D.; Dattani, Nikesh S.; Spada, Rene F. K.; et al. Journal of Chemical Physics 147
2017 Lagrange function method for energy optimization directly in the space of natural orbitals Wang, Yu; Wang, Jian; Lischka, Hans International Journal of Quantum Chemistry 117
2017 Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene Das, Anita; Mueller, Thomas; Plasser, Felix; et al. Journal of Chemical Theory and Computation 13
2017 Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen Nieman, Reed; Das, Anita; Aquino, Adelia J. A.; et al. Chemical Physics 482
2017 Singlet L-a and L-b Bands for N-Acenes (N=2-7): A CASSCF/CASPT2 Study Bettanin, Fernanda; Ferrao, Luiz F. A.; Pinheiro, Max, Jr.; et al. Journal of Chemical Theory and Computation 13