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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
2014 Study of the Diradicaloid Character in a Prototypical Pancake-Bonded Dimer: The Stacked Tetracyanoethylene (TCNE) Anion Dimer and the Neutral K2TCNE2 Complex Cui, Zhong-hua; Lischka, Hans; Mueller, Thomas; et al. Chemphyschem 15
2014 Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study Plasser, Felix; Crespo-Otero, Rachel; Pederzoli, Marek; et al. Journal of Chemical Theory and Computation 10
2014 The Diverse Manifold of Electronic States Generated by a Single Carbon Defect in a Graphene Sheet: Multireference Calculations Using a Pyrene Defect Model Machado, Francisco B. C.; Aquino, Adelia J. A.; Lischka, Hans Chemphyschem 15
2013 Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System Borges, Itamar, Jr.; Aquino, Adelia J. A.; Koehn, Andreas; et al. Journal of the American Chemical Society 135
2013 Comparison of Cluster, Slab, and Analytic Potential Models for the Dimethyl Methylphosphonate (DMMP)/TiO2(110) Intermolecular Interaction Yang, Li; Tunega, Daniel; Xu, Lai; et al. Journal of Physical Chemistry C 117
2013 Comparison of multireference configuration interaction potential energy surfaces for H O-2 -> HO2: the effect of internal contraction Harding, Lawrence B.; Klippenstein, Stephen J.; Lischka, Hans; et al. Theoretical Chemistry Accounts 133
2013 Direct dynamics simulation of dioxetane formation and decompositionvia the singlet center dot O-O-CH2-CH2 center dot biradical: Non-RRKM dynamics Sun, Rui; Park, Kyoyeon; de Jong, Wibe A.; et al. Abstracts of Papers of the American Chemical Society 245
2013 Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution Plasser, Felix; Lischka, Hans Photochemical & Photobiological Sciences 12
2013 Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations Panda, Aditya N.; Plasse, Felix; Aquino, Adelia J. A.; et al. Journal of Physical Chemistry a 117
2013 Multiscale Simulation of the Ground and Photo-Induced Charge-Separated States of a Molecular Triad in Polar Organic Solvent: Exploring the Conformations, Fluctuations, and Free Energy Landscapes Balamurugan, D.; Aquino, Adelia J. A.; de Dios, Francis; et al. Journal of Physical Chemistry B 117