个人简历

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

研究领域

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; on‐the-fly nonadiabatic photodynamics (programsystemNEWTON-X) with application to biological systems including QM/MM approach.

近期论文

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 2017 Structure and electronic states of a graphene double vacancy with an embedded Si dopant Nieman, Reed; Aquino, Adelia J. A.; Hardcastle, Trevor P.; et al. Journal of Chemical Physics 147 2016 Insight into the Excited State Electronic and Structural Properties of the Organic Photovoltaic Donor Polymer Poly(thieno[3,4-b]thiophene benzodithiophene) by Means of ab Initio and Density Functional Theory Borges, Itamar, Jr.; Uhl, Elmar; Modesto-Costa, Lucas; et al. Journal of Physical Chemistry C 120 2016 Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K.; et al. Journal of Computational Chemistry 37 2016 New Insights into the State Trapping of UV-Excited Thymine Stojanovic, Ljiljana; Bai, Shuming; Nagesh, Jayashree; et al. Molecules 21 2016 New Insights into the State Trapping of UV-Excited Thymine. Stojanovic, Ljiljana; Bai, Shuming; Nagesh, Jayashree; et al. Molecules (Basel, Switzerland) 21 2016 pi-pi stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions Silva, Nadeesha J.; Machado, Francisco B. C.; Lischka, Hans; et al. Physical Chemistry Chemical Physics 18 2016 Polyradical Character of Triangular Non-Kekule Structures, Zethrenes, p-Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study Das, Anita; Mueller, Thomas; Plasser, Felix; et al. Journal of Physical Chemistry a 120 2016 The Antiferromagnetic Spin Coupling in Non-Kekule Acenes-Impressive Polyradical Character Revealed by High-Level Multireference Methods Vazdar, Mario; Eckert-Maksic, Mirjana; Lischka, Hans Chemphyschem 17 2015 A comparison of neutral and charged species of one- and two-dimensional models of graphene nanoribbons using multireference theory Horn, Shawn; Lischka, Hans Journal of Chemical Physics 142 2015 Absorption and Fluorescence Spectra of Poly(p-phenylenevinylene) (PPV) Oligomers: An ab Initio Simulation Cardozo, Thiago M.; Aquino, Adelia J. A.; Barbatti, Mario; et al. Journal of Physical Chemistry a 119