个人简介
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
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A comprehensive analysis of charge transfer effects on donor‐pyrene (bridge)‐acceptor systems using different substituents
Journal of Computational Chemistry
2023-12-05 | Journal article
DOI: 10.1002/jcc.27208
CONTRIBUTORS: Itamar Borges, Jr; Roberta M. P. O. Guimarães; Gabriel Monteiro‐de‐Castro; Nathália M. P. Rosa; Reed Nieman; Hans Lischka; Adelia J. A. Aquino
Quantification of the Ionic Character of Multiconfigurational Wave Functions: The Qat Diagnostic
The Journal of Physical Chemistry A
2023-11-23 | Journal article
DOI: 10.1021/acs.jpca.3c05559
CONTRIBUTORS: Silmar A. do Monte; Rene F. K. Spada; Rodolpho L. R. Alves; Lachlan Belcher; Ron Shepard; Hans Lischka; Felix Plasser
Stability and Reactivity of the Phenalene and Olympicene Isomers
The Journal of Physical Chemistry A
2023-11-16 | Journal article
DOI: 10.1021/acs.jpca.3c04331
CONTRIBUTORS: Luiz F. A. Ferrão; Marcelo A. P. Pontes; Gabriel F. S. Fernandes; Fernanda Bettanin; Adélia J. A. Aquino; Hans Lischka; Dana Nachtigallova; Francisco B. C. Machado
High-Level Multireference Investigations on the Electronic States in Single-Vacancy (SV) Graphene Defects Using a Pyrene-SV Model
The Journal of Physical Chemistry A
2023-10-12 | Journal article
DOI: 10.1021/acs.jpca.3c04099
CONTRIBUTORS: Reed Nieman; Vytor P. Oliveira; Bhumika Jayee; Adelia. J. A. Aquino; Francisco B. C. Machado; Hans Lischka
Spin-density calculation via the graphical unitary group approach
Molecular Physics
2023-06-18 | Journal article
DOI: 10.1080/00268976.2022.2091049
CONTRIBUTORS: Rene F. K. Spada; Maurício P. Franco; Reed Nieman; Adelia J. A. Aquino; Ron Shepard; Felix Plasser; Hans Lischka
Extremely Long C–C Bonds Predicted beyond 2.0 Å
The Journal of Physical Chemistry A
2023-05-25 | Journal article
DOI: 10.1021/acs.jpca.3c01209
CONTRIBUTORS: Eero J. J. Korpela; Jhonatas R. Carvalho; Hans Lischka; Miklos Kertesz
Structural stability and the low‐lying singlet and triplet states of BN‐n‐acenes, n = 1–7
Journal of Computational Chemistry
2023-03-05 | Journal article
DOI: 10.1002/jcc.27038
CONTRIBUTORS: Bruno D. Milanez; Gustavo M. dos Santos; Max Pinheiro, Jr; Leonardo T. Ueno; Luiz F. A. Ferrão; Adelia J. A. Aquino; Hans Lischka; Francisco B. C. Machado
Polyradical character assessment using multireference calculations and comparison with density-functional derived fractional occupation number weighted density analysis
Physical Chemistry Chemical Physics
2023 | Journal article
DOI: 10.1039/D3CP03734G
CONTRIBUTORS: Reed Nieman; Jhonatas R. Carvalho; Bhumika Jayee; Andreas Hansen; Adelia J. A. Aquino; Miklos Kertesz; Hans Lischka
Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states
The Journal of Chemical Physics
2022-10-21 | Journal article
DOI: 10.1063/5.0113908
CONTRIBUTORS: Gabriel Braun; Itamar Borges, Jr.; Adélia J. A. Aquino; Hans Lischka; Felix Plasser; Silmar A. do Monte; Elizete Ventura; Saikat Mukherjee; Mario Barbatti
A general new method for calculating the molecular nonpolar surface for analysis of LC-MS data
International Journal of Mass Spectrometry
2021-03 | Journal article
DOI: 10.1016/j.ijms.2020.116495
CONTRIBUTORS: Rabin Dhakal; Reed Nieman; Daniel C.A. Valente; Thiago M. Cardozo; Bhumika Jayee; Amna Aqdas; Wenjing Peng; Adelia J.A. Aquino; Yehia Mechref; Hans Lischka et al.
Reaction mechanism for fluorination reactions with hydroxylated alumina sites: Pathways promoting aluminum combustion
The Journal of Chemical Physics
2021-03-14 | Journal article
DOI: 10.1063/5.0040189
CONTRIBUTORS: Daniel Tunega; Michelle L. Pantoya; Reed Nieman; Hans Lischka; Adelia J. A. Aquino
Exploration of Graphene Defect Reactivity toward a Hydrogen Radical Utilizing a Preactivated Circumcoronene Model
The Journal of Physical Chemistry A
2021-02-11 | Journal article
DOI: 10.1021/acs.jpca.0c09255
CONTRIBUTORS: Reed Nieman; Adelia J. A. Aquino; Hans Lischka
Effects on the aromaticity and on the biradicaloid nature of acenes by the inclusion of a cyclobutadiene linkage
Theoretical Chemistry Accounts
2020-07 | Journal article
DOI: 10.1007/s00214-020-02624-w
CONTRIBUTORS: Bruno D. Milanez; Julio C. V. Chagas; Max Pinheiro Jr; Adelia J. A. Aquino; Hans Lischka; Francisco B. C. Machado
The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry
The Journal of Chemical Physics
2020-04-07 | Journal article
DOI: 10.1063/1.5144267
CONTRIBUTORS: Hans Lischka; Ron Shepard; Thomas Müller; Péter G. Szalay; Russell M. Pitzer; Adelia J. A. Aquino; Mayzza M. Araújo do Nascimento; Mario Barbatti; Lachlan T. Belcher; Jean-Philippe Blaudeau et al.
Benchmark ab initio calculations on intermolecular structures and the exciton character of poly(p-phenylenevinylene) dimers
The Journal of Chemical Physics
2020-01-31 | Journal article
DOI: 10.1063/1.5139411
CONTRIBUTORS: Reed Nieman; Adelia J. A. Aquino; Hans Lischka
A systematic analysis of excitonic properties to seek optimal singlet fission: the BN-substitution patterns in tetracene
Journal of Materials Chemistry C
2020 | Journal article
DOI: 10.1039/C9TC06581D
CONTRIBUTORS: Max Pinheiro; Francisco B. C. Machado; Felix Plasser; Adélia J. A. Aquino; Hans Lischka
Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots
Physical Chemistry Chemical Physics
2019 | Journal article
DOI: 10.1039/C9CP00635D
CONTRIBUTORS: Baimei Shi; Dana Nachtigallová; Adélia J. A. Aquino; Francisco B. C. Machado; Hans Lischka
Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation
The Journal of Physical Chemistry Letters
2019-09-19 | Journal article
DOI: 10.1021/acs.jpclett.9b02214
CONTRIBUTORS: Baimei Shi; Dana Nachtigallová; Adélia J. A. Aquino; Francisco B. C. Machado; Hans Lischka
A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine
The Journal of Physical Chemistry A
2019-03-14 | Journal article
DOI: 10.1021/acs.jpca.8b12440
CONTRIBUTORS: Thais Scott; Reed Nieman; Adam Luxon; Boyi Zhang; Hans Lischka; Laura Gagliardi; Carol A. Parish
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
The Journal of Chemical Physics
2017-09-07 | Journal article
DOI: 10.1063/1.4990673
CONTRIBUTORS: Andrew D. Powell; Nikesh S. Dattani; Rene F. K. Spada; Francisco B. C. Machado; Hans Lischka; Richard Dawes
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