SFB ViCoM: F4105 Lischka (70151)

Hans Lischka
University of Vienna (Universität Wien)
Institute for Theoretical Chemistry, University of Vienna

VSC project / type: 70376 / funded

VSC-2 / status: 2012-11-13 - 2018-11-17 / active
VSC-3 / status: 2015-05-07 - 2019-05-09 / active

Publications:

  • Georgieva Ivelina, Aquino Adelia J A, Trendafilova Natasha, Lischka Hans
    High-level Ab Initio Absorption Spectra Simulations of Neutral, Anionic and Neutral+ Chromophore of Green Fluorescence Protein Chromophore Models in Gas Phase and Solution.
    Photochemistry and photobiology None, (2017)

  • Powell Andrew D., Dattani Nikesh S., Spada Rene F. K., Machado Francisco B. C., Lischka Hans, Dawes Richard
    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
    JOURNAL OF CHEMICAL PHYSICS 147, 094306 (2017)

  • Pinheiro Max Jr., Ferrao Luiz F. A., Bettanin Fernanda, Aquino Adelia J. A., Machado Francisco B. C., Lischka Hans
    How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19, 19225 (2017)

  • Das Anita, Mueller Thomas, Plasser Felix, Krisiloff David B., Carter Emily A., Lischka Hans
    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, 2612 (2017)

  • Nieman Reed, Das Anita, Aquino Adelia J. A., Amorim Rodrigo G., Machado Francisco B. C., Lischka Hans
    Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen
    CHEMICAL PHYSICS 482, 346 (2017)

  • Borges Itamar Jr., Uhl Elmar, Modesto-Costa Lucas, Aquino Adelia J. A., Lischka Hans
    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
    JOURNAL OF PHYSICAL CHEMISTRY C 120, 21818 (2016)

  • Silva Nadeesha J., Machado Francisco B. C., Lischka Hans, Aquino Adelia J. A.
    pi-pi stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18, 22300 (2016)

  • Vazdar Mario, Eckert-Maksic Mirjana, Lischka Hans
    The Antiferromagnetic Spin Coupling in Non-Kekule Acenes-Impressive Polyradical Character Revealed by High-Level Multireference Methods
    CHEMPHYSCHEM 17, 2013 (2016)

  • Das Anita, Mueller Thomas, Plasser Felix, Lischka Hans
    Polyradical Character of Triangular Non-Kekule Structures, Zethrenes, p-Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study
    JOURNAL OF PHYSICAL CHEMISTRY A 120, 1625 (2016)

  • Aquilante Francesco, Autschbach Jochen, Carlson Rebecca K., Chibotaru Liviu F., Delcey Mickael G., De Vico Luca, Galvan Ignacio Fdez, Ferre Nicolas, Frutos Luis Manuel, Gagliardi Laura, Garavelli Marco, Giussani Angelo, Hoyer Chad E., Li Manni Giovanni, L
    Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
    JOURNAL OF COMPUTATIONAL CHEMISTRY 37, 506 (2016)

  • Plasser Felix, Aquino Adelia J. A., Lischka Hans, Nachtigallova Dana
    Electronic Excitation Processes in Single-Strand and Double-Strand DNA: A Computational Approach
    PHOTOINDUCED PHENOMENA IN NUCLEIC ACIDS II: DNA FRAGMENTS AND PHENOMENOLOGICAL ASPECTS 356, 1 (2015)

  • Georgieva Ivelina, Aquino Adelia J. A., Plasser Felix, Trendafilova Natasha, Koehn Andreas, Lischka Hans
    Intramolecular Charge-Transfer Excited-State Processes in 4-(N,N-Dimethylamino)benzonitrile: The Role of Twisting and the pi sigma* State
    JOURNAL OF PHYSICAL CHEMISTRY A 119, 6232 (2015)

  • Machado Francisco B. C., Aquino Adelia J. A., Lischka Hans
    The electronic states of a double carbon vacancy defect in pyrene: a model study for graphene
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17, 12778 (2015)

  • Cardozo Thiago M., Aquino Adelia J. A., Barbatti Mario, Borges Itamar Jr., Lischka Hans
    Absorption and Fluorescence Spectra of Poly(p-phenylenevinylene) (PPV) Oligomers: An ab Initio Simulation
    JOURNAL OF PHYSICAL CHEMISTRY A 119, 1787 (2015)

  • Horn Shawn, Lischka Hans
    A comparison of neutral and charged species of one- and two-dimensional models of graphene nanoribbons using multireference theory
    JOURNAL OF CHEMICAL PHYSICS 142, 054302 (2015)

  • Machado Francisco B. C., Aquino Adelia J. A., Lischka Hans
    The Diverse Manifold of Electronic States Generated by a Single Carbon Defect in a Graphene Sheet: Multireference Calculations Using a Pyrene Defect Model
    CHEMPHYSCHEM 15, 3334 (2014)

  • Borges Itamar Jr., Aquino Adelia J. A., Lischka Hans
    A Multireference Configuration Interaction Study of the Photodynamics of Nitroethylene
    JOURNAL OF PHYSICAL CHEMISTRY A 118, 12011 (2014)

  • Aquino Adelia A. J., Borges Itamar Jr., Nieman Reed, Koehn Andreas, Lischka Hans
    Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16, 20586 (2014)

  • Horn Shawn, Plasser Felix, Mueller Thomas, Libisch Florian, Burgdoerfer Joachim, Lischka Hans
    A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory
    THEORETICAL CHEMISTRY ACCOUNTS 133, 1 (2014)



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