Computational Photochemistry

Hans Lischka
University of Vienna (Universität Wien)


VSC project / type: 70019 / funded

VSC-1 / status: 2010-04-03 - 2015-03-28 / finished

Publications:

  • Borges Itamar Jr., Aquino Adelia J. A., Koehn Andreas, Nieman Reed, Hase William L., Chen Lin X., Lischka Hans
    Ab Initio Modeling of Excitonic and Charge-Transfer States in Organic Semiconductors: The PTB1/PCBM Low Band Gap System
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 135, 18252 (2013)

  • Sellner Bernhard, Barbatti Mario, Mueller Thomas, Domcke Wolfgang, Lischka Hans
    Ultrafast non-adiabatic dynamics of ethylene including Rydberg states
    MOLECULAR PHYSICS 111, 2439 (2013)

  • Nachtigallova Dana, Aquino Adelia J. A., Horn Shawn, Lischka Hans
    The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study
    PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES 12, 1496 (2013)

  • Plasser Felix, Lischka Hans
    Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution
    PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES 12, 1440 (2013)

  • Ruckenbauer Matthias, Barbatti Mario, Mueller Thomas, Lischka Hans
    Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment
    JOURNAL OF PHYSICAL CHEMISTRY A 117, 2790 (2013)

  • Panda Aditya N., Plasse Felix, Aquino Adelia J. A., Burghardt Irene, Lischka Hans
    Electronically Excited States in Poly(p-phenylenevinylene): Vertical Excitations and Torsional Potentials from High-Level Ab Initio Calculations
    JOURNAL OF PHYSICAL CHEMISTRY A 117, 2181 (2013)

  • Plasser Felix, Granucci Giovanni, Pittner Jiri, Barbatti Mario, Persico Maurizio, Lischka Hans
    Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer
    JOURNAL OF CHEMICAL PHYSICS 137, 22A514 (2012)

  • Plasser Felix, Aquino Adelia J. A., Hase William L., Lischka Hans
    UV Absorption Spectrum of Alternating DNA Duplexes. Analysis of Excitonic and Charge Transfer Interactions
    JOURNAL OF PHYSICAL CHEMISTRY A 116, 11151 (2012)

  • West Aaron C., Lynch Joseph D., Sellner Bernhard, Lischka Hans, Hase William L., Windus Theresa L.
    O+C2H4 potential energy surface: lowest-lying singlet at the multireference level
    THEORETICAL CHEMISTRY ACCOUNTS 131, 1279 (2012)

  • Antol Ivana, Eckert-Maksic Mirjana, Vazdar Mario, Ruckenbauer Matthias, Lischka Hans
    QM/MM non-adiabatic decay dynamics of formamide in polar and non-polar solvents
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 14, 13262 (2012)

  • Zeleny Tomas, Ruckenbauer Matthias, Aquino Adelia J. A., Mueller Thomas, Lankas Filip, Drsata Tomas, Hase William L., Nachtigallova Dana, Lischka Hans
    Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 134, 13662 (2012)

  • Plasser Felix, Lischka Hans
    Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 8, 2777 (2012)

  • Plasser Felix, Barbatti Mario, Aquino Adelia J. A., Lischka Hans
    Electronically excited states and photodynamics: a continuing challenge
    THEORETICAL CHEMISTRY ACCOUNTS 131, 1073 (2012)

  • Borges Itamar Jr., Barbatti Mario, Aquino Adelia J. A., Lischka Hans
    Electronic spectra of nitroethylene
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 112, 1225 (2012)

  • Faraji S., Vazdar M., Reddy V. Sivaranjana, Eckert-Maksic M., Lischka H., Koeppel H.
    Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole
    JOURNAL OF CHEMICAL PHYSICS 135, 154310 (2011)

  • Cwiklik Lukasz, Aquino Adelia J. A., Vazdar Mario, Jurkiewicz Piotr, Pittner Jiri, Hof Martin, Lischka Hans
    Absorption and Fluorescence of PRODAN in Phospholipid Bilayers: A Combined Quantum Mechanics and Classical Molecular Dynamics Study
    JOURNAL OF PHYSICAL CHEMISTRY A 115, 11428 (2011)

  • Pederzoli Marek, Pittner Jiri, Barbatti Mario, Lischka Hans
    Nonadiabatic Molecular Dynamics Study of the cis-trans Photoisomerization of Azobenzene Excited to the S-1 State
    JOURNAL OF PHYSICAL CHEMISTRY A 115, 11136 (2011)

  • Szymczak Jaroslaw J., Barbatti Mario, Lischka Hans
    Influence of the Active Space on CASSCF Nonadiabatic Dynamics Simulations
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 111, 3307 (2011)

  • Zeleny Tomas, Hobza Pavel, Nachtigallova Dana, Ruckenbauer Matthias, Lischka Hans
    PHOTODYNAMICS OF THE ADENINE MODEL 4-AMINOPYRIMIDINE EMBEDDED WITHIN DOUBLE STRAND OF DNA
    COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS 76, 631 (2011)

  • Nachtigallova Dana, Aquino Adelia J. A., Szymczak Jaroslaw J., Barbatti Mario, Hobza Pavel, Lischka Hans
    Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms
    JOURNAL OF PHYSICAL CHEMISTRY A 115, 5247 (2011)

  • Aquino Adelia J. A., Nachtigallova Dana, Hobza Pavel, Truhlar Donald G., Haettig Christof, Lischka Hans
    The Charge-Transfer States in a Stacked Nucleobase Dimer Complex: A Benchmark Study
    JOURNAL OF COMPUTATIONAL CHEMISTRY 32, 1217 (2011)

  • Barbatti Mario, Aquino Adelia J. A., Szymczak Jaroslaw J., Nachtigallova Dana, Lischka Hans
    Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13, 6145 (2011)

  • Szalay Peter G., Aquino Adelia J. A., Barbatti Mario, Lischka Hans
    Theoretical study of the excitation spectrum of azomethane
    CHEMICAL PHYSICS 380, 9 (2011)

  • Plasser Felix, Lischka Hans
    Semiclassical dynamics simulations of charge transport in stacked pi-systems
    JOURNAL OF CHEMICAL PHYSICS 134, 034309 (2011)

  • Barbatti Mario, Szymczak Jaroslaw J., Aquino Adelia J. A., Nachtigallova Dana, Lischka Hans
    The decay mechanism of photoexcited guanine - A nonadiabatic dynamics study
    JOURNAL OF CHEMICAL PHYSICS 134, 014304 (2011)

  • Barbatti Mario, Aquino Adelia J. A., Szymczak Jaroslaw J., Nachtigallova Dana, Hobza Pavel, Lischka Hans
    Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA 107, 21453 (2010)

  • Ruckenbauer Matthias, Barbatti Mario, Sellner Bernhard, Muller Thomas, Lischka Hans
    Azomethane: Nonadiabatic Photodynamical Simulations in Solution
    JOURNAL OF PHYSICAL CHEMISTRY A 114, 12585 (2010)

  • Szymczak Jaroslaw J., Mueller Thomas, Lischka Hans
    The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine
    CHEMICAL PHYSICS 375, 110 (2010)

  • Barbatti Mario, Pittner Jiri, Pederzoli Marek, Werner Ute, Mitric Roland, Bonacic-Koutecky Vlasta, Lischka Hans
    Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy
    CHEMICAL PHYSICS 375, 26 (2010)

  • Nachtigallova Dana, Barbatti Mario, Szymczak Jaroslaw J., Hobza Pavel, Lischka Hans
    The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution
    CHEMICAL PHYSICS LETTERS 497, 129 (2010)



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