Ultrafast dynamics and spectroscopy of DNA/RNA nucleobases and analogues

Markus Oppel
University of Vienna (Universität Wien)
Institut für Theoretische Chemie, Institute of Theoretical Chemistry

VSC project / type: 70719 / funded

VSC-3 / status: 2015-04-21 - 2018-04-22 / active

Publications:

  • Ruckenbauer Matthias, Mai Sebastian, Marquetand Philipp, Gonzalez Leticia
    Photoelectron spectra of 2-thiouracil, 4-thiouracil, and 2,4-dithiouracil.
    The Journal of chemical physics 144, 074303 (2016)

  • Ruckenbauer Matthias, Mai Sebastian, Marquetand Philipp, Gonzalez Leticia
    Revealing Deactivation Pathways Hidden in Time-Resolved Photoelectron Spectra
    SCIENTIFIC REPORTS 6, 35522 (2016)

  • Mai Sebastian, Marquetand Philipp, Gonzalez Leticia
    Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 7, 1978 (2016)

  • Plasser Felix, Ruckenbauer Matthias, Mai Sebastian, Oppel Markus, Marquetand Philipp, Gonzalez Leticia
    Efficient and Flexible Computation of Many-Electron Wave Function Overlaps
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 12, 1207 (2016)

  • Crespo-Hernandez Carlos E, Martinez-Fernandez Lara, Rauer Clemens, Reichardt Christian, Mai Sebastian, Pollum Marvin, Marquetand Philipp, Gonzalez Leticia, Corral Ines
    Electronic and structural elements that regulate the excited-state dynamics in purine nucleobase derivatives.
    Journal of the American Chemical Society 137, 4368 (2015)

  • Mai Sebastian, Marquetand Philipp, Gonzalez Leticia
    A Static Picture of the Relaxation and Intersystem Crossing Mechanisms of Photoexcited 2-Thiouracil
    JOURNAL OF PHYSICAL CHEMISTRY A 119, 9524 (2015)

  • Richter Martin, Mai Sebastian, Marquetand Philipp, Gonzalez Leticia
    Ultrafast intersystem crossing dynamics in uracil unravelled by ab initio molecular dynamics
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16, 24423 (2014)

  • Mai Sebastian, Mueller Thomas, Plasser Felix, Marquetand Philipp, Lischka Hans, Gonzalez Leticia
    Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods
    JOURNAL OF CHEMICAL PHYSICS 141, 074105 (2014)



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