Ultrafast Photoinduced Chemical Dynamics

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

VSC project / type: 70264 / internal

VSC-3 / status: 2015-03-26 - 2020-03-28 / active
VSC-2 / status: 2012-02-10 - 2019-02-14 / finished
VSC-1 / status: 2012-01-25 - 2015-03-28 / finished
Mach-2 / status: 2018-02-21 - 2019-02-21 / finished

Publications:

  • Avagliano Davide, Sanchez-Murcia Pedro A, Gonzalez Leticia
    DNA-binding mechanism of spiropyran photoswitches: the role of electrostatics.
    Physical chemistry chemical physics : PCCP 21, 8614 (2019)

  • Gomez Sandra, Ibele Lea M., Gonzalez Leticia
    The 3s Rydberg state as a doorway state in the ultrafast dynamics of 1,1-difluoroethylene
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21, 4871 (2019)

  • Gastegger Michael, Gonzalez Leticia, Marquetand Philipp
    Exploring density functional subspaces with genetic algorithms
    MONATSHEFTE FUR CHEMIE 150, 173 (2019)

  • Sandler Isolde, Nogueira Juan J, Gonzalez Leticia
    Solvent reorganization triggers photo-induced solvated electron generation in phenol.
    Physical chemistry chemical physics : PCCP None, (2018)

  • Mai Sebastian, Mohamadzade Abed, Marquetand Philipp, Gonzalez Leticia, Ullrich Susanne
    Simulated and Experimental Time-Resolved Photoelectron Spectra of the Intersystem Crossing Dynamics in 2-Thiouracil
    MOLECULES 23, 2836 (2018)

  • Mai Sebastian, Marquetand Philipp, Gonzalez Leticia
    Nonadiabatic dynamics: The SHARC approach
    WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE 8, e1370 (2018)

  • Zobel J. Patrick, Heindl Moritz, Nogueira Juan J., Gonzalez Leticia
    Vibrational Sampling and Solvent Effects on the Electronic Structure of the Absorption Spectrum of 2-Nitronaphthalene
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14, 3205 (2018)

  • Zobel J. Patrick, Nogueira Juan J., Gonzalez Leticia
    Mechanism of Ultrafast Intersystem Crossing in 2-Nitronaphthalene
    CHEMISTRY-A EUROPEAN JOURNAL 24, 5379 (2018)

  • 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)

  • 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)

  • Mai Sebastian, Marquetand Philipp, Gonzalez Leticia
    A General Method to Describe Intersystem Crossing Dynamics in Trajectory Surface Hopping
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 115, 1215 (2015)

  • Zobel J. Patrick, Nogueira Juan J., Gonzalez Leticia
    Quenching of Charge Transfer in Nitrobenzene Induced by Vibrational Motion
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 6, 3006 (2015)

  • Kinzel Daniel, Zilberg Shmuel, Gonzalez Leticia
    Origin of the Regioselectivity in the Gas-Phase Aniline+CH3+ Electrophilic Aromatic Substitution
    CHEMPHYSCHEM 16, 2366 (2015)

  • Gastegger Michael, Marquetand Philipp
    High-Dimensional Neural Network Potentials for Organic Reactions and an Improved Training Algorithm
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 11, 2187 (2015)

  • Latorre Federico, Guthmuller Julien, Marquetand Philipp
    A spectroscopic study of the cis/trans-isomers of penta-2,4-dienoic acid attached to gold nanoclusters
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17, 7648 (2015)

  • Kinzel Daniel, Zilberg Shmuel, Gonzalez Leticia
    Gas-phase electrophilic aromatic substitution mechanism with strong electrophiles explained by ab initio non-adiabatic dynamics
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 16, 18686 (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)

  • Mai Sebastian, Marquetand Philipp, Gonzalez Leticia
    Non-adiabatic and intersystem crossing dynamics in SO2. II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations
    JOURNAL OF CHEMICAL PHYSICS 140, 204302 (2014)

  • Mai Sebastian, Marquetand Philipp, Richter Martin, Gonzalez-Vazquez Jesus, Gonzalez Leticia
    Singlet and Triplet Excited-State Dynamics Study of the Keto and Enol Tautomers of Cytosine
    CHEMPHYSCHEM 14, 2920 (2013)

  • Richter Martin, Marquetand Philipp, Gonzalez-Vazquez Jesus, Sola Ignacio, Gonzalez Leticia
    Femtosecond Intersystem Crossing in the DNA Nucleobase Cytosine
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS 3, 3090 (2012)



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