Excited States and Dynamics of Functional Re(I) Complexes Embedded in Metalloproteins (DeNeTheor)

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

VSC project / type: 71065 / funded

VSC-3 / status: 2017-10-20 - 2019-10-21 / active

Publications:

  • Plasser Felix, Gomez Sandra, Menger Maximilian F. S. J., Mai Sebastian, Gonzalez Leticia
    Highly efficient surface hopping dynamics using a linear vibronic coupling model
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21, 57 (2019)

  • 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, Gattuso Hugo, Monari Antonio, Gonzalez Leticia
    Novel Molecular-Dynamics-Based Protocols for Phase Space Sampling in Complex Systems
    FRONTIERS IN CHEMISTRY 6, 495 (2018)

  • Schnappinger Thomas, Marazzi Marco, Ma Sebastian, Monari Antonio, Gonzalez Leticia, de Vivie-Riedle Regina
    Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION 14, 4530 (2018)

  • Mai Sebastian, Plasser Felix, Dorn Johann, Fumanal Maria, Daniel Chantal, Gonzalez Leticia
    Quantitative wave function analysis for excited states of transition metal complexes
    COORDINATION CHEMISTRY REVIEWS 361, 74 (2018)



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