Design and Parameterization of a DFT/MRCI Hamiltonian for Radicals with Odd Numbers of Electrons

• Applicant: Professorin Dr. Christel M. Marian
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2013 to 2021
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 245515727

• Final Report Year: 2021

No abstract available

Publications

• DFT/MRCI Hamiltonian for Odd and Even Numbers of Electrons, J. Chem. Phys. 147, 194104 (2017)
  Heil, Adrian & Marian, Christel M.
  
• On the Performance of DFT/MRCI Hamiltonians for Electronic Excitations in Transition Metal Complexes: The Role of the Damping Function, J. Chem. Phys. 149, 164106 (2018)
  Heil, Adrian; Kleinschmidt, Martin & Marian, Christel M.
  
• The DFT/MRCI Method, WIREs Comput. Mol. Sci. 9, e1394 (2019)
  Marian, Christel M.; Heil, Adrian & Kleinschmidt, Martin
  
• Development and Implementation of New DFT/MRCI Hamiltonians for Odd and Even Numbers of Electrons, Mathematisch-Naturwissenschaftliche Fakultät, Heinrich-Heine-Universität Düsseldorf (2019)
  A. Heil
  
• DFT/MRCI-R2018 Study of the Photophysics of the Zinc(II) Tripyrrindione Radical: Non- Kasha Emission? Phys. Chem. Chem. Phys. 21, 19857-19867 (2019)
  Heil, Adrian & Marian, Christel M.
  
• The Simulation of X-ray Absorption Spectra from Ground and Excited Electronic States Using Core-Valence Separated DFT/MRCI, J. Chem. Phys. 151, 144104 (2019)
  Seidu, Issaka; Neville, Simon P.; Kleinschmidt, Martin; Heil, Adrian; Marian, Christel M. & Schuurman, Michael S.