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

Final Report Abstract

No abstract available

Publications

• DFT/MRCI Hamiltonian for Odd and Even Numbers of Electrons, J. Chem. Phys. 147, 194104 (2017)
  A. Heil and C. M. Marian
  (See online at https://doi.org/10.1063/1.5003246)
• 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)
  A. Heil, M. Kleinschmidt and C. M. Marian
  (See online at https://doi.org/10.1063/1.5050476)
• 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)
  A. Heil and C. M. Marian
  (See online at https://doi.org/10.1039/c9cp04244j)
• The DFT/MRCI Method, WIREs Comput. Mol. Sci. 9, e1394 (2019)
  C. M. Marian, A. Heil and M. Kleinschmidt
  (See online at https://doi.org/10.1002/wcms.1394)
• 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)
  I. Seidu, S. Neville, M. Kleinschmidt, A. Heil, C. M. Marian and M. Schuurman
  (See online at https://doi.org/10.1063/1.5110418)