Dataset.

Supporting Information for Spin mixing in intramolecular singlet fission: A first-principles-based quantum dynamical study

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/372837
Digital.CSIC. Repositorio Institucional del CSIC
  • Kathir, R. K.
  • Coto, Pedro B.
  • Thoss, Michael
Details on the parametrization of zero-field splitting parameters and construction of spin Hamiltonian matrices, relevant plots of the time evolution of spin character, molecular coordinates, molecular orbitals, spin densities., Peer reviewed
 
DOI: http://hdl.handle.net/10261/372837
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/372837

HANDLE: http://hdl.handle.net/10261/372837
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/372837
 
Ver en: http://hdl.handle.net/10261/372837
Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/372837

Digital.CSIC. Repositorio Institucional del CSIC
oai:digital.csic.es:10261/372837
Dataset. 2024

SUPPORTING INFORMATION FOR SPIN MIXING IN INTRAMOLECULAR SINGLET FISSION: A FIRST-PRINCIPLES-BASED QUANTUM DYNAMICAL STUDY

Digital.CSIC. Repositorio Institucional del CSIC
  • Kathir, R. K.
  • Coto, Pedro B.
  • Thoss, Michael
Details on the parametrization of zero-field splitting parameters and construction of spin Hamiltonian matrices, relevant plots of the time evolution of spin character, molecular coordinates, molecular orbitals, spin densities., Peer reviewed




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