Interpretation of photoelectron spectra of CoGen− (n = 4, 5) clusters by multiconfigurational RASPT2 calculations
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DOI: 10.1007/s00894-021-04753-w
Abstract: The low-lying electronic states CoGen−/0 (n = 4, 5) have been investigated with density functional theory and the state-of-the-art RASSCF/RASPT2 method to give assignments for the anion photoelectron spectra. The BP86 functional was employed to optimize the… read more here.
Keywords: ground states; photoelectron spectra; rasscf raspt2; raspt2 ... See more keywords
Photo-Induced Charge Separation vs. Degradation of a BODIPY-Based Photosensitizer Assessed by TDDFT and RASPT2
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DOI: 10.3390/catal8110520
Abstract: A meso-mesityl-2,6-iodine substituted boron dipyrromethene (BODIPY) dye is investigated using a suite of computational methods addressing its functionality as photosensitizer, i.e., in the scope of light-driven hydrogen evolution in a two-component approach. Earlier reports on… read more here.
Keywords: degradation; bodipy; charge; raspt2 ... See more keywords