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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Article DOI: 10.3791/60598-v • 08:04 min • May 27th, 2020
May 27th, 2020 •
1, 2, 1, 1, 2
1Department of Chemistry and Biochemistry, California State University, East Bay, 2Department of Chemistry and Chemical Biology, University of California, Merced

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Hier stellen wir ein Protokoll zur Parametrisierung eines eng bindenden exzitonischen Hamiltonian zur Berechnung optischer Absorptionsspektren und optoelektronischer Eigenschaften molekularer Materialien aus quantenchemischen Berechnungen erster Prinzipien vor.

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Chemie Ausgabe 159 Exzitonmodell Multiskalenmodellierung numerische Simulationen Absorptionsspektren molekulare Materialien Optoelektronik
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