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• W2956979863 endingPage "4923" @default.
• W2956979863 startingPage "4915" @default.
• W2956979863 abstract "Electronic couplings and vertical excitation energies are crucial determinants of charge and excitation energy transfer rates in a broad variety of processes ranging from biological charge transfer to charge transport through inorganic materials, from molecular sensing to intracellular signaling. Density Functional Theory (DFT) is generally used to calculate these critical parameters, but the quality of the results is unpredictable because of the semiempirical nature of the available DFT approaches. This study identifies a small set of fundamental rules that enables accurate DFT computation of electronic couplings and vertical excitation energies in molecular complexes and materials. These rules are applied to predict efficient DFT approaches to coupling calculations. The result is an easy-to-use guide for reliable DFT descriptions of electronic transitions." @default.
• W2956979863 created "2019-07-23" @default.
• W2956979863 creator A5003572938 @default.
• W2956979863 date "2019-07-17" @default.
• W2956979863 modified "2023-09-26" @default.
• W2956979863 title "How To Extract Quantitative Information on Electronic Transitions from the Density Functional Theory “Black Box”" @default.
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• W2956979863 doi "https://doi.org/10.1021/acs.jctc.9b00518" @default.
• W2956979863 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31314526" @default.
• W2956979863 hasPublicationYear "2019" @default.
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