Assessing Electronic‐Structure Methods for Redox Potentials of an Iron‐Sulfur Cluster
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DOI: 10.1002/qua.70068
Abstract: Iron‐sulfur (FeS) clusters play a crucial role in biological redox processes. In this study, we evaluate the accuracy of various electronic‐structure methods for calculating the redox potentials of the synthetic [Fe4S4(SC(CH3)3)4] cluster by comparing them… read more here.
Keywords: structure methods; iron sulfur; redox potentials; cluster ... See more keywords
Electronic Structure Methods for the Description of Nonadiabatic Effects and Conical Intersections.
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DOI: 10.1021/acs.chemrev.1c00074
Abstract: Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore, many theoretical developments have been made to properly describe them. Conical intersections are central in nonadiabatic processes, as they promote efficient and ultrafast nonadiabatic transitions… read more here.
Keywords: structure methods; electronic structure; conical intersections; description ... See more keywords
Reconciling TD‐DFT and CASPT2 electronic structure methods for describing the photophysics of DNA
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DOI: 10.1111/php.13922
Abstract: Time‐dependent density functional theory (TD‐DFT) and multiconfigurational second‐order perturbation theory (CASPT2) are two of the most widely used methods to investigate photoinduced dynamics in DNA‐based systems. These methods sometimes give diverse dynamics in physiological environments… read more here.
Keywords: structure methods; energy; dft; dft caspt2 ... See more keywords