Blar i forfatter Artikler, rapporter og annet (kjemi) "Chołuj, Marta"

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    • Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations 

      Chołuj, Marta; Alam, MD Mehboob; Beerepoot, Maarten; Sitkiewicz, Sebastian P.; Matito, Eduard; Ruud, Kenneth; Zaleśny, Robert (Journal article; Tidsskriftartikkel; Peer reviewed, 2022-01-26)
      We present a benchmark study of density functional approximation (DFA) performances in predicting the two-photon-absorption strengths in π-conjugated molecules containing electron-donating/-accepting moieties. A set of 48 organic molecules is chosen for this purpose, for which the two-photon-absorption (2PA) parameters are evaluated using different DFAs, including BLYP, PBE, B3LYP, PBE0, CAM-B3LYP, ...