Blar i Institutt for kjemi på forfatter "Paul, Alexander Christian"
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Describing ground and excited state potential energy surfaces for molecular photoswitches using coupled cluster models
Hutcheson, Anders; Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik; Høyvik, Ida-Marie (Peer reviewed; Journal article, 2021)n this article, we use two extensively studied systems, a retinal model system and azobenzene, to explore the use of coupled cluster models for describing ground and singlet excited state potential energy surfaces of ... -
Excited State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods
Fedotov, Daniil; Paul, Alexander Christian; Posocco, Paolo; Santoro, Fabrizio; Garavelli, Marco; Koch, Henrik; Coriani, Sonia; Improta, Roberto (Peer reviewed; Journal article, 2021)We present a computational study of the one-photon and excited-state absorption (ESA) from the two lowest energy excited states of uracil in the gas phase: an nπ* dark state (1n) and the lowest energy bright ππ* state (1π). ... -
A new and efficient implementation of CC3
Paul, Alexander Christian; Myhre, Rolf Heilemann; Koch, Henrik (Peer reviewed; Journal article, 2020)We present a new and efficient implementation of the closed shell coupled cluster singles and doubles with perturbative triples method (CC3) in the electronic structure program eT. Asymptotically, a ground state calculation ... -
Predictions of Pre-edge Features in Time-Resolved Near-Edge X-ray Absorption Fine Structure Spectroscopy from Hole–Hole Tamm–Dancoff-Approximated Density Functional Theory
Hohenstein, Edward G; Yu, Jimmy; Bannwarth, Christoph; Holmgaard List, Nanna; Paul, Alexander Christian; Folkestad, Sarai Dery; Koch, Henrik; Martinez, Todd J. (Journal article, 2021)Time-resolved near-edge X-ray absorption fine structure (TR-NEXAFS) spectroscopy is a powerful technique for studying photochemical reaction dynamics with femtosecond time resolution. In order to avoid ambiguity in TR-NEXAFS ... -
Transient Resonant Auger-Meitner Spectra of Photoexcited Thymine
Wolf, Thomas J. A.; Paul, Alexander Christian; Folkestad, Sarai Dery; Myhre, Rolf Heilemann; Cryan, James P.; Berrah, Nora; Bucksbaum, Philip H.; Coriani, Sonia; Coslovich, Giacomo; Feifel, Raimund; Martinez, Todd J.; Moeller, Stefan P.; Mucke, Melanie; Obaid, Razib; Plekan, Oksana; Squibb, Richard; Koch, Henrik; Gühr, Markus (Journal article; Peer reviewed, 2021)We present the first investigation of excited state dynamics by resonant Auger–Meitner spectroscopy (also known as resonant Auger spectroscopy) using the nucleobase thymine as an example. Thymine is photoexcited in the UV ...