Browsing NTNU Open by Author "Coriani, Sonia"
Now showing items 1-8 of 8
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A theoretical and experimental benchmark study of core-excited states in nitrogen
Heilemann Myhre, Rolf; Wolf, Thomas J.A.; Cheng, Lan; Nandi, Saikat; Coriani, Sonia; Gühr, Marcus; Koch, Henrik (Journal article; Peer reviewed, 2018)The high resolution near edge X-ray absorption fine structure spectrum of nitrogen displays the vibrational structure of the core-excited states. This makes nitrogen well suited for assessing the accuracy of different ... -
An analysis of the performance of coupled cluster methods for K-edge core excitations and ionizations using standard basis sets
Carbone, Johanna P; Cheng, Lan; Myhre, Rolf Heilemann; Matthews, Devin A; Koch, Henrik; Coriani, Sonia (Journal article; Peer reviewed, 2019)An extensive analysis has been carried out of the performance of standard families of basis sets with the hierarchy of coupled cluster methods CC2, CCSD, CC3, and CCSDT in computing selected Oxygen, Carbon, and Nitrogen ... -
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). ... -
New Implementation of an Equation-of-Motion Coupled-Cluster Damped-Response Framework with Illustrative Applications to Resonant Inelastic X-ray Scattering
Schnack-Petersen, Anna Kristina; Moitra, Torsha; Folkestad, Sarai Dery; Coriani, Sonia (Journal article; Peer reviewed, 2023)We present an implementation of a damped response framework for calculating resonant inelastic X-ray scattering (RIXS) at the equation-of-motion coupled-cluster singles and doubles (CCSD) and second-order approximate ... -
Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption
J. A. Wolf, Thomas; Heilemann Myhre, Rolf; P. Cryan, James; Coriani, Sonia; Squibb, Richard; Battistoni, Andrea; Berrah, Nora; Bostedt, Christoph; Bucksbaum, Phil; Coslovich, Giacomo; Feifel, Raimund; J. Gaffney, Kelly; Grilj, Jakob; Martinez, Todd J.; Miyabe, Shungo; Moeller, Stefan P.; Mucke, Melanie; Natan, Adi; Obaid, Razid; Osipov, Timur; Plekan, Oksana; Wang, Song; Koch, Henrik; Gühr, Markus (Journal article; Peer reviewed, 2017)Many photoinduced processes including photosynthesis and human vision happen in organic molecules and involve coupled femtosecond dynamics of nuclei and electrons. Organic molecules with heteroatoms often possess an important ... -
Probing ultrafast ππ*/nπ* internal conversion inorganic chromophores via K-edge resonantabsorption
Koch, Henrik; Myhre, Rolf H.; Coriani, Sonia (Journal article; Peer reviewed, 2017)Many photoinduced processes including photosynthesis and human vision happen in organic molecules and involve coupled femtosecond dynamics of nuclei and electrons. Organic molecules with heteroatoms often possess an important ... -
Spin adapted implementation of EOM-CCSD for triplet excited states: Probing intersystem crossings of acetylacetone at the carbon and oxygen K-edges
Faber, Rasmus; Kjønstad, Eirik Fadum; Koch, Henrik; Coriani, Sonia (Journal article; Peer reviewed, 2019)We present an equation of motion coupled cluster singles and doubles approach for computing transient absorption spectra from a triplet excited state. The implementation determines the left and right excitation vectors by ... -
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 ...