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2024
 

Auger-Meitner and X-ray Absorption Spectra of Ethylene Cation

Tenorio, Bruno Nunes Cabral ; Pedersen, Jacob ; Barbatti, Mario ; Decleva, Piero ; Coriani, Sonia
in: The Journal of Physical Chemistry Part A, vol: 128, issue: 1, pages: 107-117

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acs.jpca.3c06386

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Eremane, viscidane and isozizaene diterpenoids from the leaves of Eremophila rigida and their absolute configurations

Liang, Chao ; Ndi, Chi ; Semple, Susan J. ; Buirchell, Bevan ; Coriani, Sonia ; Møller, Birger Lindberg ; Staerk, Dan
in: Phytochemistry, vol: 219

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.phytochem.2024.113972

 

Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-Accelerated Computer Architectures

Yuan, Xiang ; Halbert, Loïc ; Pototschnig, Johann Valentin ; Papadopoulos, Anastasios ; Coriani, Sonia ; Visscher, Lucas ; Pereira Gomes, André Severo
in: Journal of Chemical Theory and Computation, vol: 20, pages: 677-694

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acs.jctc.3c00812

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Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

Andersen, Josefine H. ; Hättig, Christof ; Coriani, Sonia ; Štěpánek, Petr
in: Physical Chemistry Chemical Physics

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2024     |    DOI: https://doi.org/10.1039/d3cp02547k

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Tiresia: a code for molecular electronic continuum states and photoionization

Toffoli, Daniele ; Coriani, Sonia ; Stener, Mauro ; Decleva, Piero
in: Computer Physics Communications, vol: 297

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.cpc.2023.109038

2023
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A theoretical study of the time-resolved x-ray absorption spectrum of the photoionized BT-1T cation

Schnack-Petersen, Anna Kristina ; Pápai, Mátyás ; Coriani, Sonia ; Møller, Klaus Braagaard
in: Structural Dynamics, vol: 10, issue: 3

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1063/4.0000183

 

Characterization of Serrulatane Diterpenoids in Eremophila phyllopoda subsp. phyllopoda by Triple High-Resolution α-Glucosidase/PTP1B/Radical Scavenging Profiling, NMR Spectroscopy, DFT-GIAO NMR, and Electronic Circular Dichroism Calculations

Liang, Chao ; Ndi, Chi ; Kjaerulff, Louise ; Semple, Susan ; Buirchell, Bevan ; Coriani, Sonia ; Møller, Birger Lindberg ; Staerk, Dan
in: Journal of Natural Products, vol: 86, issue: 4, pages: 694–709

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jnatprod.2c00692

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Description of the KLL Auger–Meitner decay spectra of argon following primary and satellite core-ionized states

Pedersen, Jacob ; Decleva, Piero ; Coriani, Sonia ; Tenorio, Bruno Nunes Cabral
in: Journal of Chemical Physics, vol: 159

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1063/5.0156612

 

Efficient Protocol for Computing MCD Spectra in a Broad Frequency Range Combining Resonant and Damped CC2 Quadratic Response Theory

Andersen, Josefine H. ; Coriani, Sonia ; Hättig, Christof
in: Journal of Chemical Theory and Computation, vol: 19, pages: 5977−5987

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jctc.3c00536

 

Electronic Characterization of Glycolaldehyde

Folkestad, Sarai Dery ; Paul, Alexander C. ; Ponzi, Aurora ; Grazioli, Cesare ; Coreno, Marcello ; de Simone, Monica ; Koch, Henrik ; Coriani, Sonia
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 127, issue: 50, pages: 10621-10631

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jpca.3c06703