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DTU Chemistry - Sonia Coriani - Publications

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2020
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Accurate Description of Photoionization Dynamical Parameters

Moitra, Torsha ; Ponzi, Aurora ; Koch, Henrik ; Coriani, Sonia ; Decleva, Piero
in: The Journal of Physical Chemistry Letters, vol: 11, issue: 13, pages: 5330-5337

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1021/acs.jpclett.0c01337

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Core-valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies

Faber, Rasmus ; Coriani, Sonia
in: Physical Chemistry Chemical Physics, vol: 22, issue: 5, pages: 2642-2647

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1039/c9cp03696b

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Correction: Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states

Vidal, Marta Lopez ; Krylov, Anna I ; Coriani, Sonia
in: Physical Chemistry Chemical Physics, vol: 22, issue: 6, pages: 3744-3747

Type: Comment/debate (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1039/d0cp90012e

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Dalton Project

Olsen, Jógvan Magnus Haugaard ; Reine, Simen ; Vahtras, Olav ; Kjellgren, Erik ; Reinholdt, Peter ; Hjorth Dundas, Karen Oda ; Li, Xin ; Cukras, Janusz ; Ringholm, Magnus ; Hedegård, Erik D ; Di Remigio, Roberto ; List, Nanna H ; Faber, Rasmus ; Cabral Tenorio, Bruno Nunes ; Bast, Radovan ; Pedersen, Thomas Bondo ; Rinkevicius, Zilvinas ; Sauer, Stephan P A ; Mikkelsen, Kurt V ; Kongsted, Jacob ; Coriani, Sonia ; Ruud, Kenneth ; Helgaker, Trygve ; Jensen, Hans Jørgen Aa ; Norman, Patrick
in: The Journal of Chemical Physics, vol: 152, issue: 21

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1063/1.5144298

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Dyson orbitals within the fc-CVS-EOM-CCSD framework: theory and application to X-ray photoelectron spectroscopy of ground and excited states

Vidal, Marta L. ; Krylov, Anna I. ; Coriani, Sonia
in: Physical Chemistry Chemical Physics, vol: 22, pages: 2693-2703

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1039/c9cp03695d

 

Equation-of-Motion Coupled-Cluster Theory to Model L-Edge X-ray Absorption and Photoelectron Spectra

Vidal, Marta Lopez ; Pokhilko, Pavel ; Krylov, Anna I. ; Coriani, Sonia
in: Journal of Physical Chemistry Letters, vol: 11, pages: 8314-8321

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1021/acs.jpclett.0c02027

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eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

Folkestad, Sarai D. ; Kjønstad, Eirik F. ; Myhre, Rolf H. ; Andersen, Josefine Hvarregaard ; Balbi, Alice ; Coriani, Sonia ; Giovannini, Tommaso ; Goletto, Linda ; Haugland, Tor S. ; Hutcheson, Anders ; Høyvik, Ida-Marie ; Moitra, Torsha ; Paul, Alexander C. ; Scavino, Marco ; Skeidsvoll, Andreas S. ; Tveten, Åsmund H. ; Koch, Henrik
in: Journal of Chemical Physics, vol: 152, issue: 18

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1063/5.0004713

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How to stay out of trouble in RIXS calculations within equation-of-motion coupled-cluster damped response theory? Safe hitchhiking in the excitation manifold by means of core-valence separation

Nanda, Kaushik D ; Vidal, Marta L. ; Faber, Rasmus ; Coriani, Sonia ; Krylov, Anna I.
in: Physical Chemistry Chemical Physics, vol: 22, issue: 5, pages: 2629-2641

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1039/c9cp03688a

 

Interplay of Open-Shell Spin-Coupling and Jahn-Teller Distortion in Benzene Radical Cation Probed by X-ray Spectroscopy

Vidal, Marta Lopez ; Epshtein, Michael ; Scutelnic, Valeriu ; Yang, Zheyue ; Xue, Tian ; Leone, Stephen R ; Krylov, Anna I ; Coriani, Sonia
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 124, issue: 46, pages: 9532–9541

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1021/acs.jpca.0c08732

 

Magnetic circular dichroism spectra from resonant and damped coupled cluster response theory

Faber, Rasmus ; Ghidinelli, Simone ; Hättig, C. ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 153, issue: 11

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2020     |    DOI: https://doi.org/10.1063/5.0013398