DTU Chemistry - Sonia Coriani

DTU Chemistry - Sonia Coriani

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DTU Chemistry - Sonia Coriani - Research

DTU Chemistry - Sonia Coriani - Publications

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DTU Chemistry - Sonia Coriani - Publications

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ALL Article in Journal (61) Academic Dissertation (0) Book (1) Conference (3) Report (0) MISC (0) PATENT (0) Peer Reviewed (66)

2019

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 H. ; Matthews, Devin ; Koch, Henrik ; Coriani, Sonia
part of: Advances in Quantum Chemistry, pages: 241-261, 2019, Elsevier

Type: Book chapter (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1016/bs.aiq.2019.05.005

Benchmark calculations of K-edge ionization energies for first-row elements using scalar-relativistic core-valence-separated equation-of-motion coupled-cluster methods

Liu, Junzi ; Matthews, Devin ; Coriani, Sonia ; Cheng, Lan
in: Journal of Chemical Theory and Computation, vol: 15, issue: 3, pages: 1642-1651

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1021/acs.jctc.8b01160

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

Type: Journal article (Peer reviewed)

Status: Accepted/In press | Year: 2019 | DOI: https://doi.org/10.1039/c9cp03696b

Coupled cluster study of the x-ray absorption spectra of formaldehyde derivatives at the oxygen, carbon, and fluorine K-edges

Frati, Federica ; De Groot, Frank ; Cerezo, Javier ; Santoro, Fabrizio ; Cheng, Lan ; Faber, Rasmus ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 151, issue: 6

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1063/1.5097650

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

Type: Journal article (Peer reviewed)

Status: Accepted/In press | Year: 2019 | DOI: https://doi.org/10.1039/c9cp03695d

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

Type: Journal article (Peer reviewed)

Status: Accepted/In press | Year: 2019 | DOI: https://doi.org/10.1039/c9cp03688a

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Lanczos-based equation-of-motion coupled-cluster singles-and-doubles approach to the total photoionization cross section of valence excited states

Cabral Tenorio, Bruno Nunes ; Chaer Nascimento, Marco Antonio ; Rocha, Alexandre Braga ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 151, issue: 18

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1063/1.5125125

PDF

Molecular inner-shell photoabsorption/photoionization cross sections at core-valence-separated coupled cluster level: Theory and examples

Tenorio, Bruno Nunes Cabral ; Moitra, Torsha ; Nascimento, Marco Antonio Chaer ; Rocha, Alexandre Braga ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 150, issue: 22

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1063/1.5096777

New and efficient equation-of-motion coupled-cluster framework for core-excited and core-ionized states

Lopez Vidal, Marta ; Feng, Xintian ; Epifanovsky, Evgeny ; Krylov, Anna I. ; Coriani, Sonia
in: Journal of Chemical Theory and Computation, vol: 15, issue: 5, pages: 3117-3133

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1021/acs.jctc.9b00039

PDF

Picosecond timescale tracking of pentacene triplet excitons with chemical sensitivity

Costantini, R. ; Faber, Rasmus ; Cossaro, A. ; Floreano, L. ; Verdini, A. ; Hättig, C. ; Morgante, A. ; Coriani, Sonia ; Dell'Angela, M.
in: Communications Physics, vol: 2

Type: Journal article (Peer reviewed)

Status: Published | Year: 2019 | DOI: https://doi.org/10.1038/s42005-019-0157-1

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