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DTU Chemistry - Sonia Coriani - Publications

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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

  PDF

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


https://www.kemi.dtu.dk/english/Research/PhysicalChemistry/Femtokemi/SoniaCoriani/Publications
10 DECEMBER 2019