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ALL Article in Journal (55) Academic Dissertation (0) Book (1) Conference (3) Report (0) MISC (0) PATENT (0) Peer Reviewed (60)
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, 2019, Elsevier

Type: Book chapter (Peer reviewed)

Status: Accepted/In press     |    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

  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

 

Probing local and ultrafast spectroscopies by coupled cluster methods

Coriani, Sonia
part of: Proceedings of the 256th ACS National Meeting, 2019, American Chemical Society
Presented at: 256th ACS National Meeting and Exposition

Type: Conference abstract in proceedings (Peer reviewed)

Status: Published     |    Year: 2019

 

Resonant Inelastic X-ray Scattering and Nonesonant X-ray Emission Spectra from Coupled-Cluster (Damped) Response Theory

Faber, Rasmus ; Coriani, Sonia
in: Journal of Chemical Theory and Computation, vol: 15, issue: 1, pages: 520-528

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jctc.8b01020

  PDF

Spatial localization in nuclear spin-induced circular dichroism – a quadratic response function analysis

Štěpánek, Petr ; Coriani, Sonia
in: Physical Chemistry Chemical Physics, vol: 21, issue: 33, pages: 18082-18091

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1039/C9CP01716J


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