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ALL Article in Journal (53) Academic Dissertation (0) Book (0) Conference (3) Report (0) MISC (0) PATENT (0) Peer Reviewed (57)
2019
 

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

  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

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2019     |    DOI: https://doi.org/10.1039/C9CP01716J

 

The absorption spectrum of guanine based radicals: a comparative computational analysis

Martínez Fernández, Lara ; Cerezo, Javier ; Asha, Haritha ; Santoro, Fabrizio ; Coriani, Sonia ; Improta, Roberto
in: ChemPhotoChem

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2019     |    DOI: https://doi.org/10.1002/cptc.201900107

 

The intriguing case of the one-photon and two-photon absorption of a prototypical symmetric squaraine: comparison of TDDFT and wave-function methods

Avila Ferrer, Francisco J. ; Angeli, Celestino ; Cerezo, Javier ; Coriani, Sonia ; Ferretti, Alessandro ; Santoro, Fabrizio
in: ChemPhotoChem

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2019     |    DOI: https://doi.org/10.1002/cptc.201900121

 

UV Absorption and Magnetic Circular Dichroism Spectra of Purine, Adenine, and Guanine: a Coupled Cluster Study in Vacuo and in Aqueous Solution

Karbalaei Khani, Sarah ; Faber, Rasmus ; Santoro, Fabrizio ; Hattig, Christof ; Coriani, Sonia
in: Journal of Chemical Theory and Computation, vol: 15, issue: 2, pages: 1242-1254

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2019     |    DOI: https://doi.org/10.1021/acs.jctc.8b00930


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