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ALL Article in Journal (83) Academic Dissertation (0) Book (1) Conference (3) Report (0) MISC (0) PATENT (0) Peer Reviewed (90)
2021
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An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy

Tsuru, Shota ; Vidal, Marta Lopez ; Pápai, Mátyás Imre ; Krylov, Anna I. ; Møller, Klaus Braagaard ; Coriani, Sonia
in: Structural Dynamics, vol: 8, issue: 2

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2021     |    DOI: https://doi.org/10.1063/4.0000070

 

Damped (linear) response theory within the resolution-of-identity coupled cluster singles and approximate doubles (RI-CC2) method

Fedotov, Daniil ; Coriani, Sonia ; Hättig, Christof
in: Journal of Chemical Physics, vol: 154, issue: 12

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2021     |    DOI: https://doi.org/10.1063/5.0042759

 

Electronic circular dichroism spectra using the algebraic diagrammatic construction schemes of the polarization propagator up to third order

Scott, Mikael ; Rehn, Dirk R. ; Coriani, Sonia ; Norman, Patrick ; Dreuw, Andreas
in: Journal of Chemical Physics, vol: 154, issue: 6

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2021     |    DOI: https://doi.org/10.1063/5.0038315

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Excited-State Absorption of Uracil in the Gas Phase: Mapping the Main Decay Paths by Different Electronic Structure Methods

Fedotov, Daniil A ; Paul, Alexander C ; Posocco, Paolo ; Santoro, Fabrizio ; Garavelli, Marco ; Koch, Henrik ; Coriani, Sonia ; Improta, Roberto
in: Journal of Chemical Theory and Computation, vol: 17, issue: 3, pages: 1638–1652

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2021     |    DOI: https://doi.org/10.1021/acs.jctc.0c01150

 

Insights on the site-selective fragmentation of CF2Cl2 and CH2Cl2 at the chlorine K-edge from ab initio calculations

Tenorio, Bruno Nunes Cabral ; Oliveira, Ricardo R. ; Coriani, Sonia
in: Chemical Physics

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2021     |    DOI: https://doi.org/10.1016/j.chemphys.2021.111226

 

Magnetic Circular Dichroism of Naphthalene Derivatives

Ghidinelli, S. ; Longhi, G. ; Abbate, S ; Hättig, C ; Coriani, Sonia
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 125, issue: 1, pages: 243–250

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2021     |    DOI: https://doi.org/10.1021/acs.jpca.0c09669

 

Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac-Coulomb(-Gaunt) Hamiltonian

Halbert, Loïc ; Vidal, Marta Lopez ; Shee, Avijit ; Coriani, Sonia ; Severo Pereira Gomes, André
in: Journal of Chemical Theory and Computation

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2021     |    DOI: https://doi.org/10.1021/acs.jctc.0c01203

 

Taxonomy Driven Discovery of Polyketides from Aspergillus californicus

Guo, Yaojie ; Ding, Ling ; Ghidinelli, Simone ; Gotfredsen, Charlotte Held ; de la Cruz, Mercedes ; Mackenzie, Thomas A. ; Ramos, Maria C. ; Sánchez, Pilar ; Vicente, Francisca ; Genilloud, Olga ; Coriani, Sonia ; Larsen, René W. ; Frisvad, Jens C. ; Larsen, Thomas O.
in: Journal of Natural Products, vol: 84, issue: 4, pages: 979-985

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2021     |    DOI: https://doi.org/10.1021/acs.jnatprod.0c00866

 

Transient resonant Auger-Meitner spectra of photoexcited thymine

Wolf, Thomas J A ; Paul, Alexander C ; Folkestad, Sarai D ; Myhre, Rolf H ; Cryan, James P ; Berrah, Nora ; Bucksbaum, Phil H ; Coriani, Sonia ; Coslovich, Giacomo ; Feifel, Raimund ; Martinez, Todd J ; Moeller, Stefan P ; Mucke, Melanie ; Obaid, Razib ; Plekan, Oksana ; Squibb, Richard J ; Koch, Henrik ; Gühr, Markus
in: Faraday Discussions

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2021     |    DOI: https://doi.org/10.1039/d0fd00112k

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XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions

Fransson, Thomas ; Brumboiu, Iulia E ; Vidal, Marta Lopez ; Norman, Patrick ; Coriani, Sonia ; Dreuw, Andreas
in: Journal of Chemical Theory and Computation, vol: 17, issue: 3, pages: 1618–1637

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2021     |    DOI: https://doi.org/10.1021/acs.jctc.0c01082


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