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ALL Article in Journal (94) Academic Dissertation (0) Book (2) Conference (2) Report (0) MISC (0) PATENT (0) Peer Reviewed (101)
2024
  PDF

The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

Kjellgren, Erik Rosendahl ; Reinholdt, Peter ; Fitzpatrick, Aaron ; Talarico, Walter N. ; Jensen, Phillip W.K. ; Sauer, Stephan P.A. ; Coriani, Sonia ; Knecht, Stefan ; Kongsted, Jacob
in: Journal of Chemical Physics, vol: 160, issue: 12

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1063/5.0190594

  PDF

The x-ray absorption spectrum of the tert-butyl radical

Schaffner, Dorothee ; Juncker von Buchwald, Theo ; Karaev, Emil ; Alagia, Michele ; Richter, Robert ; Stranges, Stefano ; Coriani, Sonia ; Fischer, Ingo
in: Journal of Chemical Physics, vol: 161, issue: 3

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1063/5.0216364

  PDF

Tiresia: a code for molecular electronic continuum states and photoionization

Toffoli, Daniele ; Coriani, Sonia ; Stener, Mauro ; Decleva, Piero
in: Computer Physics Communications, vol: 297

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.cpc.2023.109038

  PDF

Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory

Folkestad, Sarai Dery ; Paul, Alexander C. ; Paul, Regina ; Coriani, Sonia ; Odelius, Michael ; Iannuzzi, Marcella ; Koch, Henrik
in: Nature Communications, vol: 15, issue: 1

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1038/s41467-024-47690-x

 

Which Options Exist for NISQ-Friendly Linear Response Formulations?

Ziems, Karl Michael ; Kjellgren, Erik Rosendahl ; Reinholdt, Peter ; Jensen, Phillip W.K. ; Sauer, Stephan P.A. ; Kongsted, Jacob ; Coriani, Sonia
in: Journal of Chemical Theory and Computation, vol: 20, pages: 3551-3565

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acs.jctc.3c01402

2023
  PDF

A theoretical study of the time-resolved x-ray absorption spectrum of the photoionized BT-1T cation

Schnack-Petersen, Anna Kristina ; Pápai, Mátyás ; Coriani, Sonia ; Møller, Klaus Braagaard
in: Structural Dynamics, vol: 10, issue: 3

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1063/4.0000183

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Characterization of Serrulatane Diterpenoids in Eremophila phyllopoda subsp. phyllopoda by Triple High-Resolution α-Glucosidase/PTP1B/Radical Scavenging Profiling, NMR Spectroscopy, DFT-GIAO NMR, and Electronic Circular Dichroism Calculations

Liang, Chao ; Ndi, Chi ; Kjaerulff, Louise ; Semple, Susan ; Buirchell, Bevan ; Coriani, Sonia ; Møller, Birger Lindberg ; Staerk, Dan
in: Journal of Natural Products, vol: 86, issue: 4, pages: 694–709

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jnatprod.2c00692

  PDF

Description of the KLL Auger–Meitner decay spectra of argon following primary and satellite core-ionized states

Pedersen, Jacob ; Decleva, Piero ; Coriani, Sonia ; Tenorio, Bruno Nunes Cabral
in: Journal of Chemical Physics, vol: 159

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1063/5.0156612

 

Efficient Protocol for Computing MCD Spectra in a Broad Frequency Range Combining Resonant and Damped CC2 Quadratic Response Theory

Andersen, Josefine H. ; Coriani, Sonia ; Hättig, Christof
in: Journal of Chemical Theory and Computation, vol: 19, pages: 5977−5987

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jctc.3c00536

 

Electronic Characterization of Glycolaldehyde

Folkestad, Sarai Dery ; Paul, Alexander C. ; Ponzi, Aurora ; Grazioli, Cesare ; Coreno, Marcello ; de Simone, Monica ; Koch, Henrik ; Coriani, Sonia
in: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol: 127, issue: 50, pages: 10621-10631

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jpca.3c06703


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