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ALL Article in Journal (99) Academic Dissertation (0) Book (2) Conference (2) Report (0) MISC (0) PATENT (0) Peer Reviewed (106)
2024
  PDF

Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing

Jensen, Phillip W.K. ; Kjellgren, Erik Rosendahl ; Reinholdt, Peter ; Ziems, Karl Michael ; Coriani, Sonia ; Kongsted, Jacob ; Sauer, Stephan P.A.
in: Journal of Chemical Theory and Computation, vol: 20, issue: 9, pages: 3613-3625

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acs.jctc.4c00069

  PDF

Quantum Mechanical Versus Molecular Mechanical Embedding Schemes

Folkestad, Sarai Dery ; Paul, Alexander C. ; Paul nee Matveeva, Regina ; Reinholdt, Peter ; Coriani, Sonia ; Odelius, Michael ; Koch, Henrik
in: Journal of Chemical Theory and Computation, vol: 20, pages: 4161−4169

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acs.jctc.4c00105

 

Reduced Density Matrix Formulation of Quantum Linear Response

von Buchwald, Theo Juncker ; Ziems, Karl Michael ; Kjellgren, Erik Rosendahl ; Sauer, Stephan P.A. ; Kongsted, Jacob ; Coriani, Sonia
in: Journal of Chemical Theory and Computation, vol: 20, pages: 7093−7101

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acs.jctc.4c00574

  PDF

Subspace Methods for the Simulation of Molecular Response Properties on a Quantum Computer

Reinholdt, Peter ; Kjellgren, Erik Rosendahl ; Fuglsbjerg, Juliane Holst ; Ziems, Karl Michael ; Coriani, Sonia ; Sauer, Stephan P.A. ; Kongsted, Jacob
in: Journal of Chemical Theory and Computation, vol: 20, issue: 9, pages: 3729-3740

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1021/acs.jctc.4c00211

  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

Time-resolved Auger-Meitner spectroscopy of the photodissociation dynamics of CS2

Thompson, Henry J. ; Plekan, Oksana ; Bonanomi, Matteo ; Pal, Nitish ; Allum, Felix ; Brynes, Alexander D. ; Coreno, Marcello ; Coriani, Sonia ; Danailov, Miltcho B. ; Decleva, Piero ; Demidovich, Alexander ; Devetta, Michele ; Faccialà, Davide ; Feifel, Raimund ; Forbes, Ruaridh ; Grazioli, Cesare ; Holland, David M.P. ; Piseri, Paolo ; Prince, Kevin C. ; Rolles, Daniel ; Schuurman, Michael S. ; Simoncig, Alberto ; Squibb, Richard J. ; Tenorio, Bruno N.C. ; Vozzi, Caterina ; Zangrando, Marco ; Callegari, Carlo ; Minns, Russell S. ; Di Fraia, Michele
in: Journal of Physics B: Atomic, Molecular and Optical Physics, vol: 57, issue: 21

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1088/1361-6455/ad7e89

  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

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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

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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


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