Publications

Auger-Meitner and X-ray Absorption Spectra of Ethylene Cation

Tenorio, Bruno Nunes Cabral ; Pedersen, Jacob ; Barbatti, Mario ; Decleva, Piero ; Coriani, Sonia
in: The Journal of Physical Chemistry Part A, vol: 128, issue: 1, pages: 107-117

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1021/acs.jpca.3c06386

Eremane, viscidane and isozizaene diterpenoids from the leaves of Eremophila rigida and their absolute configurations

Liang, Chao ; Ndi, Chi ; Semple, Susan J. ; Buirchell, Bevan ; Coriani, Sonia ; Møller, Birger Lindberg ; Staerk, Dan
in: Phytochemistry, vol: 219

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1016/j.phytochem.2024.113972

Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-Accelerated Computer Architectures

Yuan, Xiang ; Halbert, Loïc ; Pototschnig, Johann Valentin ; Papadopoulos, Anastasios ; Coriani, Sonia ; Visscher, Lucas ; Pereira Gomes, André Severo
in: Journal of Chemical Theory and Computation, vol: 20, pages: 677-694

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1021/acs.jctc.3c00812

Genome-Driven Discovery of Hygrocins in Streptomyces rapamycinicus

Mahmoud Mohamed, Manar Magdy ; Yang, Zhijie ; Lum, Kah Yean ; Peschel, Gundela ; Rosenbaum, Miriam A. ; Weber, Tilmann ; Coriani, Sonia ; Gotfredsen, Charlotte H. ; Ding, Ling
in: Journal of Natural Products, vol: 87, issue: 5, pages: 1321-1329

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1021/acs.jnatprod.3c00767

Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

Andersen, Josefine H. ; Hättig, Christof ; Coriani, Sonia ; Štěpánek, Petr
in: Physical Chemistry Chemical Physics, vol: 26, pages: 9179–9196

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1039/d3cp02547k

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

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

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

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

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

SHORTCUTS

Publikationer

Auger-Meitner and X-ray Absorption Spectra of Ethylene Cation

Eremane, viscidane and isozizaene diterpenoids from the leaves of Eremophila rigida and their absolute configurations

Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-Accelerated Computer Architectures

Genome-Driven Discovery of Hygrocins in Streptomyces rapamycinicus

Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

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

Quantum Mechanical Versus Molecular Mechanical Embedding Schemes

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

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

Tiresia: a code for molecular electronic continuum states and photoionization