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

Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding

Nagy, Daniel ; Reinholdt, Peter ; Jensen, Phillip W.K. ; Kjellgren, Erik Rosendahl ; Ziems, Karl Michael ; Fitzpatrick, Aaron ; Knecht, Stefan ; Kongsted, Jacob ; Coriani, Sonia ; Sauer, Stephan P.A.
in: Journal of Physical Chemistry A, vol: 128, issue: 30, pages: 6305-6315

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1021/acs.jpca.4c02697

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

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

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

SHORTCUTS

Publikationer

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

Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding

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

Reduced Density Matrix Formulation of Quantum Linear Response

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