Publications

Probing Molecular Chirality of Ground and Electronically Excited States in the UV-vis and X-ray Regimes

Andersen, Josefine H. ; Nanda, Kaushik D. ; Krylov, Anna I. ; Coriani, Sonia
in: Journal of Chemical Theory and Computation, vol: 18, issue: 3, pages: 1748–1764

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1021/acs.jctc.1c00937

Serrulatane diterpenoids from the leaves of Eremophila glabra and their potential as antihyperglycemic drug leads

Petersen, Malene J. ; Liang, Chao ; Kjaerulff, Louise ; Ndi, Chi ; Semple, Susan ; Buirchell, Bevan ; Coriani, Sonia ; Møller, Birger Lindberg ; Staerk, Dan
in: Phytochemistry, vol: 196

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1016/j.phytochem.2021.113072

Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory

Skeidsvoll, Andreas S. ; Moitra, Torsha ; Balbi, Alice ; Paul, Alexander C. ; Coriani, Sonia ; Koch, Henrik
in: Physical Review A, vol: 105, issue: 2

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1103/PhysRevA.105.023103

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

Capturing Correlation Effects on Photoionization Dynamics

Moitra, Torsha ; Coriani, Sonia ; Decleva, Piero
in: Journal of Chemical Theory and Computation, vol: 17, issue: 8, pages: 5064-5079

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1021/acs.jctc.1c00303

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

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

Inner-shell photoabsorption and photoionisation cross-sections of valence excited states from asymmetric-Lanczos equation-of-motion coupled cluster singles and doubles theory

Moitra, Torsha ; Coriani, Sonia ; Cabral Tenorio, Bruno Nunes
in: Molecular Physics, vol: 119, issue: 21-22

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1080/00268976.2021.1980235

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, vol: 548

Type: Journal article (Peer reviewed)

Status: Published | Year: 2021 | DOI: https://doi.org/10.1016/j.chemphys.2021.111226

SHORTCUTS

Publikationer

Probing Molecular Chirality of Ground and Electronically Excited States in the UV-vis and X-ray Regimes

Serrulatane diterpenoids from the leaves of Eremophila glabra and their potential as antihyperglycemic drug leads

Simulating weak-field attosecond processes with a Lanczos reduced basis approach to time-dependent equation-of-motion coupled-cluster theory

An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy

Capturing Correlation Effects on Photoionization Dynamics

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

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

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

Inner-shell photoabsorption and photoionisation cross-sections of valence excited states from asymmetric-Lanczos equation-of-motion coupled cluster singles and doubles theory

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