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DTU Chemistry - Sonia Coriani - Publications

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2022
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A Tale of Two Vectors

Zamok, Luna ; Coriani, Sonia ; Sauer, Stephan P. A.
in: Journal of Chemical Physics, vol: 156, issue: 1

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1063/5.0071144

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Efficient implementation of molecular CCSD gradients with Cholesky-decomposed electron repulsion integrals

Schnack-Petersen, Anna Kristina ; Koch, Henrik ; Coriani, Sonia ; Kjønstad, Eirik F.
in: Journal of Chemical Physics

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2022     |    DOI: https://doi.org/10.1063/5.0087261

 

Excited state absorption of DNA bases in the gas phase and in chloroform solution

Fedotov, Daniil A. ; Paul, Alexander C. ; Koch, Henrik ; Santoro, Fabrizio ; Coriani, Sonia ; Improta, Roberto
in: Physical Chemistry Chemical Physics, vol: 24, issue: 8, pages: 4987-5000

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1039/d1cp04340d

 

Multi-electron excitation contributions towards primary and satellite states in the photoelectron spectrum

Moitra, Torsha ; Paul, Alexander C. ; Decleva, Piero ; Koch, Henrik ; Coriani, Sonia
in: Physical Chemistry Chemical Physics, vol: 24

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1039/D1CP04695K

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Multireference Approach to Normal and Resonant Auger Spectra Based on the One-Center

Tenorio, Bruno Nunes Cabral ; Voß, Torben Arne ; Bokarev, Sergey I. ; Decleva, Piero ; Coriani, Sonia
in: Journal of Chemical Theory and Computation, vol: 18, issue: 7, pages: 4387-4407

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1021/acs.jctc.2c00252

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Photoionization Observables from Multi-Reference Dyson Orbitals Coupled to B-Spline DFT and TD-DFT Continuum

Tenorio, Bruno Nunes Cabral ; Ponzi, Aurora ; Coriani, Sonia ; Decleva, Piero
in: Molecules, vol: 27, issue: 4

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.3390/molecules27041203

 

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

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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

2021
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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