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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

 

Cherry-Picking Resolvents

Andersen, Josefine H. ; Nanda, Kaushik D. ; Krylov, Anna I. ; Coriani, Sonia
in: Journal of Chemical Theory and Computation, vol: 18, issue: 10, pages: 6189–6202

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1021/acs.jctc.2c00541

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Core spectroscopy of oxazole

Schnack-Petersen, Anna Kristina ; Tenorio, Bruno Nunes Cabral ; Coriani, Sonia ; Decleva, Piero ; Troß, Jan ; Ramasesha, Krupa ; Coreno, Marcello ; Totani, Roberta ; Röder, Anja
in: Journal of Chemical Physics, vol: 157, issue: 21

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1063/5.0122088

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Disentangling the resonant Auger spectra of ozone

Tenorio, Bruno Nunes Cabral ; Møller, Klaus B. ; Decleva, Piero ; Coriani, Sonia
in: Physical Chemistry Chemical Physics, vol: 24

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1039/d2cp03709b

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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, vol: 156, issue: 24

Type: Journal article (Peer reviewed)

Status: Published     |    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

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Magnetic circular dichroism within the Algebraic Diagrammatic Construction scheme of the polarisation propagator up to third order

Fedotov, Daniil A. ; Scott, Mikael ; Scheurer, Maximilian ; Rehn, Dirk R. ; Dreuw, Andreas ; Coriani, Sonia
in: Journal of Chemical Physics, vol: 157, issue: 17

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1063/5.0123030

 

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