Publications

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

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

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

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

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

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

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

SHORTCUTS

Publikationer

Cherry-Picking Resolvents

Core spectroscopy of oxazole

Disentangling the resonant Auger spectra of ozone

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

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

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

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

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

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

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