Theoretical beamlines to time-resolved ultrafast Auger electron spectroscopy

Publications

Auteurs: Anna Kristina Schnack-Petersen; Krupa Ramasesha; Jan Troß; Bruno Nunes Cabral Tenorio; Piero Decleva; Roberta Totani; Sonia Coriani; Marcello Coreno; Anja Röder
Publié dans: The Journal of Chemical Physics, Numéro 1, 2022, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0122088

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

Auteurs: Aurora Ponzi; Piero Decleva; Bruno Tenório; Sonia Coriani
Publié dans: Molecules, Numéro 4, 2022, Page(s) 1203, ISSN 1420-3049
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules27041203

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Auteurs: Giovanni Li Manni; Ignacio Fdez. Galván; Ali Alavi; Flavia Aleotti; Francesco Aquilante; Jochen Autschbach; Davide Avagliano; Alberto Baiardi; Jie J. Bao; Stefano Battaglia; Letitia Birnoschi; Alejandro Blanco-González; Sergey I. Bokarev; Ria Broer; Roberto Cacciari; Paul B. Calio; Rebecca K. Carlson; Rafael Carvalho Couto; Luis Cerdán; Liviu F. Chibotaru; Nicholas F. Chilton; Jonathan Richard
Publié dans: Journal of Chemical Theory and Computation, 2023, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.3c00182

Disentangling the resonant Auger spectra of ozone: overlapping core-hole states and core-excited state dynamics

Auteurs: Bruno Nunes Cabral Tenorio, Klaus B. Møller, Piero Decleva and Sonia Coriani
Publié dans: Physical Chemistry Chemical Physics, Numéro 24, 2022, Page(s) 28150–28163, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d2cp03709b

Multi-reference approach to the computation of double core-hole spectra

Auteurs: Bruno Nunes Cabral Tenorio; Piero Decleva; Sonia Coriani
Publié dans: The Journal of Chemical Physics, 2021, ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0062130

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

Auteurs: Bruno Nunes Cabral Tenorio; Torben Arne Voß; Sergey I. Bokarev; Piero Decleva; Sonia Coriani
Publié dans: Journal of Chemical Theory and Computation, Numéro 18, 2022, Page(s) 4387-4407, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.2c00252

Description of the KLL Auger–Meitner decay spectra of argon following primary and satellite core-ionized states

Auteurs: Jacob Pedersen, Piero Decleva, Sonia Coriani, Bruno Nunes Cabral Tenorio
Publié dans: Journal of Chemical Physics, Numéro 159, 2023, Page(s) 024121(1-12), ISSN 0021-9606
Éditeur: American Institute of Physics
DOI: 10.1063/5.0156612

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