Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy

Autor: Jessica B. Martins, Carlos E. V. de Moura, Gildas Goldsztejn, Oksana Travnikova, Renaud Guillemin, Iyas Ismail, Loïc Journel, Dimitrios Koulentianos, Mario Barbatti, Alexsandre F. Lago, Denis Céolin, Maria Luiza M. Rocco, Ralph Püttner, Maria Novella Piancastelli, Marc Simon, Tatiana Marchenko

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2022, 24, pp.8477-8487. ⟨10.1039/D1CP05910F⟩

International audience; We propose a novel approach for an indirect probing of conjugation and hyperconjugation in coreexcited molecules using resonant Auger spectroscopy. Our work demonstrates that the changes in the electronic structure of thiophen

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aed485a1be287d095650d3bce54ac7a2
https://doi.org/10.1039/d1cp05910f

Comparison among several vibronic coupling methods

Autor: Amanda D. Torres, Carlos E. V. de Moura, Ricardo R. Oliveira, Alexandre B. Rocha

Publikováno v: Journal of Molecular Modeling. 28

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::c9ce16ce872d56b9f0f2cad39139eb3a
https://doi.org/10.1007/s00894-022-05230-8

Photodissociation Dynamics of Ortho and Meta Fluorophenols: The Origin of Fast Protons

Autor: Mario Barbatti, Bing Zhang, Ying Tang, Carlos E. V. de Moura, Josene Toldo, xinli song

A recent experimental study with time-resolved velocity map imaging demonstrated that the total kinetic energy release spectra obtained from photodissociation of ortho and meta fluorophenols have distinct features after excitation into the origin of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ed4b21d95272ff66fb5f28e1576bcb8
https://doi.org/10.26434/chemrxiv.12799979.v2

Transitions energies, optical oscillator strengths and partial potential energy surfaces of inner-shell states of water clusters

Autor: Ricardo R. Oliveira, Carlos E. V. de Moura, Alexandre B. Rocha, Bruno Nunes Cabral Tenorio

Publikováno v: Chemical Physics. 508:26-33

Transitions energies, optical oscillator strengths and partial potential energy surfaces of inner-shell (core–hole) states of water clusters are calculated at the inner-shell multiconfigurational self-consistent field (IS-MCSCF) level. This approac

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0d863eca8219ea8dad7eb8f8ae7574b1
https://doi.org/10.1016/j.chemphys.2018.04.009

Additive Driven Increase in Donor-Acceptor Copolymer Coupling Studied by X-ray Resonant Photoemission

Autor: Maria Luiza M. Rocco, Gregor Kladnik, Alexandre B. Rocha, Carlos E. V. de Moura, Alberto Morgante, Yunier Garcia-Basabe, Dean Cvetko, Luca Floreano, Lucimara S. Roman, Cleber F. N. Marchiori

Publikováno v: Journal of physical chemistry. C. (Online) 121 (2017): 25187–25194. doi:10.1021/acs.jpcc.7b08123
info:cnr-pdr/source/autori:Garcia-Basabe Y.; Kladnik G.; Marchiori C.F.N.; De Moura C.E.V.; Floreano L.; Rocha A.B.; Roman L.S.; Morgante A.; Cvetko D.; Rocco M.L.M./titolo:Additive Driven Increase in Donor-Acceptor Copolymer Coupling Studied by X-ray Resonant Photoemission/doi:10.1021%2Facs.jpcc.7b08123/rivista:Journal of physical chemistry. C. (Online)/anno:2017/pagina_da:25187/pagina_a:25194/intervallo_pagine:25187–25194/volume:121

The role of additives and thermal treatment in the formation of donor–acceptor copolymer organic films of PFO–DBT (poly[2,7-(9,9-dioctylfluorene)-alt-4,7-bis(thiophen-2-yl)benzo-2,1,3-thiadiazole]) with increased transport properties is addressed

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3bb323e205ae31b2cbb6248685e020a1
http://hdl.handle.net/11368/2918767