Výsledky vyhledávání - "Misael, Wilken A."

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Core excitations and ionizations of uranyl in Cs$_{2}$UO$_{2}$Cl$_{4}$ from relativistic embedded damped response time-dependent density functional theory and equation of motion coupled cluster calculations

Autor: Misael, Wilken Aldair, Gomes, André Severo Pereira

Publikováno v: Inorg. Chem. 2023, 62, 29, 11589-11601

X-ray spectroscopies, by their high selectivity and sensitivity to the chemical environment around the atoms probed, provide significant insight into the electronic structure of molecules and materials. Interpreting experimental results requires reli

Externí odkaz: http://arxiv.org/abs/2302.07223

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The electronic structure of actinides tailored by relativistic quantum chemistry approaches: applications to X-ray spectroscopies

Autor: Misael, Wilken, Vallet, Valérie, Severo Pereira Gomes, André

Publikováno v: European Conference on Computational and Theoretical Chemistry (CompChem 2023)
European Conference on Computational and Theoretical Chemistry (CompChem 2023), Aug 2023, Thessaloniki, Greece

International audience

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______4254::ea7ffedea4e6b4ab84ce3e5229a8699d
https://hal.science/hal-04112889

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X-ray Absorption Spectra and Photoionization of Actinide Compounds with Relativistic Electronic Structure Approaches

Autor: Misael, Wilken, Severo Pereira Gomes, André

Publikováno v: ATAS-AnXAS
ATAS-AnXAS, Oct 2022, Grenoble, France., 2022

National audience

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::f08ce6aae81c4272b480ad56c11d24ec
https://hal.science/hal-03817330

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Akademický článek

Core Excitations of Uranyl in Cs2UO2Cl4 from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations.

Autor: Misael, Wilken Aldair, Severo Pereira Gomes, André

Publikováno v: Inorganic Chemistry; 7/24/2023, Vol. 62 Issue 29, p11589-11601, 13p

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Akademický článek

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Recent Progress in the Development of Eco-Friendly Processed Organic Solar Cells: Experiments and Theory

Autor: Aldair Misael, Wilken

Publikováno v: GDR NBODY GENERAL MEETING 2022
GDR NBODY GENERAL MEETING 2022, Jan 2022, Toulouse, France

International audience; Synergic effects concerning electronic structure and morphology in the PTB7-Th polymer and the non-fullerene acceptor ITIC molecule has resulted in state-of-art systems for organic solar cells (OSCs), achieving over 12% PCE va

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______4254::8fb707a7d49c5f3b93341b83128c45c4
https://hal.science/hal-03522740

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Core-Level X-Ray Spectroscopies With Relativistic Hamiltonians: The Uranyl Ion Case

Autor: Aldair Misael, Wilken, Severo Pereira Gomes, André

Publikováno v: 57th Symposium on Theoretical Chemistry-Universität Würzburg
57th Symposium on Theoretical Chemistry-Universität Würzburg, Sep 2021, Würzburg, Germany

International audience; Actinides are broadly used in several fields of science and technology, among other as catalysts in chemical processes [1]. To characterize their behavior one often employs spectroscopic techniques, and among existing methods

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::b9af46dc9be675619c77804fece06a5c
https://hal.archives-ouvertes.fr/hal-03341123

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Electronic Structure, Core-Valence Spectroscopy and Femtosecond Charge Transfer Dynamics of Organic Solar Cells Active Layer Components PTB7-Th and ITIC

Autor: Aldair Misael, Wilken, Cristina Wouk de Menezes, Luana, Stolz, Lucimara, Luiza Rocco Duarte Pereira, Maria, Misael, Wilken, de Menezes, Luana, Gomes, André, Roman, Lucimara, Luiza, Maria, Rocco, M

Publikováno v: Journées Théorie, Modélisation et Simulation 2020
Journées Théorie, Modélisation et Simulation 2020, Nov 2020, Rennes, France

International audience; PTB7-Th tetramer showed only 0.04 eV of difference from the experimental one. With the pentamer of PTB7-Th was possible to achieve the value of the maximum of absorbance in the visible light region by means of TD-DFT calculati

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::d642c6db83b0b3c4883016d11861d6d8
https://hal.archives-ouvertes.fr/hal-03249817

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Relativistic Equation-of-Motion Coupled-Cluster Calculations at the Uranium L-edge

Autor: Misael, Wilken, Severo Pereira Gomes, André

Publikováno v: CONEXS Conference 2021: Emerging Trends in X-Ray Spectroscopy.
CONEXS Conference 2021: Emerging Trends in X-Ray Spectroscopy., Mar 2021, Didcot, United Kingdom

International audience; Actinides are broadly used in several fields of science and technology, among other as catalysts in chemical processes [1, 2]. To characterize their behavior one often employs spectroscopic techniques, and among existing metho

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::2b7906dedc88eeefbec90b97496376b1
https://hal.archives-ouvertes.fr/hal-03249735

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Akademický článek

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