Wilken Misael
Relativistic electronic structure theory, response theory, uranium and its compounds, wave-function and density-based methods, X-ray spectroscopy
Electronic structure and optical properties from Density-Functional Theory (DFT) and Real-Time Time-Dependent Density-Functional Theory (RT-TD-DFT) simulations
During my academic career, I've been primarily interested in developing computational strategies to unravel the secrets hidden within the interaction of atoms and molecules with electromagnetic radiation. This interaction forms the basis of the fascinating field called spectroscopy. More specifically, my work focuses on evaluating molecular properties using ab initio electronic structure methods. Here, we strive to identify the most appropriate approximations for solving a given problem, considering both feasibility and the specific question we aim to answer. For example, when investigating high-energy excitations in heavy elements, incorporating relativistic effects into the theory becomes crucial. Another interesting challenge involves improving the treatment of electronic correlation, which can be achieved systematically using wave function-based methods.
Present research
At CINaM, I collaborate with Dr. Hans-Christian Weissker on investigating localized surface plasmon resonance (LSPR) and interband excitations in nanoalloys using RT-TD-DFT simulations.
Previous research topics
- Actinides
- Auger spectroscopy
- Core-hole clock spectroscopy
- Coupled cluster theory
- Organic solar cells
- Relativistic quantum chemistry
- Resonant Inelastic X-ray Scattering (RIXS)
- X-ray absorption fine structure (NEXAFS, XANES)
- Photoemission spectroscopy (XPS)
Publications
Rocha, A.S., Costa, G.C., de Araujo, L.R.R., Misael, W.A., Oliveira, R.R. and Rocha, A.B., 2020. Insights into the Phosphate Species on Niobia Treated with H3PO4. Catalysis Letters 150 (2020): 1496-1504. DOI: 10.1007/s10562-019-03056-3.
Misael, W.A., Péan, E.V., Borges, B.G.A., Mello, G.D.C., Wouk, L., Davies, M.L., Roman, L.S. and Rocco, M.L.M., 2022. Molecular Orientation and Femtosecond Electron Transfer Dynamics in Halogenated and Nonhalogenated, Eco-Friendly Processed PTB7-Th, ITIC, PTB7-Th: ITIC, and PTB7-Th: PCBM Films. The Journal of Physical Chemistry C. 126, no. 26 (2022): 10807-10817. DOI: 10.1021/acs.jpcc.2c01298.
Misael, W.A.; Gomes, A.S.P. Core Excitations of Uranyl in Cs2UO2Cl4 from Relativistic Embedded Damped Response Time-Dependent Density Functional Theory Calculations. Inorganic Chemistry 62, no. 29 (2023): 11589-11601. DOI: 10.1021/acs.inorgchem.3c01302
Misael, W.A.; Gomes, A.S.P. Relativistic equation-of-motion coupled-cluster calculations of core-ionization energies of uranyl in Cs2UO2Cl4. In pre-print. DOI: 10.48550/arXiv.2302.07223.
Postdoctoral Researcher at CNRS/CINaM, Aix-Marseille Université (France) since 11/2023
2023: Ph.D. in Physics, Université de Lille (France)
2022: Invited Researcher, HZDR/ESRF (Germany/France)
2020-2023: Doctoral Research Fellow at CNRS/PhLAM, Université de Lille (France)
2020: M.Sc. in Chemistry, Universidade Federal do Rio de Janeiro (Brazil)
2018-2020: CAPES Excellence in Science Program Scholarship, Universidade Federal do Rio de Janeiro (Brazil)
2018: B.Sc. in Chemistry, Universidade Federal do Rio de Janeiro (Brazil)
2015-2018: CNPq Scientific Initiation Scholarship, Universidade Federal do Rio de Janeiro (Brazil)