CV Lattes
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Universidade de São Paulo (USP). Instituto de Química de São Carlos (IQSC) (Institutional affiliation from the last research proposal) Birthplace: Brazil
B.Sc. degree from Federal University of Paraná (1996), M.Sc. degree from University of Campinas (1999) and Ph.D. degree from University of Campinas (2003). He was an adjunct professor at Federal University of Paraná (from 2006 to 2008). Actually, he is an associated professor at São Carlos Institute of Chemistry, University of São Paulo (since 2009). Has experience in Chemistry, focusing on Theoretical Chemistry, acting on the following subjects: investigation of infrared intensities, atomic charges, Quantum Theory of Atoms in Molecules, topological descriptors of electron density, polar tensors, basis set development, relativistic calculations in atoms and molecules, accurate determinations of nuclear electric quadrupole moments, reaction mechanisms, activation barriers, rate constants, excited states and charge transfer transitions and development of new approximations to the exchange - correlation functional. (Source: Lattes Curriculum)
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New basis sets of small / medium size without variational prolapse, which is a problem associated to an improper description of the innermost region close to the nuclei, are being developed by our research group to be implemented within the four-component relativistic formalism (from hydrogen through element 118). At this point, the primitive functions have already been generated for the …
Basis sets without variational prolapse, which is a problem associated to a poor description of the innermost region close to the nuclei, are being developed by our research group to be used within the four-component relativistic formalism (from hydrogen through element 118). At this moment, diffuse and polarization functions are being added to the primitive basis sets already determined.…
The atomic multipoles from the Quantum Theory of Atoms in Molecules (QTAIM) are being successfully used to describe electric properties of molecular systems such as dipole moments and infrared vibrational intensities. The use of QTAIM quantities has led to a partition model in terms of charge - charge flux - dipole flux (CCFDF) contributions in the case of infrared intensities, that emplo…
Polyoxometalates (POMs) are a class of materials with a wide structural diversity and unique properties, such as the ability to act as both a Lewis acid and a Lewis base. POMs have a variety of applications, including electro- and photocatalysis for CO2 reduction and organic pollutant degradation. However, currently available POMs absorb mostly in the ultraviolet region, which accounts fo…
Due to the importance of developing and improving techniques for the removal of contaminants, such as antibiotics, which, consequently, can avoid or mitigate problems to the environment and human health, this project will focus on the computational study of the effects of explicit solvation and the interactions with ions on the ground and electronically excited states and also on the ener…
The stability of transition states in chemical reactions will be investigated in this work focusing on the broken and formed bonds in such processes, evaluating the topology of the electron density at bond critical points and their covalent/ionic character. In addition, the intra- and interatomic energy contributions obtained according to the Quantum Theory of Atoms in Molecules partition…
This work is concerned with a study of the effect caused by different substituents (-H, -F, -Cl, -Br, -OH, =O, -NH2, -NO2, -CH3, -Mg, -Li, -Na, -SH e -O-CH3) over the covalent/ionic character of bonds in molecules derived from methane, emphasizing the C-H bond. Moreover, the variation in intra and interatomic contributions to the energy of those bonds must be evaluated here. The Gaussian …
The significantly improving of computational facilities in the last few years has intensified the theoretical study of molecules containing heavy elements. With this assumption, the need of efficiently basis sets adapted for these systems with inclusion of relativistic effects and electronic correlation has been growing up in the same direction. However, the process of generate basis set …
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Density Functional Theory (DFT) provides the most efficient way to access the electronic structure of moderate to large molecular systems. However, the performance of DFT is intrinsically related to the exchange-correlation functional chosen. Recently, exchange-correlation functionals have been developed by requiring the fulfillment of the Bartlett's ionization potential theorem and such …
In order to draw attention to the accurate Relativistic Adapted Gaussian Basis Sets (RAGBSs) that were recently developed in our group, we intend to apply these sets in the calculation of accurate potential energy curves for group II metals that are used in experimental studies of Bose-Einstein condensates. This work would be supervised by Professor Lucas Visscher who holds the chair in Q…
| 4 / 3 | Completed research grants |
| 2 / 2 | Ongoing scholarships in Brazil |
| 7 / 4 | Completed scholarships in Brazil |
| 3 / 2 | Completed scholarships abroad |
| 16 / 11 | All research grants and scholarships |
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