CV Lattes
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Universidade de São Paulo (USP). Instituto de Química (IQ) (Institutional affiliation from the last research proposal) Birthplace: Brazil
Graduate at Bacharelado Em Química from Universidade Estadual de Campinas (2004) and master's at Chemistry from Universidade Estadual de Campinas (2006) Post-doc from Universidade Estadual de Campinas (2010-2013) and visiting professor at State University of New York - Buffalo (SUNY - Buffalo) from 2015 to 2017. He has experience in Chemistry, focusing on Physical Chemistry, acting on the following subjects: NMR, ab initio molecular dynamics and theoretical calculations (Source: Lattes Curriculum)
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The influence of solvent coordination on the shielding tensor /chemical shift and on the indirect spin-spin coupling constants of the mononuclear complexes of Tl(III) and Pt(IV) will be the target of this study. These salts are in equilibrium in an aqueous medium and/or high acid concentration, requiring the use of explicit solvation and a description of the solute-solvent system dynamica…
The study of the solvation effect of water and, specially the contribution of the hydrogen bond between solvent and solute to the chemical shift (delta) of 14N of acyclic and cyclic nitrogen compounds is proposed. Some theoretical studies using models of implicit solvation in the literature suggest the use of explicit solvation and the description of the solute-solvent system in a dynamic…
Metal-mediated base pairs (MMbp) are canonical and artificial nitrogenous bases that can pair with identical nucleobases or form non-natural pairs through metalation with transition metals in solution. The applications of MMbps range from the development of heavy metal sensors, biological logic gate devices for cell signaling and the construction of molecular machines through the manipula…
Dinuclear platinum complexes play a fundamental role in many of nature's processes, including,for example, photochemistry and catalysis. Nevertheless, to understand the NMR parametertrends of the 195Pt nucleus in solution poses challenges, requiring a high computational leveltaking account the relativistic effects. Moreover, theoretical studies report that the use of explicit solvation an…
This study has as its main focus understanding the solvent effect in the chemical shift of aqua-hydroxy-nitrate-platinum complexes. Given that isolated and implicit solvation simulations are incapable of achieving results with less than a 20% margin of error, we aim, through this project, to verify how explicit solvation affects the accuracy of theoretical calculations of nuclear properti…
The study of the water solvation effect and especially the solvent coordination, on the shielding tensor/chemical shift and indirect spin-spin coupling constants of 199Hg in biomolecule adducts will be targeted. These complexes have a strong solvent influence, requiring the use of explicit solvation and a dynamic description of the solute-solvent system. These mercury adducts are still st…
Water Solvent effect on NMR spectroscopy parameters by ab initio molecular dynamics is proposed. Previous studies in the literature suggest the explicit solvation is necessary in order to describe the solute-solvent system, and to obtain a more realistic description of experimental conditions with high accuracy of theoretical NMR values. The solvent effect (water) coordination on the shie…
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Metal-mediated base pairs (MMbp) are canonical and artificial nitrogenous bases that can pair withidentical nucleobases or form non-canonical pairs through coordination with transition metals insolution. The most studied MMpbs are those with Hg(II) and Ag(I) complexed with DNA duplexsystems, with applications ranging from heavy metal sensors to biological logic gate devices for cellsignal…
Dinuclear Pt(III) complexes, characterized by a d7-d7 electronic configuration and octahedral coordination, hold significant potential in catalytic reactions and technological applications. Consequently, a comprehensive understanding of these complexes and their reactivity, particularly in solution, at the molecular level becomes imperative. Molecular dynamics (MD) simulations have emerge…
The study of the solvation effect of chloroform, and mainly of the solvent coordination, on the spin-spin indirect coupling constants (J) of 199Hg in CH3-Hg-X, where X={CH3, Cl, Br, I}, will be studied. These complexes have a strong influence of the solvent, requiring the use of explicit solvation and a dynamic description of the solute-solvent system. These mercury complexes have been st…
This project aims to study the solvent effect influence on the 1JPt-Tl spin-spin coupling constant in metal complexes that exhibit a metal-metal bond between Pt and Tl. These 1JPt-Tl spin-spin coupling constants have a strong solvent effect influence. Previous works showed that the calculated values of 1JTlPt for isolated complexes reproduce about 50% of the experimental value, while the…
| 1 / 1 | Ongoing grants |
| 1 / 1 | Completed research grants |
| 2 / 2 | Ongoing scholarships in Brazil |
| 7 / 5 | Completed scholarships in Brazil |
| 1 / 1 | Ongoing scholarships abroad |
| 3 / 3 | Completed scholarships abroad |
| 15 / 13 | All research grants and scholarships |
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