Holds a B.S. degree in Chemistry (1972), a M.S. degree in Physical Chemistry (1976) from the University of São Paulo, and a Ph.D. in Chemical Physics from Indiana University (1980). Full professor in theoretical chemistry since 1992. He was the Chair of the Fundamental Chemistry Department (2008-10), and the Director of the Institute of Chemistry (22/02/10 a 21/02/14). He is a member of the Editorial Board of Theoretical Chemistry Accounts and Fellow of the State of São Paulo Academy of Sciences. His research activities focus on the use of state-of-the-art ab initio approaches to characterize molecular structures, electronic and vibrational spectra, and reaction energetics to reliably quantify kinetic processes, especially for systems of atmospheric and combustion relevance. (Source: Lattes Curriculum)
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Using the state-of-the-art of Quantum Chemistry in the characterization of the electronic structure of molecules, we aim to carry out a series of spectroscopic studies (electronic and vibrational) of families of diatomic systems (neutral and positively charged), and also the investigation of bimolecular reactions of cations/dications with atoms, and also with small molecules. The spectros…
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This project is focused on a detailed theoretical study of the electronic states, spectroscopic parameters, thermodynamic stability and reactivity of the species of the type MX2+, being M a transition metal element and X an element of the second/third period of the periodic table. Necessarily, the study of the neutral species and its respective cation is implicit in this investigation. Th…
Theoretical characterization of a manifold of electronic states correlating with the lowest-lying dissociation channels of the SrS system using a state-of-the-art methodology in the area (CASSCF/MRCI). Potential energy curves over a wide range of internuclear distances, and the associated spectroscopic parameters will be obtained. The states polarities will be analyzed through the dipole …
Theoretical characterization of a manifold of electronic states of the system ScS correlating with the lowest-lying dissociation channels using a state-of-the-art methodological approach in the area (CASSCF/MRCI). Potential energy curves covering a whole range of internuclear distances from equilibrium to dissociation and the associated spectroscopic parameters will be obtained. The polar…
In this research project, we propose to study a number of hydrogen transfer reactions relevant to atmospheric, combustion and biological chemistry by using state-of-the-art semiclassical methods. The reactions to be studied include hydrogen abstractions by the H and OH radicals in alcohols, ketones and ethers, and also the isomerization of previtamin D. In particular, variational transiti…
(Only some records are available in English at this moment)
In this research project, as part of our postdoctoral plan in Brazil, we intend to learn and apply the latest version of Variational Transition State Theory with Multidimensional Tunneling (VTST/MT), recently developed by Prof. Dr. Antonio Fenández Ramos from the Universidade de Santiago de Compostela, Spain, to study a number of proton transfer reactions. The reactions to be studied incl…
Chemical Dynamics is the description of elementary reactions at the molecular level, at the scale of every reactive collision, through experiments and calculations that aim to understand the chemical reactions at the most fundamental level possible. From the theoretical point of view, the problem of molecular dynamics can be approached classically by the Newtonian description of motions -…
| 10 / 4 | Completed research grants |
| 1 / 1 | Ongoing scholarships in Brazil |
| 11 / 7 | Completed scholarships in Brazil |
| 2 / 2 | Completed scholarships abroad |
| 24 / 14 | All research grants and scholarships |
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CV Lattes
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