| Grant number: | 06/04449-9 |
| Support Opportunities: | Research Grants - Young Investigators Grants |
| Start date: | March 01, 2007 |
| End date: | February 28, 2010 |
| Field of knowledge: | Physical Sciences and Mathematics - Physics |
| Principal Investigator: | Eudes Eterno Fileti |
| Grantee: | Eudes Eterno Fileti |
| Host Institution: | Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil |
Abstract
This project considers the study of molecular properties and mechanisms of chemical reactions in gas-phase and in solvent using methods of computational chemistry. The study of the solvent effects will have special emphasis here. Such effects are of basic importance in the study of several phenomena in physics, chemistry and biochemistry and currently consists one of the most active branches of research in physical-chemistry. Processes for which solvent effects play crucial role are innumerable in this way the problems considered for study in this project are only some examples where the theoretical research can contribute significantly to the development of this branch. Molecular properties and its modifications due to the effect of the solvent will be studied in gas-phase and in solution. On the other hand, the characterization of mechanisms of chemical reactions, particularly in condensed phase also will be investigated. Atomistic simulations of C60 molecule in several solvents also will be performed. For each topic, specific subjects are considered. (AU)
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