Francisco Bolivar Correto Machado

• Abstract

  The present research project has as its general objective the use of Computational Quantum Chemistry methods for the characterization of the electronic structure of electronic states and the polyradical character of polycyclic aromatic hydrocarbon structures (PAH's) aiming at their applications in organic semiconductors, such as devices light-emitting organics and for the singlet fission …

  Organic light emitting devices, energy converters via singlet fission and 0D/0D hybrid materials for hydrogen production: computational chemistry approach, AP.R

• Abstract

  The present research project has as main goal the use of Computational Quantum Chemistry methods to characterize the electronic structure of electronic states and the polyradical character of the polycyclic aromatic hydrocarbon (PAH's) structures doped with boron and / or nitrogen atoms. As specific objectives, we divided the research lines to be developed in the following topics: a) stud…

  Polycyclic aromatic hydrocarbons (PAH's): doping, vacancy, reactivity, excited states: a multiconfigurational approach, AP.R
• Configurating Interactions: Computational Chemistry in São Paulo (CI-CCSP), AO.R

(Only some records are available in English at this moment)

• Abstract

  The research project has as main goal the use of multiconfigurational Computational Quantum Chemistry methods to characterize the electronic structures of the electronic states and the radical character of the acenes structures chemically modified. Specifically, the derivatives of 9,10-Dihydro-9,10-diboroanthracenes. (AU)

  Radicalar character, aromaticity and excited states of acenes by chemical doping with boron, BP.MS

• Abstract

  Hypervalent iodine compounds have received increased attention from the scientific community because of their versatility as oxidizers and, more recently, as reagents for group transfer reactions of small functional groups such as trifluoromethyl and ethynyl. Hypervalent iodine has reactivity and selectivity comparable to those of the transition metals with the advantage of being less tox…

  Design of novel hypervalent iodine reagents based on high accuracy theoretical studies, BP.PD

• Abstract

  Up to date, more than 200 different types of molecules, including isotopic varieties, were detected in interstellar environments. In this context, researches concerned to the discovery of new astromolecules along with kinetic studies able to indicate the most probable chemical routes for the formation of molecules in astrophysical media are important to help to understand the mechanisms f…

  Application of quantum chemistry methods in the study of possible routes for formation of small molecular systems in different astrophysical environments, BP.PD

(Only some records are available in English at this moment)

• Abstract

  The research project, to be developed in the PBE program intends to improve the scientific collaboration with Prof. Dr. Hans Lischka, from the Department of Chemistry and Biochemistry, Texas Tech University, USA. The main objective of the research proposal is to study clusters of transition metals and their application as catalysts for the decomposition of molecular systems with energetic…

  Theoretical study of clusters of transition metals and their application as catalysts for the decomposition of molecules with energetic potential, BE.PQ