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Molecular models for positronic, biological e materials sciences


Previous Regular Research Support (Apoio Regular à Pesquisa) granted to the Applicant were essential for the research activities of his group, which experienced significant quantitative and qualitative improvement in recent years. The present Proposal has the purpose to keep and improve these efforts, as it should provide the necessary funds to adequate the computational infrastructure of the group, and also provide support for the maintenance of the group's computer cluster, as well as for participation in conferences and visits to collaborators (hopefully soon). The scientific goals include the implementation of new techniques and relevant applications, along three research lines, ranging from basic to materials science: (i) methodological developments to study solvated positronium atoms and positrons, and applications of the newly implemented codes; (ii) Simulation of positronic molecules and positron-bonded molecules; (iii) Simulation of the transient anion state spectra and electron-induced fragmentation pathways of molecules with potential for application in cancer treatment (radiosensitizers) and also of molecules that could withdraw electrons from the cell respiration redox chain; (iv) Methodological developments to address chirality-sensitive effects in electron molecule interactions, which could be relevant to explian the homochirality of biomolecules; (v) develop molecular models for organic solar cells based on non-fullerene acceptors. (AU)

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