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Computational studies of molecular properties in solution.

Grant number: 09/07532-2
Support type:Research Grants - Young Investigators Grants
Duration: September 01, 2009 - August 31, 2012
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Thaciana Valentina Malaspina Fileti
Grantee:Thaciana Valentina Malaspina Fileti
Home Institution: Instituto de Saúde e Sociedade (ISS). Universidade Federal de São Paulo (UNIFESP). Campus Baixada Santista. Santos , SP, Brazil
Associated scholarship(s):09/10504-0 - Computational studies of molecular properties in solution, BP.JP

Abstract

This project aims the computational studies of molecular properties in condensed environment. Current topics in physical chemistry of the condensed matter will be investigated through methodologies that allow a precise description of the environment effects on the studied properties. Quantum and thermodynamic properties usually require different procedure and the computational techniques to obtain it are well stablished. However if the main focus is the simultaneous study of both, quantum and thermodynamic properties, a more elaborate computational treatment is required. Here I intend to develop and/or to apply computational strategies to the study of different molecular systems in solution. In this, situation, the interest lies precisely in the interface of the both quantum and thermodynamic approachs. Three different topics will be treated during the period of the project (24 months). The first one, is the study of solvent effects on the halogen bonds interactions, the second topic aims to investigate the effects of the structural relaxation on the electronic spectrum and solvatochromism of merocyanines and finally, the last topic is the study of the energical and structural properties of diamondoids, pure and functionalized. Halogen bonded systems or diamondoids are examples of systems for which a rigorous theoretical approach is needed. In all proposed cases, the solvation process and the solvent effects on the interest property will be investigated. (AU)