Solvent effects and response theory in second order nonlinear optics

• Grant number: 15/25249-7
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: March 01, 2016
• End date: February 28, 2019
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Sylvio Roberto Accioly Canuto
• Grantee: Marcelo Hidalgo Cardenuto
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

This project aims the study of hyperpolarizability of molecular systems. The computational theoretical methods which will be used here were developed for isolated (gas phase) as well as for liquid phase systems, that is, in solvent medium. Nonlinear optics molecular systems are of interest in this project. The theoretical methodology used here will provide us new perspectives related to theoretical and experimental the studies that are found in the actual scientific literature.

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

CARDENUTO, MARCELO HIDALGO; CEZAR, HENRIQUE M.; MIKKELSEN, V, KURT; SAUER, STEPHAN P. A.; COUTINHO, KALINE; CANUTO, SYLVIO. A QM/MM study of the conformation stability and electronic structure of the photochromic switches derivatives of DHA/VHF in acetonitrile solution. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 251, APR 15 2021. (14/50983-3, 15/25249-7)