Computational modeling of solid-molecule interaction in systems with nanotechnology interests

• Grant number: 12/02326-8
• Support Opportunities: Scholarships in Brazil - Doctorate
• Start date: June 01, 2012
• End date: August 31, 2014
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Helena Maria Petrilli
• Grantee: Filipe Camargo Dalmatti Alves Lima
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Associated research grant: 11/50318-1 - Development of compounds with pharmacological or medicinal interest and of systems for their transport, detection and recognition in biological media, AP.TEM

Abstract

Investigation of electronic, structural, espectroscopic and optic properties in hybrid systems involving solids and molecules with nanotechnological applications. We will use ab initio electronic structure computational simulations within the Kohn-Sham (K-S) scheme for the Density Functional Theory (DFT). Our main objective is the study between isolated and interacting systems. (AU)

Scientific publications

(4)

(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)

CUNHA, VANESSA R. R.; LIMA, FILIPE C. D. A.; SAKAI, VANESSA Y.; VERAS, LEIZ M. C.; LEITE, JOSE R. S. A.; PETRILLI, HELENA M.; CONSTANTINO, VERA R. L.. LAPONITE (R)-pilocarpine hybrid material: experimental and theoretical evaluation of pilocarpine conformation. RSC ADVANCES, v. 7, n. 44, p. 27290-27298, 2017. (12/02326-8, 12/12209-9)

LIMA, FILIPE C. D. A.; CALZOLARI, ARRIGO; CALDAS, MARILIA J.; IOST, RODRIGO M.; CRESPILHO, FRANK N.; PETRILLI, HELENA M.. Electronic Structure of Self-Assembled Mono layers Modified with Ferrocene on a Gold Surface: Evidence of Electron Tunneling. Journal of Physical Chemistry C, v. 118, n. 40, p. 23111-23116, OCT 9 2014. (12/02326-8)

PORTES, MARCELO CECCONI; DE MORAES, JOSUE; COSTA VERAS, LEIZ MARIA; LEITE, JOSE ROBERTO; MAFUD, ANA CAROLINA; MASCARENHAS, YVONNE PRIMERANO; VIRGINO LUZ, ADAMOR ELEIEL; DALMATTI ALVES DE LIMA, FILIPE CAMARGO; DO NASCIMENTO, RAFAEL RODRIGUES; PETRILLI, HELENA MARIA; et al. Structural and spectroscopic characterization of epiisopiloturine-metal complexes, and anthelmintic activity vs. S-mansoni. Journal of Coordination Chemistry, v. 69, n. 10, p. 1663-1683, 2016. (11/50318-1, 14/02282-6, 12/02326-8, 13/07937-8)

DO NASCIMENTO, RAFAEL R.; LIMA, FILIPE C. D. A.; GONCALVES, MARCOS B.; ERRICO, LEONARDO A.; RENTERIA, MARIO; PETRILLI, HELENA M.. Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters. Journal of Molecular Modeling, v. 21, n. 4, APR 2015. (12/02326-8)

Academic Publications

(References retrieved automatically from State of São Paulo Research Institutions)

LIMA, Filipe Camargo Dalmatti Alves. Interactions of molecules and surface Au(111). 2015. Doctoral Thesis - Universidade de São Paulo (USP). Instituto de Física (IF/SBI) São Paulo.