Molecular Modeling

CALDAS, Marília Junqueira

Theoretical study of conventional and/or organic semiconductors, with emphasis on systems of relevance for Si nanotechnology, organic aromatic polymers and hybrid organic/inorganic interfaces. We use many different techniques, for instance empirical force fields for structural properties, and, for electronic structure, from totally empirical methods up to fully ab initio quantum mechanics formalisms within Hartree-Fock or Density Functional theory. When needed, we also move up to Beyond-Mean-Field approaches accounting for electronic correlation effects. At the moment, our main efforts are:
a) For Si nanotechnology, oxidation and functionalization of Si surfaces, and interface formation (Si/SiO2 or Si/organic layers);
b) For organic polymers, we focus on systems of interest to photovoltaics or light emission, including polyphenylene-vinylenes, polythiophenes, polyanilines and others, studying (i) structural properties for amorphous films; (ii) electronic, optical and transport properties for prototypical systems; (iii) polymer/metal and polymer/oxide interfaces.

CANUTO, Sylvio Roberto Accioly

     Electronic structure of molecules, bio-molecules and finite clusters. Computer simulation and properties of molecular liquids. Effects of solvents on properties and spectroscopy. Intermolecular forces including van der Waals and hydrogen bonds. Application of Monte Carlo simulation, molecular dynamics and many-body quantum theories. Electric and magnetic properties of molecules and electronic structure of supercritical fluids. Development of algorithm and methodologies for studying the structure, properties and spectroscopy of molecular liquids.
Specialized in Many-Body Theory, Computer Simulation and Molecular Modeling, with emphasis on the studies of solvent effects in spectroscopy and reactivity of molecules and bio-molecules in liquid environment, particularly in water. Also interested in electric and magnetic properties of molecules and supercritical systems.

 

COUTINHO, Kaline Rabelo

    Development of techniques and algorithms to enable theoretical studies of structural and electronic properties of molecular systems of biological interest. Application of molecular modeling techniques, such as computational simulations and quantum calculus.