Research Scientist,University of Pisa,
Mathematical, Physical and Natural Sciences
Ph.D., Chemistry, University of Pisa
Website: benedetta.dcci.unipi.it
Email:
Programa
1. Introduction
Main aspects of the modelling of molecular systems in condensed phase
Discrete and continuum models
2. Discrete Methods
Main elements of Force Fields
Elements of Monte Carlo (MC) and Molecular Dynamics (MD) simulations
Potentialities and limits of discrete methods
3. Continuum Methods: the electrostic problem
The Onsager Method
Apparent surface charge (ASC) methods
4. The Polarizable Continuum Model (PCM)
The molecular cavity
Discretization of the cavity surface
Alternative formulations: DPCM, CPCM, IEFPCM
Extension to interphases liquid/liquid and liquid/gas
Extension to liquid crystals
5. PCM: the quantistic problem
The "reaction field" operator
Apparent surface charge (ASC) methods
The Self-Consistent Reaction Field (SCRF) method
The problem of the outlying charge
6. The calculation of the solvation free energy
The definition of the free energy functional
Apparent surface charge (ASC) methods
Nonelectrostatic contributions
Vibrational and rotational contributions
7. Solvent effects on molecular properties and spectroscopies
Electric properties: polarizability and hyperpolarizability
Nonequilibrium Solvatation
The local field problem
Magnetic properties: nuclear shielding nuclear and spin-spin coupling constant
Molecular Vibrations: IR and Raman spectroscopies
Local: Departamento de Química - ICE/Sala 50
UFRural/RJ
Rodovia BR465, Km 47, Seropédica - RJ
Tel.: (0xx) 21 2682-2807 Data: 7 a 11 de agosto de 2006 Horário: 13-15h
Onde ficar em Seropédica?
Dentro do Campus: Hotel Universitário, Tel.: (0xx) 21 2682-1220/1210, ramal 3149
Fora do Campus: Condomínios Lorenzon
Pousada Bicho-da-Seda, Tel.: (21) 7826-5332 e (21) 9609-0258
