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Modelling of Molecular Properties and Reactivity

Programma

“Modelling of Molecular Properties and Reactivity” is a course (computer based) describing and applying computational tools for representing and manipulating structures, properties and reactions of molecules. It is organized as a Hitchhiker's guide to computational models for experimentalists.
The lecture course aims to introduce in a simple way the hierarchy of computational modelling methods used nowadays as standard tools by chemists to rationalize and predict structure and reactivity of organic, bio-organic and organometallic molecules. The emphasis will be on helping to develop a feel for the correct "tool" to use in the context of a typical problem in structure, activity or reactivity, by describing the limitations and strengths of key methods. The course content includes:
1. Theoretical aspects: principle, molecular mechanics, semiempirical, Ab-initio and DFT methods
2. Basic topics: Molecular visualisation, predicting molecular geometry, constructing the input, reading the output, choosing basis sets, molecular vibrations, population analysis, the role of symmetry, efficient use of computer resources.
3. Methods for Equilibrium and transition state geometry location
4. Into the condensed phase: solvation methods.
5. How to conduct a computational research project.
The course does NOT deal with: excited states and photochemistry, molecular dynamics and Monte Carlo simulations.

Prerequisiti

basic general chemistry and organic chemistry. In more details: writing a molecular structure according to Lewis formalism, chemical reactions, basic concepts of thermochemistry and kinetics.

Svolgimento

Il corso si svolgerà dal 5 marzo al 30 maggio 2020

Giovedì 5 marzo ore 18-20
Giovedì 12 marzo ore 18-20
Giovedì 19 marzo ore 18-20
Giovedì 26 marzo ore 18-20
Giovedì 2 aprile ore 18-20
Giovedì 16 aprile ore 18-20 
Giovedì 23 aprile ore 18-20
Giovedì 30 aprile ore 18-20
Giovedì 7 maggio ore 18-20
Giovedì 14 maggio ore 18-20
Giovedì 21 maggio ore 18-20
Giovedì 28 maggio ore 18-20
Sabato 30 maggio ore 9-10

 

Mauro Freccero

Full Professor in Organic Chemistry

Classe : Scienze Tecnologie e Società

Ambito : Scienze e Tecnologie

Periodo: Semestre II

Anno accademico: 2019-2020

Luogo : Pavia

Durata : 25 ore