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Introduction to molecular modelling
Docente: Andrea Melchior
Numero ore: 6
SSD: CHIM/07
Obiettivi formativi: The aim of this course is to provide the students with basic knowledge of computational chemistry tools to be applied both on small molecules (tenths of atoms) and to larger systems (thousands of atoms).
Acquired skills: Knowledge of molecular modelling; knowledge of quantum chemical methods and classical molecular dynamics.
Contenuti del corso:
Introduction to the use of modern computational methodologies for the study of physical properties and chemical reactions of importance in chemistry, materials and environmental sciences. 1. Quantum chemical methods and their application for the calculation of properties of small molecules and metal compounds. In particular, it will be shown how to handle the reactions of metal compounds to extract thermodynamic and kinetic parameters. Examples using popular quantum chemistry software will be shown in the classroom.
2. Classical molecular dynamics applied to the study of solutions and liquid-surface systems. Some theoretical foundations and technical details on the functioning of MD simulations will be provided. The preparation and run of a simple MD simulation will be used as practical example. Analysis and visualization of the results will be also carried out.
Metodi didattici: lezioni frontali
Modalita' di verifica dell'apprendimento: relazione finale scritta
Altre informazioni: corso erogabile in lingua inglese se necessario
Numero ore: 6
SSD: CHIM/07
Obiettivi formativi: The aim of this course is to provide the students with basic knowledge of computational chemistry tools to be applied both on small molecules (tenths of atoms) and to larger systems (thousands of atoms).
Acquired skills: Knowledge of molecular modelling; knowledge of quantum chemical methods and classical molecular dynamics.
Contenuti del corso:
Introduction to the use of modern computational methodologies for the study of physical properties and chemical reactions of importance in chemistry, materials and environmental sciences. 1. Quantum chemical methods and their application for the calculation of properties of small molecules and metal compounds. In particular, it will be shown how to handle the reactions of metal compounds to extract thermodynamic and kinetic parameters. Examples using popular quantum chemistry software will be shown in the classroom.
2. Classical molecular dynamics applied to the study of solutions and liquid-surface systems. Some theoretical foundations and technical details on the functioning of MD simulations will be provided. The preparation and run of a simple MD simulation will be used as practical example. Analysis and visualization of the results will be also carried out.
Metodi didattici: lezioni frontali
Modalita' di verifica dell'apprendimento: relazione finale scritta
Altre informazioni: corso erogabile in lingua inglese se necessario