Molecular Modeling

Period of duration of course
Course info
Number of course hours
Number of hours of lecturers of reference
Number of hours of supplementary teaching

Type of exam

Oral exam and seminars


Basic knowledge of mathematical analysis, linear algebra, classical physics, quantum mechanics, general chemistry and physical chemistry.


The course provides an introduction to the main theoretical and computational chemistry techniques and their application to the calculation of molecular properties. After introducing computational methodologies and the relative approximations, the simulation of the structural, thermochemical, kinetic and spectroscopic properties of molecular systems in the gas phase, in solution or of crystalline solids will be examined. Part of the course will be dedicated to illustrating the use of computational chemistry software.

Educational aims

The course aims to provide the basis for a critical understanding of models, methods and tools of modern theoretical and computational chemistry. At the end of the course, the student will be familiar with the essential concepts, the main procedural steps of theoretical / computational studies and the rudiments of using computational chemistry software.

Bibliographical references

A. Hinchliffe, Molecular Modelling for Beginners, John Wiley & Sons (Chichester, 2008).

C. J. Cramer, Essentials of Computational Chemistry, John Wiley & Sons (Chichester, 2004).