Ateneo - UPO

Information technology tools useful for the chemist are described and used. Database, molecular graphics, programs of the electronic structure of chemical systems. The student learn how to exploit in the computer lab the software

Lecture notes prepared by the teacher

The course aims at providing the student the elements to understand the potentialities of the software useful for the chemist work

Fundamentals of physics, mathematics and physical and organic chemistry.

Lectures and computer-aided exercises.

"Real world" case studies will be used for the exercitations, e.g. heat of combustion of fuels and spectroscopic properties of greenhouse gases

Oral exams with questions on computational laboratory and fundamentals of the course

For the twenty-first century chemist, the computer tool has become a fundamental complement to laboratory work. The course describes the most commonly used software and databases in the field of chemistry. First, the use of electronic bibliographic resources and database is described with practical examples related to spectroscopic and structural data. Subsequently, to underline the three-dimensional character of the molecules, the theme of molecular graphics and in silico modeling of chemical systems is deepened. Finally, quantum mechanical calculation software is exploited to predict and interpret chemical properties such as bond distances and energies, reaction and combustion energies and calculate molecular vibrational spectra.

Learn the uses and potentialities of the software useful for the work of the chemist