Advanced Topics in Quantum Chemistry

Period of duration of course
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Course info
Number of course hours
40
Number of hours of lecturers of reference
40
Number of hours of supplementary teaching
0
CFU 6
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Type of exam

Oral exam and seminars

Prerequisites

Quantum Mechanics and fundamentals of theoretical chemistry. IV and V year and PhD students.

Programme

The aim of the course is to discuss the quantum-mechanical fundamentals of intermolecular interactions, and the main QM methods exploited to partition the interaction energy in the different energetic contributions: electrostatics, polarization, exchange, repulsion, dispersion and charge-transfer. The course will provide the students with the theoretical and computational skills to evaluate the accuracy of the different methods. Some aspects will be highlighted with hands-on sessions targeting real case scenarios.

Educational aims

The students will understand the physico-chemical fundamentals of intermolecular interactions and the approximations of the different computational approaches to partition the interaction energy.

Bibliographical references

Bibliography will be indicated to the enrolled students.