98992 - COMPUTATIONAL METHODOLOGY

Learning outcomes

At the end of the course the student has acquired theoretical and computational approaches to study the properties of health related materials, including complex molecular architectures and the basic concepts of probability distributions, and statistical tools used in treating experimental data and tackle biological intrinsic variability.

Course contents

The rational is provided for the use and the application of qualitative theoretical models (such as PMO, VB-Configuration Mixing, Correlation Diagrams, etc) to the understanding, modeling and prediction of chemical reactivity in (Photo)Chemistry. The fundamental quantitive theoretical tools of Computational (Photo)Chemistry, spanning post-HF quantum mechanical methods (such as MC-SCF and MR-PT2 approaches) and potential energy surface mapping algorithms (such as the Newton-Raphson and IRC methods), are also illustrated during classes and applied during the laboratory exercises, to solve actual problems of structure and reactivity in Photochemistry, Photobiology and Material Chemistry.

Readings/Bibliography

D.L. Andrews, Lasers in Chemistry, Springer, 3rd edition.

O. Svelto, Principles of Lasers, Plenum Press, 4th edition.

T. H. Lowry & K.S. Richardson, Mechanism and Theory in Organic Chemistry.

R.J. Sundberg & F.A. Carey, Advanced Organic Chemistry.

Scientific papers and other specifically prepared material.

Teaching methods

Lessons and exercises in the classroom for the theory (3 CFU) and computational exercises in the computational laboratory(2 CFU). Lab activity will be eventually finalised to deliver written reports on the computational experiences performed.

All students must attend Module 1, 2 on Health and Safety online:

https://elearning-sicurezza.unibo.it/

https://www.unibo.it/it/servizi-e-opportunita/salute-e-assistenza/salute-e-sicurezza/sicurezza-e-salute-nei-luoghi-di-studio-e-tirocinio

Assessment methods

A single written examination at the end of the semester, with theoretical questions and problems to solve (each one corresponding to a specific maximum score if correctly answered, for a total of 33 points equivalent to a final mark of 30 with Lode). The exam is passed with a minimum score of 18/30.

Lab reports will be required.

Teaching tools

Lessons and exercises in the classroom for the theory (3 CFU), and computational exercises in the computational laboratory(2 CFU), will be supported by slides show via digital equipments.

Workstations and software packages are used in the Computational Lab to explore and study reaction mechanisms in (Photo)Chemistry.

Office hours

See the website of Marco Garavelli