B8201 - MODELLING AND DESIGNING CHEMICAL REACTIVITY

Learning outcomes

At the end of the course the student: - knows the main mathematical models that are used in chemistry, mainly the simplest ones. The focus is on the ideas that inspire the models, how they are translated into mathematical equations, and on the comparison with experiments. - acquires critical knowledge of the potentials and limitations of computational chemistry methods and programs. - can independently study the topics covered to tackle chemical problem, in particular chemical reactivity, using computational chemistry methods and software.

Course contents

The program content includes:

• Theoretical methods in computational chemistry: overview and applications;

• Fundamentals of quantum chemistry;

• Theoretical approaches to catalysis (homogeneous, heterogeneous, and enzymatic), nanomaterials, and photochemistry.

• Computational experiments: simulations of key observables, theoretical predictions, and in silico design.

The computational lab sessions will include an introduction to high-performance computing on cluster systems and the application of the theoretical methods to study and predict chemical reactivity.

Readings/Bibliography

Attila-Szabo, Neil S. Ostlund, "Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory", (Dover Pubns, 1996)

Wolfram Koch, Max C. Holthausen, "A Chemist's Guide to Density Functional Theory", 2nd Edition, (Wiley, 2001)

Christopher J. Cramer, "Essentials of Computational Chemistry: Theories and Models", 2nd edition, (Wiley, 2004)

Michael P. Allen and Dominic J. Tildesley, "Computer Simulation of Liquids'', 2nd edition, (Oxford University Press, 2017).

Daan Frenkel and Berend Smit, "Understanding Molecular Simulation: from Algorithms to Applications'', 2nd edition, (Academic Press, 2001).

Teaching methods

Lectures using electronic whiteboard and/or supported by PowerPoint presentations.
Computer-based exercises with hands-on practice on HPC cluster systems.

Assessment methods

Learning will be assessed through the evaluation of an oral presentation of the work carried out in the laboratory.

Teaching tools

Electronic whiteboard and PowerPoint presentations with video projector.
Laboratory activities are carried out in the educational (computer) laboratories.

 

Students with learning disorders and\or temporary or permanent disabilities: please, contact the office responsible (https://site.unibo.it/studenti-con-disabilita-e-dsa/en/for-students ) as soon as possible so that they can propose acceptable adjustments. The request for adaptation must be submitted in advance (15 days before the exam date) to the lecturer, who will assess the appropriateness of the adjustments, taking into account the teaching objectives.

Office hours

See the website of Ivan Rivalta