Modelling molecules and extended systems

Duration

50h Th

Number of credits

Lecturer

Bernard Leyh, Françoise Remacle

Coordinator

Bernard Leyh

Language(s) of instruction

English language

Organisation and examination

Teaching in the first semester, review in January

Schedule

Schedule online

Units courses prerequisite and corequisite

Prerequisite or corequisite units are presented within each program

Learning unit contents

The course is devoted to the advanced methods of quantum chemistry that allow to investigate the properties of complex molecular systems and thier reactivity, including solvent effects.
The part on extended systems consists of four chapters. 1. Brief review of the principles of statistical thermodynamics: Maxwell-Boltzmann, Fermi-Dirac and Bose-Einstein statistics 2. Vibrational properties of crystalline solids (acoustic and optical phonons) and statistical calculation of the associated macroscopic properties 3. Electronic structure of crystalline solids (dispersion curves, density of states) and statistical calculation of the associated macroscopic properties 4. Conduction properties of materials

Learning outcomes of the learning unit

Be able to choose and to use advanced methods of quantum chemistry suitable to investigate the properties of complex systems such as the supramolecular complexes, metallic clusters and nanostructures, hybrid complexes metallic cluster - organic ligand.
Be able to interpret the macroscopic properties of materials based on the knowledge of the sub-microscocopic world, which is most familiar to chemists. The course aims therefore at giving the students the appropriate tools to understand material sciences.

Prerequisite knowledge and skills

Basic notions of quantum chemistry
Thermodynamics and spectroscopy (bachelor level)
The course is based on physical and chemical concepts taught during the first three years (general physics, chemical thermodynamics, macroscopic physical chemistry, molecular physical chemistry). In mathematics, the knowledge of derivatives and integrals is required. The student is required to study again by him(her)self those topics that are no longer familiar to him or her.

Planned learning activities and teaching methods

Theoretical course during the first quadrimester. Schedule available online: https://www.sciences.uliege.be/cms/c_4007918/fr/facsc-horaires
The course is taught in English.
Problem solving classes will be organized within the scheduled lectures.

Mode of delivery (face-to-face ; distance-learning)

first semester

Recommended or required readings

available

Assessment methods and criteria

Oral and written exam
To obtain a global grade of at least 8/20, it is required to reach at least 8/20 in both parts (F. Remacle, Quantum chemistry of complex molecular systems; B. Leyh, Extended systems, solid state) of the course.

Work placement(s)

Organizational remarks

Contacts

Françoise Remacle Chemistry Department, B6c phone : 04 3662347 email : fremacle@ulg.ac.be
Bernard Leyh Department of Chemistry, Building B6c (Office R77 and lab S48), B-4000 Liège 1 (Sart Tilman) Phone: +32/(0)4/3663425 - E-mail : Bernard.Leyh@uliege.be
Exercise classes: Vincent Natalis, vincent.natalis@uliege.be, (B6a, -2; 04/3663335)

Adaptation of teaching commitments following the COVID-19 pandemic for the May-June 2020 session

Teaching methods implemented : distance-learning

Non applicable: course taught during the 1st semester

Assessment subjects

Non applicable: course taught during the 1st semester
Assessment already finalized

Assessment methods

Assessment done in January 2020

Contacts

Françoise Remacle Département de Chimie, B6c email : fremacle@ulg.ac.be
Bernard Leyh Département de Chimie, Bât. B6c e-mail : Bernard.Leyh@uliege.be

Adaptation of teaching commitments following the COVID-19 pandemic for the Aug-Sept 2020 session

Assessment subjects

Partim 'Molecular' : The entire content of the course given in presence at the Q1 semester
Partim 'Extended systems': The entire content of the course given in presence at the Q1 semester

Assessment methods

partim 'Molecular' Oral exam with access to the written note (ecampus-blackboard)
Partim 'Extended systems":
Open-book written distance-examination on problem solving. The "TEST" platform of e-campus will be used to communicate the questions. The examination will last 2 hours. The students will have to send a scanned version or good quality photos of their solutions to the lecturer within a period not exceeding 30 minutes after the end of the examination. The number of questions will be adapted to ensure that time is not a limiting factor.
Open-book oral examination by video-conferencing (maximum 30 minutes per student, with a short period of reflection not exceeding 20% of the overall duration of the examination). The students must be able to explain the differents concepts and reasonings involved in the course. Additional questions will be asked to assess the level of understanding of the students. The students will receive a Blackboard Collaborate link with their personal schedule. The camera of the student will have to be switched on during the examination. A Lifesize link will also be available in case of a technical problem.
To obtain a global grade of at least 8/20, it is required to reach at least 8/20 in both parts (F. Remacle, Quantum chemistry of complex molecular systems; B. Leyh, Extended systems, solid state) of the course.

Contacts

Partim 'Molecular' : Francoise Remacle
Partim 'Extended systems' : Bernard.Leyh@uliege.be
Phone: 04/3663425 (redirected to my cell phone if I am out of office)

Items online