Intensive course TCCM

Faculteit Science and Engineering
Jaar 2022/23
Vakcode WMCH026-30
Vaknaam Intensive course TCCM
Niveau(s) master
Voertaal Engels
Periode semester I a

Uitgebreide vaknaam Intensive course TCCM
Leerdoelen The student is able to solve problems occurring in chemistry and physics using quantum chemical methods, molecular dynamics techniques, computational techniques and hybrids thereof.
a. The student is able to analyse the problem and select appropriate simulation tools.
b. The student is able to setup the computer simulations.
c. The student is able to evaluate the outcome of the simulation
Omschrijving The course contains the following subjects:

Compulsory subject:
Advanced Methods in Electronic Structure, Dynamic and Molecular Modelling (12 ECTS). The principles and advanced applications of the most sophisticated methods in Theoretical Chemistry such as correlated methods (Coupled Cluster or Multireference methods), Ab initio Molecular Dynamics and QM/MM methodologies.

Elective subjects (total of 18 ECTS):
- Multiscale, Machine learning and QSAR Methods applied to biomolecules (6 ECTS), focussed on the application of multiscale and machine learning methods for modelling very large systems;
- Advanced Computational Techniques (6 ECTS), focussed on the use of supercomputers (European computational facilities) and grid computing in Theoretical Chemistry;
- Theoretical Methods for Simulation of Materials (6 ECTS), focused on advanced modelling of properties of materials, e.g. magnetism, solar cells or organic photoelectronic devices;
- Computational Chemistry Programming Project (remote learning) (6 ECTS). Remote learning will be used not just to do normal lectures through internet, but also to use other remote techniques as discussion groups, collaborative work, etc., in order to solve a practical problem using computational techniques.
- From Theory to Implementation: Tutorials in Theoretical Chemistry (6 ECTS). This an intensive course (8 days) and students have to face short problems or challenges that have to be solved by using computational techniques.
- Modelling Electronic Structure (6 ECTS), focussed on advanced aspects related with electronic structure calculations;
- Multiscale Modelling of Complex Molecular Systems (6 ECTS), focussed on different models from micro to mesoscale to treat complex biological systems;
- Surface and Interface chemistry: Experiment and Modelling (6 ECTS), focussed on he modelling of surfaces and advanced problems as catalysis, corrosion or surface electronic processes.

See about course locations.
Uren per week
Onderwijsvorm Hoorcollege (LC), Practisch werk (PRC)
(Workload: Self study 660 hrs, Lecture 130 hrs, Practical 50 hrs)
Toetsvorm Practisch werk (PR), Tussentoets (IT)
(Final mark: Interim test 20%, Practical work 80%)
Vaksoort master
Coördinator Prof. Dr. S.S. Faraji
Docent(en) Prof. Dr. S.S. Faraji
Verplichte literatuur
Titel Auteur ISBN Prijs
Chemical Reactions A. Laganà, G.A. Parker
Group Theory Applied to Chemistry A.J. Ceulemans
Magnetic Interactions in Molecules and Solids C. de Graaf, R. Broer
Entreevoorwaarden The course unit assumes prior knowledge acquired from Molecular Quantum Mechanics I and II, Molecular Dynamics, all from the Chemistry Master program (or equivalent courses from consortium universities).
Opmerkingen The course unit provides the knowledge and skills for the Master Research project in Theoretical Chemistry and Computational Modelling.

Pass mark:
Intermediate test results count for 20% of the final mark, marks for the homework exercises count for 80%. The course is passed with a final mark > 5.5
Most recent answering models will be made available after each time the course has been given.
Opgenomen in
Opleiding Jaar Periode Type
MSc Chemistry: Erasmus Mundus Theoretical Chemistry and Computing Modelling  (Core Programma) 2 semester I a verplicht