Course - Advanced Molecular Modelling - KJ8205
Advanced Molecular Modelling
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About the course
Course content
The course gives the theoretical basis for molecular mechanics, intermolecular forces, solvation as well as molecular electromagnetism. Furthermore, theoretical models are discussed for reactivity and reaction dynamics (catalysis), and optical electronic properties of molecular materials (nanostructures). Themes are also selected based on the stundents' background and interests.
Learning outcome
After the course, the student is expected to be able to:
- Explain on a detailed level the theoretical models that the student uses in his/her daily computations.
Skills:
- Carry out and present literature studies on selected themes at the research forefront in molecular modeling.
Learning methods and activities
Lectures, obligatory exercises and literature studies.
Expected work load in the course is 200-225 hours.
Further on evaluation
The course has portfolio evaluation where the exercises (count 1/3) and two literature assignments (count 2/3) are included as assessment parts. Grading scale: Passed/Failed. English teaching by request.
Recommended previous knowledge
The course requires the course TKJ4205 Molecular Modeling or a corresponding background on an M.Sc. level in computational chemistry.
Course materials
- Åstrand P.-O. Atomistic Models: Concepts in Computational Chemistry, Bookboon.com, 2016; http://bookboon.com/en/atomistic-models-ebook
- Lecture notes and selected journal papers.
Subject areas
- Molecular Medicine
- Materials Science and Solid State Physics
- Physical Chemistry
- Chemical Engineering
- Chemistry