Laajuus: 5

Aikataulu: 09.01.2017 - 10.02.2017

Vastuuopettaja (voimassa 01.08.2018-31.07.2020): 

Kari Laasonen

Opetusperiodi (voimassa 01.08.2018-31.07.2020): 

2018 - 2019: III

2019 - 2020: IV-V

Osaamistavoitteet (voimassa 01.08.2018-31.07.2020): 

After the course the student
1. will know the basics of computational quantum chemistry. He/she will know the Hartree-Fock theory, some correlation methods and the concept of basis functions.

2. can model various molecules and molecules properties with modern quantum chemistry software.

3. will be familiar with empirical molecular modelling, empirical force fields, molecular dynamcis and Monte Carlo methods.

4. can do simulations of simple molecular systems and molecules in water.

Sisältö (voimassa 01.08.2018-31.07.2020): 

Basics of molecular modelling. Modelling various types of molecule based materials. Quantum chemical methods focus mostly on modelling of individual molecules. The molecular modelling focuses on interactions between molecules.

Toteutus, työmuodot ja arvosteluperusteet (voimassa 01.08.2018-31.07.2020): 

Lectures, exercises, assignments

Työmäärä toteutustavoittain (voimassa 01.08.2018-31.07.2020): 

Lectures 36 h
Exercises 12 h
Assignments 30 h
Other independent studying 57 h

Oppimateriaali (voimassa 01.08.2018-31.07.2020): 

T. Engel, Quantum chemistry and spectroscopy (Prentice Hall), or Physical Chemistry,
C.J. Cramer, Essentials of Computational Chemistry (Wiley) and
Andrew Leach, Molecular Modelling: Principles and Applications (2nd Edition), Prentice Hall.
Material given in lectures.

Kurssin kotisivu (voimassa 01.08.2018-31.07.2020): 

https://mycourses.aalto.fi/course/search.php?search=CHEM-E4115

Esitiedot (voimassa 01.08.2018-31.07.2020): 

CHEM-E4110 Quantum mechanics and Spectroscopy or equivalent

Arvosteluasteikko (voimassa 01.08.2018-31.07.2020): 

Fail, 1 – 5

Ilmoittautuminen (voimassa 01.08.2018-31.07.2020): 

WebOodi

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