Omfattning: 5

Tidtabel: 09.01.2017 - 10.02.2017

Ansvarslärare (är i kraft 01.08.2018-31.07.2020): 

Kari Laasonen

Undervisningsperiod (är i kraft 01.08.2018-31.07.2020): 

2018 - 2019: III

2019 - 2020: IV-V

Lärandemål (är i kraft 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.

Innehåll (är i kraft 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.

Metoder, arbetssätt och bedömningsgrunder (är i kraft 01.08.2018-31.07.2020): 

Lectures, exercises, assignments

Arbetsmängd (är i kraft 01.08.2018-31.07.2020): 

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

Studiematerial (är i kraft 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.

Kursens webbplats (är i kraft 01.08.2018-31.07.2020): 

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

Förkunskaper (är i kraft 01.08.2018-31.07.2020): 

CHEM-E4110 Quantum mechanics and Spectroscopy or equivalent

Bedömningsskala (är i kraft 01.08.2018-31.07.2020): 

Fail, 1 – 5

Anmälning (är i kraft 01.08.2018-31.07.2020): 

WebOodi

Beskrivning