Credits: 5

Schedule: 07.01.2019 - 21.02.2019

Teacher in charge (valid 01.08.2018-31.07.2020): 

Kari Laasonen

Contact information for the course (applies in this implementation): 

Kari Laasonen,  kari.laasonen@aalto.fi, office C221b (Chemistry building), contact time during the lectures and whenever in office. 

Maria Sammalkorpi, maria.sammalkorpi@aalto.fi,  Office C217b (Chemistry building)

Teaching Period (valid 01.08.2018-31.07.2020): 

2018 - 2019: III

2019 - 2020: IV-V

Learning Outcomes (valid 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.

Content (valid 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.

Details on the course content (applies in this implementation): 

The should know the basics of computational quantum chemistry. She should understand how to approxiamate the many electron Schrödinger equations. Shw should know the simplest approxiamtion, the Hartree-Fock theory and some of the more advanced electron correlation methods, like CI, and DFT. She should understatn the concept of basis set when solving the Hartree-Fock type equations. 

She should be able to solve various molecular properties of small molecules using state-of-the-art quantum chemistry programms like Orca. She should also be able to build molecular models usign ChemDraw type software.  

Assessment Methods and Criteria (valid 01.08.2018-31.07.2020): 

Lectures, exercises, assignments

Workload (valid 01.08.2018-31.07.2020): 

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

Study Material (valid 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.

Course Homepage (valid 01.08.2018-31.07.2020): 

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

Prerequisites (valid 01.08.2018-31.07.2020): 

CHEM-E4110 Quantum mechanics and Spectroscopy or equivalent

Grading Scale (valid 01.08.2018-31.07.2020): 

Fail, 1 – 5

Registration for Courses (valid 01.08.2018-31.07.2020): 

WebOodi

Description

Registration and further information