Computational Chemistry I

Content
Modelling various types of materials in quantum chemical and molecular modelling levels. Course has introductionary and advanced modules of both quantum chemical modelling and molecular modelling. For completing the course (5cr), 2 out of the 4 modules need to be completed. The quantum chemical part focuses mostly on modelling of crystalline materials, surfaces and surface reactions. In the molecular modelling part, the focus is on basics of biomolecular modelling and aqueous solutions of soft matter. 

Teacher
Kari Laasonen

Study material
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.

Workspace for the course - MyCourses
MyCourses online learning environment is a tool for both students and teachers for communication and managing everyday course work. You need an Aalto User ID to log in to the course's MyCourses workspace and participate in teaching. You can activate your Aalto User ID the day after the registration and you should activate it no later than the day before the start of the course. Instructions for activating your Aalto User ID https://www.aalto.fi/en/aalto-university-open-university/aalto-user-id-student-information-systems-and-student

Course workspace: https://mycourses.aalto.fi/course/view.php?id=36531

More details on completing the course will be available at MyCourses closer to the start of the course.

Learning outcomes
After the course, the student

1. has the basic knowledge of the new means for materials design that modern computational chemistry in atomistic and molecular level detail provides. Modelling provides access to materials properties with high efficiency.
2. knows the basics of computational quantum chemistry, especially the Density Functional Theory (DFT). The course focuses on practical calculations of crystalline materials and surfaces.
3. can model various materials properties with modern quantum chemistry software.
4. is familiar with empirical, force field based molecular modelling based on molecular dynamics and Monte Carlo methods.
5. can set up, perform and analyze simulations of simple biomolecular and soft matter systems in water solutions.

Workload
Lectures 24-36 h
Exercises 12-36 h
Assignments 36 h
Other independent studying 27-51 h

Registration for Open University courses in Aimo-service. Registration for Aimo-service and course registration: Aimo-service

Registration starts on 30.1.2023 at 9.00  
Registration ends on 5.5.2023 at 23.59

The course fee is payed upon registration for each course at a time and it is binding. Familiarize yourself with registration and payment rules as well as other guidelines for students https://www.aalto.fi/en/aalto-university-open-university/registration-payments-and-rules

The number of participants is limited to 5.

This course is organised by Aalto University School of Chemical Engineering

Prerequisites
CHEM-E4110 Quantum mechanics and Spectroscopy or equivalent (QM part of the course)

Evaluation
Lectures, exercises, assignments

Teaching time and location

The teaching time and the location of the course can be found at Sisu information system here

1. The link leads to Completion methods tab of the course page  
2. From the top of the page (Version drop-down menu), check that academic year 2022-2023 is selected  
3. From the blue bar, click Lecture and open the Groups and teaching times tabto see the teaching time and the location of the course. Exam times can be seen by clicking Exam.

The coronavirus situation can cause changes. The teaching of the course can change into remote teaching, the course can be taught both remote and contact teaching or only contact teaching. There may also be changes to the teaching time and the classroom information.

Access Token on Aalto University Campus
To be able to enter campus premises and classrooms you need the student access token of Aalto University. You can get the student access token from campus lobby services. The access token need to be activated with your Aalto account and password before you can use it. Please, arrive the campus well in advance before your first class so that you can make the access token work. Please, see here the instructions how to activate the access token.

Otaniemi Campus, Espoo https://www.aalto.fi/en/campus/campus-maps-addresses-and-getting-to-otaniemi

Information on examinations
 

Further information

Course has introductionary and advanced modules of both quantum chemical modelling and molecular modelling. For completing the course (5cr), 2 out of the 4 modules need to be completed. Completing the course by 2 introductory modules is recommended but it is possible to focus course studies fully on quantum chemical modelling (DFT) or on the molecular modelling part (biomolecular modelling and aqueous solutions of soft matter). If you want to complete the two remaining modules, please contact the teachers. This is possible via custom course credit/henkilökohtainen suoritus.

If you need individual study arrangements in order to attend a course, contact the Open University office ([email protected]) in good time, at least 14 days before the start date of the course or the examination date. Further information individual study arrangements https://www.aalto.fi/en/aalto-university-open-university/individual-study-arrangements-at-the-open-university.