Computational Chemistry I

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.

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
 Maria Sammalkorpi & 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.

Online learning environment for the course & Activating Aalto ID

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 IDDigital workspace of the course:
MyCourses

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

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

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

1. The link leads to Completion methods tab of the course page  
2. From the top of the page (Versiondrop-down menu), check that academic year 2023-2024 is selected  

3. From the blue bar, click Lectureand 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.
    

   Exam instructions at the Open University

Registration and course fee

Registration for Open University courses is done in Sisu-service. 

Course registration

Registration for this course starts on 29.1.2024 at 9.00  
Registration for this course ends on 22.2.2024 at 23.59

The number of participants is limited to 5

This course is organized by the Aalto University School of Chemical Engineering

The course fee is paid 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:
Registration, payments and rulesAccess 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 the instructions how to get and activate the access token: How to get an access tokenOtaniemi Campus, Espoo: Campus mapFurther information
Equivalences to other courses

Individual study arrangements

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 about individual study arrangements:
Individual study arrangements at Open University