Computational Chemistry I
Modelling various types of materials in quantum chemical and molecular modelling levels. 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.
February 2022 - April 2022
Form of learning:
Aalto University Open University
5 By Aalto University (ECTS)
After the course, the student
- 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.
- knows the basics of computational quantum chemistry, especially the Density Functional Theory (DFT). The course focuses on practical calculations of crystalline materials and surfaces.
- can model various materials properties with modern quantum chemistry software.
- is familiar with empirical, force field based molecular modelling based on molecular dynamics and Monte Carlo methods.
- can set up, perform and analyze simulations of simple biomolecular and soft matter systems in water solutions.