Please note! Course description is confirmed for two academic years, which means that in general, e.g. Learning outcomes, assessment methods and key content stays unchanged. However, via course syllabus, it is possible to specify or change the course execution in each realization of the course, such as how the contact sessions are organized, assessment methods weighted or materials used.


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.

Credits: 5

Schedule: 01.03.2021 - 30.04.2021

Teacher in charge (valid 01.08.2020-31.07.2022): Kari Laasonen, Maria Sammalkorpi

Teacher in charge (applies in this implementation): Kari Laasonen, Maria Sammalkorpi

Contact information for the course (valid 28.02.2021-21.12.2112):

Kari Laasonen (quantum chemistry part)

Maria Sammalkorpi (molecular modelling part)

Both: firstname . lastname (at) aalto . fi

CEFR level (applies in this implementation):

Language of instruction and studies (valid 01.08.2020-31.07.2022):

Teaching language: English

Languages of study attainment: English


  • Valid 01.08.2020-31.07.2022:

    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.

Assessment Methods and Criteria
  • Valid 01.08.2020-31.07.2022:

    Lectures, exercises, assignments

  • Valid 01.08.2020-31.07.2022:

    Lectures 24-36 h

    Exercises 12-36 h

    Assignments 36 h

    Other independent studying 27-51 h


Study Material
  • Valid 01.08.2020-31.07.2022:

    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.

  • Valid 01.08.2020-31.07.2022:

    CHEM-E4110 Quantum mechanics and Spectroscopy or equivalent

SDG: Sustainable Development Goals

    4 Quality Education

    6 Clean Water and Sanitation

    7 Affordable and Clean Energy