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.

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.

Credits: 5

Schedule: 07.01.2019 - 21.02.2019

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

Teacher in charge (applies in this implementation): Kari Laasonen

Contact information for the course (valid 03.12.2018-21.12.2112):

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)

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

CONTENT, ASSESSMENT AND WORKLOAD

Content
  • 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.

  • 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 01.08.2020-31.07.2022:

    Lectures, exercises, assignments

Workload
  • Valid 01.08.2020-31.07.2022:

    Lectures 24-36 h

    Exercises 12-36 h

    Assignments 36 h

    Other independent studying 27-51 h

DETAILS

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.

Prerequisites
  • 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