CHEM-E4115 - Computational Chemistry I D, Lecture, 28.2.2022-29.4.2022

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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: 28.02.2022 - 29.04.2022

Teacher in charge (valid for whole curriculum period):

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

Contact information for the course (applies in this implementation):

CEFR level (valid for whole curriculum period):

Language of instruction and studies (applies in this implementation):

Teaching language: English. Languages of study attainment: English

CONTENT, ASSESSMENT AND WORKLOAD

Content

  • valid for whole curriculum period:

    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. 

Assessment Methods and Criteria

  • valid for whole curriculum period:

    Lectures, exercises, assignments

Workload

  • valid for whole curriculum period:

    Lectures 24-36 h

    Exercises 12-36 h

    Assignments 36 h

    Other independent studying 27-51 h

DETAILS

Substitutes for Courses
Prerequisites
SDG: Sustainable Development Goals

    4 Quality Education

    6 Clean Water and Sanitation

    7 Affordable and Clean Energy

FURTHER INFORMATION

Further Information

  • valid for whole curriculum period:

    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.

    Teaching Language : English

    Teaching Period : 2022-2023 Spring IV - V
    2023-2024 Spring IV - V

Rules of Conduct - Students´ Rights and Responsibilities (in force from 1 August 2020)

Aalto University Code of Academic Integrity and Handling Violations Thereof