KEMA2460 Molecular Modelling (4 cr)

Study level:
Intermediate studies
Grading scale:
Pass - fail
Language:
English, Finnish
Responsible organisation:
Department of Chemistry
Curriculum periods:
2024-2025, 2025-2026, 2026-2027, 2027-2028

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The course is a non-mathematical introduction to the basic theories of molecular modelling and their most common applications.

Description

The course will discuss:

  • molecular mechanics,
  • molecular orbital theory,
  • most common wave function-based methods,
  • basics of density functional theory,
  • basis sets,
  • modelling molecular properties,
  • solvent models.

Learning outcomes

A student who has successfully completed the course can:

  • explain and use the key concepts and terms of molecular modelling discussed in the course,
  • name the most commonly used molecular modelling methods and their typical applications,
  • model simple molecules and their properties using the most common molecular modelling methods.

In addition to subject knowledge, the student practices, develops and/or strengthens general working life skills, such as:

  • understanding of the importance of critical thinking in the natural sciences,
  • language and communication skills,
  • analysis and problem-solving skills,
  • time management and directing one's own activities,
  • self-knowledge and resilience.

Additional information

The course will be lectured in academic years 2024-2025 and 2026-2027. It is not possible to complete the course with an exam. Maximum number of students is limited.

Description of prerequisites

Basic studies in chemistry or similar knowledge.

Compulsory prerequisites

Recommended prerequisites

Study materials

Course books and other written material that may be distributed during the course.

Literature

  • Christopher J. Cramer, Essentials of Computational Chemistry: Theories and Models, 2nd Edition, Wiley, 2013. ISBN: 978-1-118-71227-6

Completion methods

Method 1

Evaluation criteria:
Successful completion of the course requires participation in teaching (attendance required) as well as successful completion of independent practice work.
Time of teaching:
Period 4
Select all marked parts
Parts of the completion methods
x

Participation in teaching (4 cr)

Type:
Participation in teaching
Grading scale:
Pass - fail
Language:
English, Finnish
Study methods:

Lectures, exercises and final project. 

Teaching