Molecular Modelling

Teaching semester

Spring

Objectives and Content

The course gives an overview of the various molecular-level computational models used in the investigation of a wide range of chemical properties. The students are first introduced to models based on classical physics: Molecular mechanics and dynamics. These are methods in which the atom represents the smallest part of the system and which are well suited for the study of large molecules. Next, the focus will be on models in which the electron represents the smallest part, and which are based on quantum mechanics. The students are given a brief introduction to molecular orbital-based methods (Hückel, Hartree-Fock, and DFT) and use these to describe and discuss chemical bonding, structure and reactivity. The students will use existing software to carry out their own calculations of molecular properties.

Learning Outcomes

After completing the course KJEM220 the student will be able to:

• formulate the basis for and the most important approximations in key molecular computational models.
• chose computational model in various chemical problems.
• apply modern molecular-level software on presented problems.
• assess computational results critically.

Required Previous Knowledge

Pre-requirements: Basic principles of general chemistry, organic chemistry and inorganic chemistry and mathematics. Knowledge of physical chemistry. Basic knowledges in Linux is an advantage.

Compulsory Assignments and Attendance

Compulsory work: Approved exercises.
Approved exercises are valid for five following semesters. Compulsory work must be submitted within the given deadlines for the course. Approval of the compulsory work is necessary to get admittance to the written exam.

Forms of Assessment

Written digital examination on campus (4 hours)

Examination Support Material

Examination support materials: Non- programmable calculator, according to model listed in faculty regulations.

Grading Scale

The grading scale used is A to F. Grade A is the highest passing grade in the grading scale, grade F is a fail.