Molecular Modelling
Course offered :
- Current semester
- Next semester
Current programmes of study
Course offered by
| Number of credits | 10 |
| Course offered (semester) | Autumn |
| Subject overlap | K220: 10 stp |
| Schedule | Schedule |
| Reading list | Reading list |
Language of Instruction
English
Pre-requirements
Pre-requirements: Basic principles of general chemistry, organic chemistry and inorganic chemistry and mathematics. Knowledge of physical chemistry.
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.
Contact Information
Please contact the Department of Chemistry: studieveileder@kj.uib.no / post@kj.uib.no
Course offered (semester)
Autumn
Language of Instruction
English
Aim 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.
Pre-requirements
Pre-requirements: Basic principles of general chemistry, organic chemistry and inorganic chemistry and mathematics. Knowledge of physical chemistry.
Compulsory Requirements
Compulsory work: Approved exercises.
Approved exercises are valid for six following semesters.
Assessment methods
Written exam (4h). In case 4 or less candidates are registered, the examination may be oral.
Approved exercises (compulsory work) are valid for six following semesters.
Examination supporting materials during the written exam: non- programmable calculator (definite models decided by the Faculty of Mathematics and Natural Sciences).Molecular building set.
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.
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.
Contact Information
Please contact the Department of Chemistry: studieveileder@kj.uib.no / post@kj.uib.no