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KE534: Molecular Modelling (5 ECTS)

STADS: 10011101

Level
Bachelor course

Teaching period
The course is offered in the autumn semester.

Teacher responsible

Email: kongsted@sdu.dk

Timetable

Group	Type	Day	Time	Classroom	Weeks
Common	I	Monday	14-16	U133	37
Common	I	Tuesday	14-16	U89	36,39,45
Common	I	Tuesday	12-14	U147	38,41,43
Common	I	Tuesday	10-12	U133	40
Common	I	Thursday	14-16	U133	36
Common	I	Thursday	14-16	U10	36
H1	TE	Tuesday	10-13	U26b	37
H1	TE	Tuesday	14-17	U26b	38
H1	TE	Tuesday	12-15	U26b	46
H1	TE	Wednesday	12-15	U26b	40
H1	TE	Thursday	09-12	U26b	39,43-46
H1	TE	Friday	09-12	U26b	41

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Comment:
Kurset samlæses med kandidatkurset KE803 Molecular modelling

Prerequisites:
None

Academic preconditions:
The contents of KE522 Quantum Chemistry and Theoretical Spectroscopy are assumed known

Course introduction
The purpose of this course is to provide a student with an overview of modern methods within the field of computational chemistry. There will be particular focus on applications within organic chemistry.

Expected learning outcome
A student who participates in this course should be able to

identify and describe the modern methods of computational chemsitry as described in the subject list;
assess the strengths and weaknesses of these methods in the context of solving problems within organic chemistry;
choose relevant methods for the study of a given problem;
carry out computations with the methods chosen for the study of a problem and interpret and assess the reliabilty of the computations.

Subject overview
Force field methods, electron structure methods, including ab-initio, DFT and semi-empirical models, molecular dynamics. The focus will mainly be on the application of these methods to solve practical problems. The use of the methods will be demonstrated with computer exercises applying various software.

Literature

Frank Jensen: Introduction to Computational Chemistry, 2nd ed., Wiley

Website
This course uses e-learn (blackboard).

Prerequisites for participating in the exam
None

Assessment and marking:
Project assignment. Pass/fail, internal censorship.

The project assignment can be carried out in groups of max two participants. Individual assessment.

Expected working hours
The teaching method is based on three phase model.
Intro phase: 20 hours
Skills training phase: 30 hours, hereof:
- Tutorials: 30 hours

Educational activities

Language
This course is taught in English, if international students participate. Otherwise the course is taught in Danish.

Course enrollment
See deadline of enrolment.

Tuition fees for single courses
See fees for single courses.