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
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Comment:
Samlæses med KE803

Prerequisites:
None.

Academic preconditions:
Students taking the course are expected to be familiar with introductory quantum chemistry, basic mathematical analysis and linear algebra and introductory organic chemistry.

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

The course builds partly on the knowledge acquired in KE522 (quantum chemistry and theoretical spectroscopy) or KE818 and KE529 (mathematical methods for chemistry) or corresponding and provides a scientific basis for understanding modern modeling methods with broad application in the chemistry education.

In relation to the competence profile, the course will explicitly focus on making the student able to analyze and work with problems in chemistry based on modern modeling and to perform calculations on typical chemical problems.

Expected learning outcome
The learning objectives of the course is that the student demonstrates the ability 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 reliability of the computations.

Subject overview
The following main topics are contained in the course: 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, 3nd ed., Wiley.

Website
This course uses e-learn (blackboard).

Prerequisites for participating in the exam
None

Assessment and marking:

1. Project assignment. Pass/fail, internal censorship. The project assignment can be carried out in groups of max two participants. Individual assessment. (5 ECTS).(10011102).

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
Activities during the study phase:

• Work with the material from the book
• Problem solving
• Preparation of the final project

Educational form

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.