KE534: Molecular Modelling

Comment

The course is co-read with KE803: Molecular Modelling (5 ECTS)

Entry requirements

The course cannot be followed by students who have followed and passed KE803 (the master version of KE534).
KE534/KE803 can not be followed if you have passed or is registered for KE540: Quantum Chemistry and Modelling (5 ECTS)

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 (10 ECTS) or KE540: Quantum Chemistry and Modelling (5 ECTs) and KE551: Mathematical applications (5 ECTS) 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.

Content

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.
See itslearning for syllabus lists and additional literature references.

Examination regulations

Exam element a)

Timing

Autumn

Tests

Project assignment

EKA

N530011102

Assessment

Second examiner: None

Grading

Pass/Fail

Identification

Full name and SDU username

Language

English

Examination aids

To be announced during the course

ECTS value

Additional information

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

Indicative number of lessons

34 hours per semester

Teaching Method

At the faculty of science, teaching is organized after the three-phase model ie. intro, training and study phase.

Intro phase (lectures) - 16 hours
Training phase: 18 hours, including 18 hours tutorials

Activities during the study phase:

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

Teacher responsible

Name	E-mail	Department
Jacob Kongsted	kongsted@sdu.dk	Institut for Fysik, Kemi og Farmaci

Timetable

Odense

Show full time table

Administrative Unit

Fysik, kemi og Farmaci

Team at Educational Law & Registration

NAT

Offered in

Odense

Recommended course of study

Profile	Education	Semester	Offer period
BSc Major in Chemistry - registration 1 September 2021	\| Odense	5	E23
BSc Major in Chemistry with specialization in Medicinal Chemistry - registration 1 September 2022 and 2023	\| Odense	5	E23

Transition rules

Transitional arrangements describe how a course replaces another course when changes are made to the course of study.

If a transitional arrangement has been made for a course, it will be stated in the list.

See transitional arrangements for all courses at the Faculty of Science.