KE803: Molecular Modelling

Study Board of Science

Teaching language: Danish, but English if international students are enrolled
EKA: N540012102
Censorship: Second examiner: None
Grading: Pass/Fail
Offered in: Odense
Offered in: Autumn
Level: Master

STADS ID (UVA): N540012101
ECTS value: 5

Date of Approval: 25-04-2019


Duration: 1 semester

Version: Approved - active

Comment

10002701 (former UVA) is identical with this course description. 
The course is co-read with KE534: Molecular modelling (5 ECTS)
KE534/KE803 can not be followed if you have passed or is registered for KE540

Entry requirements

Bachelor’s degree in Chemistry, Nanobioscience, Pharmaceutical Chemistry, Pharmaceutical Sciences or Chemical Engineering, or B.Sc. minor degree in chemistry.
The course cannot be chosen by students who have passed KE534.

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.

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 Blackboard for syllabus lists and additional literature references.

Examination regulations

Exam element a)

Timing

January

Tests

Project assignment

EKA

N540012102

Censorship

Second examiner: None

Grading

Pass/Fail

Identification

Full name and SDU username

Language

Normally, the same as teaching language

Examination aids

To be announced during the course

ECTS value

5

Additional information

The projects may be completed in groups consisting of max. 2 participants. Individual marking. 

Reexamination in the same exam period or immediately thereafter.
The examination form for re-examination may be different from the exam form at the regular exam.

Indicative number of lessons

50 hours per semester

Teaching Method

See Danish version

Teacher responsible

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

Timetable

35
Monday
30-08-2021
Tuesday
31-08-2021
Wednesday
01-09-2021
Thursday
02-09-2021
Friday
03-09-2021
08 - 09
09 - 10
10 - 11
Class f
Forelæsning
11 - 12
Class f
Forelæsning
12 - 13
Class f
Forelæsning
13 - 14
Class f
Forelæsning
14 - 15
15 - 16
Show full time table

Administrative Unit

Fysik, kemi og Farmaci

Team at Registration & Legality

NAT

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