KE803: Molecular Modelling
Study Board of Science
Teaching language: Danish, but English if international students are enrolled
EKA: N540012102
Assessment: 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: Archive
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
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.
See Blackboard for syllabus lists and additional literature references.
Examination regulations
Exam element a)
Timing
January
Tests
Project assignment
EKA
N540012102
Assessment
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.
The examination form for re-examination may be different from the exam form at the regular exam.