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Computational Chemistry
Provider: Faculty of Science

Activity no.: 5782-19-10-31 
Enrollment deadline: 31/08/2019
PlaceDepartment of Chemistry
Universitetsparken 5, 2100 København Ø
Date and time02.09.2019, at: 08:00 - 31.01.2020, at: 16:00
Regular seats10
LecturersKurt Valentin Mikkelsen
Stephan P. A. Sauer
ECTS credits15.00
Contact personKurt Valentin Mikkelsen    E-mail address: kmi@chem.ku.dk
Enrolment Handling/Course OrganiserStephan P. A. Sauer    E-mail address: sauer@chem.ku.dk
Written languageEnglish
Teaching languageEnglish
Semester/BlockBlock 1 Block 2
Exam requirementsThe student works during the course on an individual computational chemistry project and writes a report.
Exam formOral examination, 30 min. Without time for preparation
Exam detailsThe exam starts with a 12 min. presentation of the project and continues then with question to the presentation, the report and other content of the course.
Content
Theory and application of molecular mechanics methods, statistical mechanics methods, statistical computational method, Ab Initio methods, Density Functional Theory methods, Hybrid Quantum / Classical methods, methods for simulation of molecular properties and spectra, methods for simulation of thermodynamical properties, methods for simulation of chemical reactions, molecular dynamics methods for chemical problems within organic and inorganic chemistry, biochemistry, atmospheric chemistry, spectroscopy. The lectures concern the theories behind the different methods and the practical application of them on chemical problems. The computer exercises help the student to apply modern computational chemistry software and complete the computational chemistry project that each student has to do in order to pass the course.

Learning outcome
Knowledge:
The student will be able to derive, analyze, and utilize the following items:
• Molecular mechanics methods,
• ab initio methods,
• density functional theory methods,
• hybrid quantum-classical methods
• simulating molecular properties and thermodynamical properties
• molecular reactions dynamic

Skills:
The student will be able to establish, evaluate and complete a theoretical investigation of a chemical problem using modern scientific computing software within chemistry.

Competence
The student will be able to evaluate a concrete computational chemistry problem and utilize the most efficient and suitable calculation method.

Literature
Frank Jensen: Introduction to Computational Chemistry, 3rd Edition, notes by the lectures and video lectures on YouTube.

Teaching and learning methods
Lectures, computer exercises and discussion sessions.

Workload
Lectures: 82 hours
Practical exercises: 39 hours
Project work: 147 hours
Preparation: 143.5 hours
Exam: 0.5 hours
Sum: 412 hours

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