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Computational Chemistry
Provider: Faculty of Science

Activity no.: 5782-19-10-31
	Enrollment deadline: 31/08/2019

Place	Department of Chemistry
Date and time	02.09.2019, at: 08:00 - 31.01.2020, at: 16:00
Regular seats	10
Lecturers	Kurt Valentin Mikkelsen Stephan P. A. Sauer
ECTS credits	15.00

Contact person	Kurt Valentin Mikkelsen E-mail address: kmi@chem.ku.dk

Enrolment Handling/Course Organiser	Stephan P. A. Sauer E-mail address: sauer@chem.ku.dk
Written language	English
Teaching language	English
Semester/Block	Block 1 Block 2
Exam requirements	The student works during the course on an individual computational chemistry project and writes a report.
Exam form	Oral examination, 30 min. Without time for preparation
Exam details	The 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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