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COURSE INFORMATION
Course CodeCourse TitleL+P HourSemesterECTS
IKO 651CHEMICAL CALCULATION AND MOLECULAR MODELLING3 + 02nd Semester10

COURSE DESCRIPTION
Course Level Doctorate Degree
Course Type Elective
Course Objective Students are expected to learn basic concepts of molecular modeling and simulations with recent applications and methodology in the field.
Course Content A review of density functional theory. Type of Calculations. Computational Models: Molecular Mechanics, Semi Empirical, Ab Initio, Density Functional Theory. Basis Sets. Molecular design on computers (3D). Molecular energies and structures. Determination of the structural parameters; bond distances, bond angles, intermolecular forces. Energies and structures of transition sates. Bond and reaction energies. Molecular orbitals. Multipole moments. Atomic charges and electrostatic potential. Vibrational frequencies. NMR properties. Reaction pathways. Molecular modeling techniques and softwares. Solid, liquid and gas phase simulations. Accuracy Comparison.
Prerequisites No the prerequisite of lesson.
Corequisite No the corequisite of lesson.
Mode of Delivery Face to Face

COURSE LEARNING OUTCOMES
2Gain knowledge of basic reserach and developments in chemistry, current applications of computational chemistry.
1Master and PhD level students understand fundementals of molecular modeling, simulations and teoretical calculations performed on computers.
3Perform calculations for chemical substances.
4Apply basic knowledge to chemistry problems.
5Analyse fundamental knowledge.
6Improve skils to relate different topics.

COURSE'S CONTRIBUTION TO PROGRAM
PO 01PO 02PO 03PO 04PO 05PO 06PO 07PO 08PO 09PO 10PO 11PO 12PO 13PO 14PO 15
LO 001               
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Sub Total               
Contribution000000000000000

ECTS ALLOCATED BASED ON STUDENT WORKLOAD BY THE COURSE DESCRIPTION
ActivitiesQuantityDuration (Hour)Total Work Load (Hour)
Course Duration (14 weeks/theoric+practical)14342
Hours for off-the-classroom study (Pre-study, practice)4728
Assignments440160
Mid-terms11515
Final examination11515
Total Work Load

ECTS Credit of the Course






260

10
COURSE DETAILS
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L+P: Lecture and Practice
PQ: Program Learning Outcomes
LO: Course Learning Outcomes