1	Course Title:	COMPUTATIONAL CHEMISTRY
2	Course Code:	KIM4078
3	Type of Course:	Optional
4	Level of Course:	First Cycle
5	Year of Study:	4
6	Semester:	8
7	ECTS Credits Allocated:	5
8	Theoretical (hour/week):	3
9	Practice (hour/week) :	0
10	Laboratory (hour/week) :	0
11	Prerequisites:
12	Recommended optional programme components:	None
13	Language:	Turkish
14	Mode of Delivery:	Face to face
15	Course Coordinator:	Doç. Dr. YELİZ ULAŞ
16	Course Lecturers:
17	Contactinformation of the Course Coordinator:	Doç.Dr. Yeliz ULAŞ yelizulas@uludag.edu.tr 0224-2942867 Bursa Uludağ Üniversitesi Fen-Edebiyat Fakültesi Kimya Bölümü
18	Website:
19	Objective of the Course:	Understanding basic concepts in computational chemistry and their relationship with organic chemistry
20	Contribution of the Course to Professional Development	Have basic skills in computational organic chemistry Learning the difference between Experimental and Theoretical Organic chemistry To have knowledge about programs that examine macro organic molecules

21

Learning Outcomes:

1 Have basic skills in computational organic chemistry; 2 Learning the difference between Experimental and Theoretical Organic chemistry; 3 To have knowledge about programs that examine macro organic molecules;

22	Course Content:

Week	Theoretical	Practical
1	Basic concepts in computational chemistry
2	Fundamentals of quantum mechanics and molecular orbital methods
3	Hartree-Fock (HF) approaches, Ab initio method
4	Things to consider in basic calculations of molecules
5	Techniques and theoretical calculations used in structural analysis
6	Deviations in Theoretical Calculations
7	Electrostatic potential, electron and spin densities
8	Intramolecular/Intermolecular Interactions
9	Electronic Structure and Magnetic Properties
10	Reaction Mechanisms in Computational Chemistry
11	Computer programs used in 3-dimensional drawing of molecules
12	Introduction to Density Functional Theory (DFT)
13	Comparison of Experimental and Theoretical Analyzes
14	Use of DFT in Multidisciplinary Fields

23	Textbooks, References and/or Other Materials:	1) Density Functional Theory,, David S. Sholl, Janice A. Steckel, Wıley, 2012 2)Essentials of Computational Chemistry: Theories and Models, Christopher J. Cramer, John Wiley & Sons Inc, 2nd, 2004
24	Assesment

TERM LEARNING ACTIVITIES	NUMBER	PERCENT
Midterm Exam	1	40
Quiz	0	0
Homeworks, Performances	0	0
Final Exam	1	60
Total	2	100
Contribution of Term (Year) Learning Activities to Success Grade		40
Contribution of Final Exam to Success Grade		60
Total		100
Measurement and Evaluation Techniques Used in the Course	relative evaluation
Information

25

ECTS / WORK LOAD TABLE

Activites	NUMBER	TIME [Hour]	Total WorkLoad [Hour]
Theoretical	14	3	42
Practicals/Labs	0	0	0
Self Study and Preparation	0	0	0
Homeworks, Performances	0	0	0
Projects	0	0	0
Field Studies	0	0	0
Midtermexams	1	40	40
Others	0	0	0
Final Exams	1	72	72
Total WorkLoad			154
Total workload/ 30 hr			5,13
ECTS Credit of the Course			5

26	CONTRIBUTION OF LEARNING OUTCOMES TO PROGRAMME QUALIFICATIONS
PQ1 PQ2 PQ3 PQ4 PQ5 PQ6 PQ7 PQ8 PQ9 PQ10 PQ11 PQ12 PQ13 LO1 5 5 5 5 5 5 5 5 5 5 5 5 5 LO2 4 5 5 5 4 5 5 4 5 4 5 4 5 LO3 4 5 5 4 4 5 4 4 4 4 5 5 5

LO: Learning Objectives

PQ: Program Qualifications

Contribution Level:

1 Very Low

2 Low

3 Medium

4 High

5 Very High