Akademik Dersler - Tanıtım


Code - Course Title	KİM4502 - Computer-Aided Chemistry Calculations
Course Type	Area Elective Courses
Language of Instruction	Türkçe
Laboratory + Practice	2+1
ECTS	4.0
Course Instructor(s)	PROFESÖR DOKTOR EMEL ERMİŞ
Mode of Delivery	The mode of delivery of this course is Face to face.
Prerequisites	Being able to use the computer.
Courses Recomended	There is no recommended optional programme component for this course.
Required or Recommended Resources	1) Density Functional Theory,, David S. Sholl, Janice A. Steckel, Wıley, 20122)Essentials of Computational Chemistry: Theories and Models, Christopher J. Cramer, John Wiley & Sons Inc, 2nd, 20043) Density Functional Theory in Quantum Chemistry, Takao Tsuneda, Springer Japan 2014. 4) A Chemist\\\'s Guide to Density Functional Theory, Wolfram Koch, Max C. Holthausen,2nd Edition, published by Wiley, 2011.
Recommended Reading List	1) Density Functional Theory,, David S. Sholl, Janice A. Steckel, Wıley, 20122)Essentials of Computational Chemistry: Theories and Models, Christopher J. Cramer, John Wiley & Sons Inc, 2nd, 20043) Density Functional Theory in Quantum Chemistry, Takao Tsuneda, Springer Japan 2014. 4) A Chemist\\\'s Guide to Density Functional Theory, Wolfram Koch, Max C. Holthausen,2nd Edition, published by Wiley, 2011.
Assessment methods and criteria	Classical exam (1 midterm exam, 1 homework and 1 final exam)
Work Placement	Bu ders için uygun değildir.
Sustainability Development Goals

Weeks	Topics
Week - 1	Fundamental Concepts in Computational Chemistry
Week - 2	Quantum Mechanics and Theoretical calculation methods
Week - 3	Theoretical Computational Methods: Quasi-experimental and ab initio methods
Week - 4	Theoretical Computational Methods: Density Functional Theory (DFT)
Week - 5	ChemDraw Drawing Program and its Use
Week - 6	ChemDraw Drawing Program and its Use
Week - 7	Chem3D Drawing Program and its Use
Week - 8	GaussView Program and Data Preparation
Week - 9	Using the Gaussian Program
Week - 10	DFT Calculations Using the Gaussian Program
Week - 11	DFT Calculations Using the Gaussian Program
Week - 12	Calculation of Structural and Electronic Properties of Selected Molecules Using the DFT Approach and Interpretation of Results
Week - 13	Calculation of Structural and Electronic Properties of Selected Molecules Using the DFT Approach and Interpretation of Results
Week - 14	Calculation of Structural and Electronic Properties of Selected Molecules Using the DFT Approach and Interpretation of Results

Assessment Method and Passing Requirements
	Quamtity	Percentage (%)
Toplam (%)		0