PAÜ .:. Eğitim Öğretim Bilgi Sistemi

COURSE INFORMATION

Course Code	Course Title	L+P Hour	Semester	ECTS
KMU 517	COMPUTATIONAL CHEMISTRY-I	3 + 0	1st Semester	7,5

COURSE DESCRIPTION

Course Level	Master's Degree
Course Type	Elective
Course Objective	An Outline of What Computational Chemistry is All About: What you can do with computational chemistry, The tools of computational chemistry, Putting it all together, The philosophy of computational chemistry
Course Content	An Outline of What Computational Chemistry is All About: What you can do with computational chemistry, The tools of computational chemistry, Putting it all together, The philosophy of computational chemistry; The Concept of the Potential Energy Surface: Stationary points, The Born–Oppenheimer approximation, Geometry optimization, Stationary points and normal-mode vibrations, Symmetry; Molecular Mechanics: The basic principles of MM, Examples of the use of MM, Geometries calculated by MM, Frequencies calculated by MM, Strengths and weaknesses of MM; Introduction to Quantum Mechanics in Computational Chemistry: The development of quantum mechanics (The Schrödinger equation), The application of the Schrödinger equation to chemistry by Hückel, The Extended Hückel Method.
Prerequisites	No the prerequisite of lesson.
Corequisite	No the corequisite of lesson.

COURSE LEARNING OUTCOMES

COURSE'S CONTRIBUTION TO PROGRAM

ECTS ALLOCATED BASED ON STUDENT WORKLOAD BY THE COURSE DESCRIPTION

Activities	Quantity	Duration (Hour)	Total Work Load (Hour)
Course Duration (14 weeks/theoric+practical)	14	3	42
Hours for off-the-classroom study (Pre-study, practice)	14	9	126
Mid-terms	1	12	12
Final examination	1	15	15
Total Work Load ECTS Credit of the Course			195 7,5

COURSE DETAILS

Select Year

	Course Term	No	Instructors
Details	2024-2025 Spring	1	TUFAN TOPAL

Course Details

Course Code	Course Title	L+P Hour	Course Code	Language Of Instruction	Course Semester	Mode of Delivery
KMU 517	COMPUTATIONAL CHEMISTRY-I	3 + 0	1	Turkish	2024-2025 Spring	Face to Face

Course Coordinator	E-Mail	Phone Number	Course Location	Attendance
Assoc. Prof. Dr. TUFAN TOPAL	ttopal@pau.edu.tr		MUH A0374	%70

Goals		An Outline of What Computational Chemistry is All About: What you can do with computational chemistry, The tools of computational chemistry, Putting it all together, The philosophy of computational chemistry
Content		An Outline of What Computational Chemistry is All About: What you can do with computational chemistry, The tools of computational chemistry, Putting it all together, The philosophy of computational chemistry; The Concept of the Potential Energy Surface: Stationary points, The Born–Oppenheimer approximation, Geometry optimization, Stationary points and normal-mode vibrations, Symmetry; Molecular Mechanics: The basic principles of MM, Examples of the use of MM, Geometries calculated by MM, Frequencies calculated by MM, Strengths and weaknesses of MM; Introduction to Quantum Mechanics in Computational Chemistry: The development of quantum mechanics (The Schrödinger equation), The application of the Schrödinger equation to chemistry by Hückel, The Extended Hückel Method.

Topics

Weeks	Topics
1	Introduction
2	Introduction to Computational Chemistry
3	Quantum Mechanics in Computational Chemistry (Schrödinger equation)
4	Computational Chemistry tools and programs
5	Computational Chemistry application areas
6	Fixed points, Born-Oppenheimer approximation and Hückel Method
7	Midterm Exam
8	Geometry optimization with Computational Chemistry
9	Frequency calculations with Computational Chemistry
10	NMR calculations with Computational Chemistry
11	UV-Vis calculations with Computational Chemistry
12	Surface Analysis calculations with Computational Chemistry
13	Electronic energy calculations with Computational Chemistry
14	Final

Materials

Materials are not specified.

Resources

Course Assessment

Assesment Methods	Percentage (%)	Assesment Methods Title
Final Exam	50	Final Exam
Midterm Exam	50	Midterm Exam

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

Prospective Student