Chemical Computations (MDES663) Course Detail

Course Name Course Code Season Lecture Hours Application Hours Lab Hours Credit ECTS
Chemical Computations MDES663 3 0 0 3 5
Pre-requisite Course(s)
Course Language English
Course Type N/A
Course Level Ph.D.
Mode of Delivery Face To Face
Learning and Teaching Strategies Lecture.
Course Coordinator
Course Lecturer(s)
Course Assistants
Course Objectives The major objective is to provide an introduction to some of the techniques used in computational chemistry and molecular modeling, and to illustrate how these techniques can be used to study chemical, physical and biological phenomena.
Course Learning Outcomes The students who succeeded in this course;
  • • Gain a competitive foundation in computational chemistry and molecular modeling • Demonstrate the applicability of computational chemistry and molecular modeling techniques to practical problems • Formulate the theory of chemical computation • Compare the different methods in computational chemistry • Apply appropriate modeling method for the particular problem • Calculate the ground state and excited state energies of a chemical system. • Calculate the different chemical and physical properties of the systems being studied • Interpret the theoretical results appropriately.
Course Content Coordinate systems; definition of theory, computation and modeling; units used in computational chemistry; potential energy surfaces; theoretical structures; mathematical concepts; hardware and software; foundations of molecular orbital theory; semiempirical implementations; density functional theory; ab initio implementations, thermodynamic proper

Weekly Subjects and Releated Preparation Studies

Week Subjects Preparation
1 Introduction Chapter 1
2 Useful Concepts in Computational Chemistry Chapter 1-3
3 Useful Concepts in Computational Chemistry Chapter 1-3
4 Useful Concepts in Computational Chemistry Chapter 1-3
5 Foundations of Molecular Orbital Theory Chapter 4
6 Foundations of Molecular Orbital Theory Chapter 4
7 Midterm -
8 Molecular Mechanics Chapter 5
9 Molecular Mechanics Chapter 5
10 Semiempirical Implementations Chapter 5
11 Density Functional Theory Implementations Chapter 8
12 Density Functional Theory Implementations Chapter 8
13 Density Functional Theory Implementations Chapter 8
14 Ab initio Implementations Chapter 6
15 Ab initio Implementations Chapter 6
16 Final exam -


Course Book 1. C.J. Cramer, Essentials of Computational Chemistry, John Wiley & Sons (2004)

Evaluation System

Requirements Number Percentage of Grade
Attendance/Participation - -
Laboratory - -
Application - -
Field Work - -
Special Course Internship - -
Quizzes/Studio Critics - -
Homework Assignments 5 20
Presentation 2 10
Project 2 20
Report - -
Seminar - -
Midterms Exams/Midterms Jury 1 20
Final Exam/Final Jury 1 30
Toplam 11 100
Percentage of Semester Work 70
Percentage of Final Work 30
Total 100

Course Category

Core Courses X
Major Area Courses
Supportive Courses
Media and Managment Skills Courses
Transferable Skill Courses

The Relation Between Course Learning Competencies and Program Qualifications

# Program Qualifications / Competencies Level of Contribution
1 2 3 4 5
1 Ability to carry out advanced research activities, both individual and as a member of a team X
2 Ability to evaluate research topics and comment with scientific reasoning X
3 Ability to initiate and create new methodologies, implement them on novel research areas and topics X
4 Ability to produce experimental and/or analytical data in systematic manner, discuss and evaluate data to lead scintific conclusions X
5 Ability to apply scientific philosophy on analysis, modelling and design of engineering systems X
6 Ability to synthesis available knowledge on his/her domain to initiate, to carry, complete and present novel research at international level X
7 Contribute scientific and technological advancements on engineering domain of his/her interest area X
8 Contribute industrial and scientific advancements to improve the society through research activities X

ECTS/Workload Table

Activities Number Duration (Hours) Total Workload
Course Hours (Including Exam Week: 16 x Total Hours) 16 2 32
Laboratory 16 2 32
Special Course Internship
Field Work
Study Hours Out of Class 16 1 16
Presentation/Seminar Prepration 2 5 10
Project 2 8 16
Homework Assignments 5 2 10
Quizzes/Studio Critics
Prepration of Midterm Exams/Midterm Jury 1 8 8
Prepration of Final Exams/Final Jury 1 10 10
Total Workload 134