Chemical Computations (MDES663) Course Detail

Course Name Course Code Season Lecture Hours Application Hours Lab Hours Credit ECTS
Chemical Computations MDES663 Elective Courses 3 0 0 3 5
Pre-requisite Course(s)
Course Language English
Course Type Elective Courses Taken From Other Departments
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
Major Area Courses X
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 Gains the ability to understand and apply knowledge in the fields of mathematics, science and basic sciences at the level of expertise.
2 Gains the ability to access wide and deep knowledge in the field of Engineering by doing scientific research with current techniques and methods, evaluate, interpret and implement the gained knowledge.
3 Being aware of the latest developments his/her field of study, defines problems, formulates and develops new and/or original ideas and methods in solutions.
4 Designs and applies theoretical, experimental, and model-based research, analyzes and interprets the results obtained at the level of expertise.
5 Gains the ability to use the applications, techniques, modern tools and equipment in his/her field of study at the level of expertise.
6 Designs, executes and finalizes an original work process independently.
7 Can work in interdisciplinary and interdisciplinary teams, lead teams, use the information of different disciplines together and develop solution approaches.
8 Pays regard to scientific, social and ethical values in all professional activities and acquires responsibility consciousness at the level of expertise.
9 Contributes to the literature by communicating the processes and results of his/her academic studies in written form or orally in national and international academic environments, communicates effectively with communities and scientific staff working in the field of specialization.
10 Gains the skill of lifelong learning at the level of expertise.
11 Communicates verbally and in written form using a foreign language at least at the European Language Portfolio B2 General Level.
12 Recognizes the social, environmental, health, safety, legal aspects of engineering applications, as well as project management and business life practices, being aware of the limitations they place on engineering applications.

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