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 Natural & Applied Sciences Master's Degree
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 expand and get in-depth information with scientific researches in the field of mechanical engineering, evaluate information, review and implement.
2 Have comprehensive knowledge about current techniques and methods and their limitations in Mechanical engineering.
3 To complete and apply knowledge by using scientific methods using uncertain, limited or incomplete data; use information from different disciplines.
4 Being aware of the new and developing practices of Mechanical Engineering and being able to examine and learn when needed.
5 Ability to define and formulate problems related to Mechanical Engineering and develop methods for solving and apply innovative methods in solutions.
6 Ability to develop new and/or original ideas and methods; design complex systems or processes and develop innovative/alternative solutions in the designs.
7 Ability to design and apply theoretical, experimental and modeling based researches; analyze and solve complex problems encountered in this process.
8 Work effectively in disciplinary and multi-disciplinary teams, lead leadership in such teams and develop solution approaches in complex situations; work independently and take responsibility.
9 To establish oral and written communication by using a foreign language at least at the level of European Language Portfolio B2 General Level.
10 Ability to convey the process and results of their studies systematically and clearly in written and oral form in national and international environments.
11 To know the social, environmental, health, security, law dimensions, project management and business life applications of engineering applications and to be aware of the constraints of their engineering applications.
12 Ability to observe social, scientific and ethical values in the stages of data collection, interpretation and announcement and in all professional activities.

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