ECTS - Chemical Computations
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) |
|---|
| N/A |
| 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 Lecturer(s) |
|
| 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;
|
| 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 | - |
Sources
| 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 | Ability to carry out advanced research activities, both individual and as a member of a team | |||||
| 2 | Ability to evaluate research topics and comment with scientific reasoning | |||||
| 3 | Ability to initiate and create new methodologies, implement them on novel research areas and topics | |||||
| 4 | Ability to produce experimental and/or analytical data in systematic manner, discuss and evaluate data to lead scintific conclusions | |||||
| 5 | Ability to apply scientific philosophy on analysis, modelling and design of engineering systems | |||||
| 6 | Ability to synthesis available knowledge on his/her domain to initiate, to carry, complete and present novel research at international level | |||||
| 7 | Contribute scientific and technological advancements on engineering domain of his/her interest area | |||||
| 8 | Contribute industrial and scientific advancements to improve the society through research 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 |
| Application | |||
| Special Course Internship | |||
| Field Work | |||
| Study Hours Out of Class | 16 | 1 | 16 |
| Presentation/Seminar Prepration | 2 | 5 | 10 |
| Project | 2 | 8 | 16 |
| Report | |||
| 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 | ||