ECTS - Chemical Computations
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) |
|---|
| N/A |
| Course Language | English |
|---|---|
| Course Type | N/A |
| 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 | 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 |
| 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 | ||