Course Name | Code | Semester | T+U Hours | Credit | ECTS |
---|---|---|---|---|---|
Molecular Modelling | FIZ 608 | 0 | 3 + 0 | 3 | 6 |
Precondition Courses | Quantum mechanics and atomic and molecular physics must have taken. |
Recommended Optional Courses | |
Course Language | Turkish |
Course Level | Doctorate Degree |
Course Type | Optional |
Course Coordinator | Prof.Dr. DAVUT AVCI |
Course Lecturers | Doç.Dr. ÖMER TAMER, |
Course Assistants | Research assistants of atomic and molecular physics |
Course Category | |
Course Objective | To provide some fundamental subjects for graduate students who will make theoretical and experimental studies in atomic and molecular physics field. |
Course Content | General information about molecules, The basic concepts in moleculer modeling, Molecular Mechanics Methods, Restricted and unrestricted Hartree-Fock method, Basis sets, Classification of basis sets, The optimization of molecular geometric structure, Application, Electron correlation methods, Density functional theory (DFT), QM/MM hybrid models, Application. |
# | Course Learning Outcomes | Teaching Methods | Assessment Methods |
---|---|---|---|
1 | Defines the molecule and general properties of molecules. | Lecture, Question-Answer, Discussion, Demonstration, Problem Solving, | Testing, Homework, Performance Task, |
2 | Obtains the ability to compare experimental results with theoritical results. | Lecture, Question-Answer, Discussion, Demonstration, Problem Solving, | Testing, Homework, Performance Task, |
3 | Knows how to apply theoritical information to works in todays conditions. | Lecture, Question-Answer, Discussion, Drilland Practice, Demonstration, Problem Solving, | Testing, Homework, Performance Task, |
4 | Describes the density functional theory. | Lecture, Question-Answer, Discussion, Demonstration, Problem Solving, | Testing, Homework, Performance Task, |
5 | Describes the method of HF. | Lecture, Question-Answer, Discussion, Problem Solving, | Testing, Homework, Performance Task, |
6 | Knows the hybrid models and applies to some problems. | Lecture, Question-Answer, Discussion, Drilland Practice, Problem Solving, | Testing, Homework, Performance Task, |
Week | Course Topics | Preliminary Preparation |
---|---|---|
1 | General information about molecules | [1] pp. 1-5 |
2 | The basic concepts in moleculer modeling | [2] pp. 3-11 |
3 | Molecular Mechanics Methods | [1] pp. 6-52 |
4 | Restricted and unrestricted Hartree-Fock method | [3] pp. 276-285 |
5 | Basis sets | [3] pp. 285-290 |
6 | Classification of basis sets | [2] pp. 97-110 |
7 | The optimization of molecular geometric structure | [2] pp. 39-59 |
8 | Application | [2] pp. 49-59 |
9 | MIDTERM EXAM | |
10 | Electron correlation methods | [3] pp. 291-301 |
11 | Density functional theory (DFT) | [3] pp. 301-304 |
12 | Density functional theory (DFT) | [2] pp. 177-194 |
13 | QM/MM hybrid models | [1] pp. 177-194 |
14 | Application | [3] pp. 316-319 |
Resources | |
---|---|
Course Notes | [1] F. JENSEN, Introduction to Computational Chemistry, John Wiley & Sons, 1999.<br>[2] J.B. Foresman, A. Frisch, Exploring Chemistry with Electronic Structure Methods, Gaussian Inc., Pittsburgh PA 1996.<br>[3] P.W. ATKINS,R.S. FRIEDMAN, Molecular Quantum Mechanics, Oxford University Press Inc., 1997. |
Course Resources | [4] C. J. CRAMER, Essentials of Computational Chemistry: Theories and Models, John Wiley & Sons, 2004. [5] I.R. LEVINE, Quantum Chemistry, Prentice-Hall, 1991. [6] I. PRIGOGINE, S. A. RICE, dvances in Chemical Physics, John Wiley & Sons, 1996. |
Order | Program Outcomes | Level of Contribution | |||||
---|---|---|---|---|---|---|---|
1 | 2 | 3 | 4 | 5 | |||
1 | Using the knowledge of graduate and postgraduate education in postgraduate level. | X | |||||
2 | To be able to make literature search, presentation, experimental setup preparation, application and explication of results. | X | |||||
3 | To be able to join interdisciplinary and multidisciplinary team works. | X | |||||
4 | Sharing their concepts in seminar, symposium, conference etc. by using the skills of self-study. | ||||||
5 | To be able to prepare a scientific publication with the knowledges obtained from graduate and postgraduate studies. | ||||||
6 | Design and apply theoretical, experimental and model-based research; the ability to analyze and resolve complex problems that arise during this |
Evaluation System | |
---|---|
Semester Studies | Contribution Rate |
1. Ara Sınav | 60 |
1. Kısa Sınav | 5 |
2. Kısa Sınav | 5 |
1. Ödev | 30 |
Total | 100 |
1. Yıl İçinin Başarıya | 50 |
1. Final | 50 |
Total | 100 |
ECTS - Workload Activity | Quantity | Time (Hours) | Total Workload (Hours) |
---|---|---|---|
Course Duration (Including the exam week: 16x Total course hours) | 16 | 3 | 48 |
Hours for off-the-classroom study (Pre-study, practice) | 16 | 3 | 48 |
Mid-terms | 1 | 12 | 12 |
Quiz | 2 | 3 | 6 |
Assignment | 1 | 8 | 8 |
Final examination | 1 | 20 | 20 |
Total Workload | 142 | ||
Total Workload / 25 (Hours) | 5.68 | ||
dersAKTSKredisi | 6 |