| 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 | ||