Ders Adı | Kodu | Yarıyıl | T+U Saat | Kredi | AKTS |
---|---|---|---|---|---|
Molecular Modellıng | FIZ 608 | 0 | 3 + 0 | 3 | 6 |
Ön Koşul Dersleri | Quantum mechanics and atomic and molecular physics must have taken. |
Önerilen Seçmeli Dersler | |
Dersin Dili | Türkçe |
Dersin Seviyesi | Doktora |
Dersin Türü | Seçmeli |
Dersin Koordinatörü | Doç.Dr. ÖMER TAMER |
Dersi Verenler | Doç.Dr. ÖMER TAMER, |
Dersin Yardımcıları | Research assistants of atomic and molecular physics |
Dersin Kategorisi | Diğer |
Dersin Amacı | To provide some fundamental subjects for graduate students who will make theoretical and experimental studies in atomic and molecular physics field. |
Dersin İçeriği | 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. |
# | Ders Öğrenme Çıktıları | Öğretim Yöntemleri | Ölçme Yöntemleri |
---|---|---|---|
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, |
Hafta | Ders Konuları | Ön Hazırlık |
---|---|---|
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 |
Kaynaklar | |
---|---|
Ders Notu | [1] F. JENSEN, Introduction to Computational Chemistry, John Wiley & Sons, 1999. [2] J.B. Foresman, A. Frisch, Exploring Chemistry with Electronic Structure Methods, Gaussian Inc., Pittsburgh PA 1996. [3] P.W. ATKINS,R.S. FRIEDMAN, Molecular Quantum Mechanics, Oxford University Press Inc., 1997. |
Ders Kaynakları | [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. |
Sıra | Program Çıktıları | Katkı Düzeyi | |||||
---|---|---|---|---|---|---|---|
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 |
Değerlendirme Sistemi | |
---|---|
Yarıyıl Çalışmaları | Katkı Oranı |
1. Ara Sınav | 60 |
1. Kısa Sınav | 5 |
2. Kısa Sınav | 5 |
1. Ödev | 30 |
Toplam | 100 |
1. Yıl İçinin Başarıya | 50 |
1. Final | 50 |
Toplam | 100 |
AKTS - İş Yükü Etkinlik | Sayı | Süre (Saat) | Toplam İş Yükü (Saat) |
---|---|---|---|
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 |
Toplam İş Yükü | 142 | ||
Toplam İş Yükü / 25 (Saat) | 5,68 | ||
Dersin AKTS Kredisi | 6 |