| Course Unit Code | Course Unit Title | Type of Course Unit | Year of Study | Semester | Number of ECTS Credits | | KTY121 | Computational Chemistry | Elective | 1 | 1 | 6 |
|
| Level of Course Unit |
| Second Cycle |
| Objectives of the Course |
| This course focuses on learning the principles of computational chemistry and computer-aided molecular design. It includes models of molecular mechanics and quantum mechanics. Students will learn a variety of techniques commonly used in geometry optimization, conformational analysis, and estimation of molecular and spectroscopic properties. Students will learn normal mode analysis of vibrational motions. In addition, students will be familiar with different software programs such as GaussView for building a general model and Gaussian for quantum chemical calculations. |
| Name of Lecturer(s) |
| Dr. Öğr. Üyesi Yahya Yasin YILMAZ |
| Learning Outcomes |
| 1 | Can use electronic structure modeling methods to solve a chemistry problem.
3D draw and visualize biomolecules on the computer.
Can construct and model the mechanism of a reaction.
Can read and analyze a scientific publication in computational chemistry.
Can construct and present a simple project with computational chemistry methods. |
|
| Mode of Delivery |
| Normal Education |
| Prerequisites and co-requisities |
| none |
| Recommended Optional Programme Components |
| none |
| Course Contents |
| Solution of Schrödinger equation Harmonic and Anharmonic Oscillator LCAO- Molecular orbital theory Hückel and extended Hückel method Semi-experimental and ab initio methods Applications of computational mincing |
| Weekly Detailed Course Contents |
|
| 1 | What is computational chemistry? | | | | 2 | potential energy surface | | | | 3 | geometry optimization | | | | 4 | molecular mechanics | | | | 5 | Examples of calculations with molecular mechanics | | | | 6 | Introduction to quantum mechanics | | | | 7 | Schrodinger equation | | | | 8 | Midterm | | | | 9 | Application of the Schrodinger equation to chemistry | | | | 10 | Semi-experimental methods | | | | 11 | Ab initio calculations: Geometry, IR, Raman and electronic spectra | | | | 12 | To learn to use GaussView and Gaussian programs | | | | 13 | Applications to real chemical problems | | | | 14 | Applications to real chemical problems | | | | 15 | Final Exam | | |
|
| Recommended or Required Reading |
| [1] A. Hinchliffe, 'Modelling Molecular structures', John Wiley & Sons, U.S.A., 1996. [2] G.H. Grant, W.G. Richards, 'Computational Chemistry', Oxford, U.S.A. 1996. [3] W.J. Hehre, L. Radom, P.v.R. Schleyer, J.A. Pople, ' Ab Initio Molecular Orbital Theory', John Wiley & Sons, U.S.A. 1986. [4] Prof. Dr. Fevzi Köksal, Rahmi Köseoğlu, ''Kuantum Kimyası'', Nobel, Ankara, 2012. [5] Prof. Dr. Mustafa Cebe, '' Kuantum Kimyası'', Dora, Bursa, 2011 |
| Planned Learning Activities and Teaching Methods |
|
| Assessment Methods and Criteria | |
| Midterm Examination | 1 | 100 | | SUM | 100 | |
| Final Examination | 1 | 100 | | SUM | 100 | | Term (or Year) Learning Activities | 40 | | End Of Term (or Year) Learning Activities | 60 | | SUM | 100 |
| | Language of Instruction | | | Work Placement(s) | | none |
|
| Workload Calculation |
|
| Midterm Examination | 1 | 2 | 2 |
| Final Examination | 1 | 2 | 2 |
| Attending Lectures | 14 | 3 | 42 |
| Problem Solving | 14 | 1 | 14 |
| Discussion | 14 | 1 | 14 |
| Team/Group Work | 14 | 1 | 14 |
| Brain Storming | 14 | 1 | 14 |
| Project Preparation | 7 | 3 | 21 |
| Project Presentation | 2 | 2 | 4 |
| Criticising Paper | 10 | 1 | 10 |
| Self Study | 14 | 1 | 14 |
| Individual Study for Mid term Examination | 1 | 6 | 6 |
| Individual Study for Final Examination | 1 | 10 | 10 |
|
| Contribution of Learning Outcomes to Programme Outcomes |
|
| * Contribution Level : 1 Very low 2 Low 3 Medium 4 High 5 Very High |
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