Course Information

Course Name	Turkish	İleri Moleküler Modelleme
	English	Advanced Molecular Modelling
Course Code	HBM 526E	Credit	Lecture (hour/week)	Recitation (hour/week)	Laboratory (hour/week)
Semester	2	3	3	-	-
Course Language		English
Course Coordinator		Fethiye Aylin Sungur
Course Objectives		1. To introduce frequently used Molecular Modelling methods. 2. To teach the application areas of the molecular modeling methods. 3. To gain the skills required for the applications. 4. To give the basic information required to interpret the computational results. 5. To teach how to compare the computational results with experimetal data.
Course Description		Molecular Modelling. Force Fields and Minimization Methods. Many Electron Wave Formalism. Basis Sets, Geometry Optimization. Calculating Vibrational Frequencies. Transition States Modelling. Density Functional Theory (DFT). Conceptual DFT. DFT Applications In Complex Systems. Solvent Effect. Hybrid Methods. Charges Derived From Electrostatic Potentials. Natural Bond Orbital Analysis. Post HF Methods. Applications In Complex Systems.
Course Outcomes		1. Be able to understand the Molecular Mechanics methods and their application areas 2. Be able to perform geometry optimization and transition state modelling 3. Be able to understand Density Functional Theory and its application areas 4. Be able to gain knowledge about Conceptual DFT 5. Be able to calculate the solvent effect on the reaction mechanism 6. Be able to understand Hybrid method and its application areas 7. Be able to select and apply the appropriate method for the solution of a chemical problem 8. Be able to compare and interpret the computational results with the experimental data.
Pre-requisite(s)
Required Facilities
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Textbook		1) Christopher J. Cramer, (2004) “Essentials Of Computational Chemistry: Theories And Models”, Wiley,
Other References		2) Errol G. Lewars, (2003 )“Computational Chemistry: Introduction To The Theory And Applications Of Molecular And Quantum Mechanics”, Plenum Us. 3) Andrew Leach,(2001) “Molecular Modelling: Principles And Applications” Prentice Hall. 4) Paul Geerlings, Frank De Proft, Wilfried Lnagenaeker, (2001) “Density Functional Theory”, Vub Brussels University Press. 5) Jack Simmons, (2003) “An Introduction To Theoretical Chemistry”, Cambridge University Press

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