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Description of Individual Course Units

Course Unit Code Course Unit Title Type Of Course D U L ECTS FIZ 4136 INTRODUCTION TO MOLECULAR MODELLING ELECTIVE 2 2 0 7

Offered By

Physics

Level of Course Unit

First Cycle Programmes (Bachelor's Degree)

Course Coordinator

PROFESSOR DOCTOR HANDE KARABIYIK

Offered to

Physics(Evening) Physics

Course Objective

Investigating the physical and chemical properties of molecules using computational methods.

Learning Outcomes of the Course Unit

1   To be able to comprehend the aim and application fields of molecular modelling 2   To be able to understand physical theories underlying molecular modelling methods 3   To be able to use related computational programmes 4   To be able to create and interpret three-dimensional figures and graphics 5   To be able to adapt interdisciplinary studies

Mode of Delivery

Face -to- Face

Prerequisites and Co-requisites

None

Recomended Optional Programme Components

None

Course Contents

Week Subject Description 1 The aim of molecular modeling and basic concepts regarding molecular structure: molecular geometry and computable quantities 2 Intermolecular forces 3 Potential Energy Surface and Z-matrix 4 Force Field Methods 5 Geometry Optimization 6 Optimization algorithms 7 Application of molecular modeling computer programmes 8 Midterm 9 Extended Hückel method 10 Introduction to electronic structure methods: Self-Consistent Field Theory 11 Basis set approximation 12 Semi-Empirical Methods 13 Ab initio methods 14 Density Functional Theory 15 Exchange-Correlation Functionals

Recomended or Required Reading

1. Molecular Modelling: Principles and Applications, Andrew Leach, Prentice Hall, 2001. 2. Introduction to Computational Chemistry, Frank Jensen, John Wiley & Sons Ltd, 2007.

Planned Learning Activities and Teaching Methods

1-Lectures 2-Using the computer programmes

Assessment Methods

SORTING NUMBER SHORT CODE LONG CODE FORMULA 1 VZ Vize 2 FN Final 3 BNS BNS VZ * 0.40 + FN * 0.60 4 BUT Bütünleme Notu 5 BBN Bütünleme Sonu Başarı Notu VZ * 0.40 + BUT * 0.60

Further Notes About Assessment Methods

None

Assessment Criteria

1. Midterm examination will be evaluated by essay type examination technique. 2. Final examination will be evaluated by essay type examination technique.

Language of Instruction

Turkish

Course Policies and Rules

It is obligated to continue to at least 70% of lessons

Contact Details for the Lecturer(s)

e-mail: hande.karabiyik@deu.edu.tr

Office Hours

It will be announced later by the instructor

Work Placement(s)

None

Workload Calculation

Activities Number Time (hours) Total Work Load (hours) Lectures 13 2 26 Tutorials 13 2 26 Web Search and Library Research 6 5 30 Preparations before/after weekly lectures 14 4 56 Preparation for midterm exam 1 10 10 Preparation for final exam 1 20 20 Midterm 1 2 2 Final 1 2 2 Participating Lectures and Field Studies 1 2 2 TOTAL WORKLOAD (hours) 174

Contribution of Learning Outcomes to Programme Outcomes

PO/LO PO.1 PO.2 PO.3 PO.4 PO.5 PO.6 PO.7 PO.8 PO.9 PO.10 PO.11 PO.12 PO.13 PO.14 LO.1 5 5 2 1 1 2 2 1 1 1 2 2 1 1 LO.2 2 5 4 1 3 2 2 1 1 1 2 2 1 1 LO.3 2 4 4 1 3 2 2 1 1 1 2 2 1 1 LO.4 2 2 4 1 3 2 2 1 1 1 2 2 1 1 LO.5 2 2 4 3 1 2 2 1 1 1 2 2 1 1