GAZI UNIVERSITY INFORMATION PACKAGE - 2019 ACADEMIC YEAR

COURSE DESCRIPTION
MOLECULAR MODELING WITH COMPUTER/KİM-363
Course Title: MOLECULAR MODELING WITH COMPUTER
Credits 2 ECTS 3
Semester 5 Compulsory/Elective Elective
COURSE INFO
 -- LANGUAGE OF INSTRUCTION
  Turkish
 -- NAME OF LECTURER(S)
  Prof. Dr. Nurcan KARACAN
 -- WEB SITE(S) OF LECTURER(S)
  http://websitem.gazi.edu.tr/site/nkaracan/contact
 -- EMAIL(S) OF LECTURER(S)
  nkaracan@gazi.edu.tr
 -- LEARNING OUTCOMES OF THE COURSE UNIT
To learn how to use Gaussian 03 software and its applications with various computational methods








 -- MODE OF DELIVERY
  The mode of delivery of this course is Face to face
 -- PREREQUISITES AND CO-REQUISITES
  There is no prerequisite or co-requisite for this course.
 -- RECOMMENDED OPTIONAL PROGRAMME COMPONENTS
  There is no recommended optional programme component for this course.
 --COURSE CONTENT
1. Week  Introduction to Molecular Modelling
2. Week  Molecule Building
3. Week  Single Point Energy Calculation
4. Week  Geometry Optimization
5. Week  Conformation analysis
6. Week  Potential energy surface diagrams (PES)
7. Week  Midterm exam
8. Week  Molecular Orbitals and Orbital Energies
9. Week  NMR magnetic shielding values
10. Week  UV Electronic Transitions
11. Week  Thermochemistry (atomization energy, electron affinity, ionisation potential..)
12. Week  Chemical Reactions
13. Week  Reactivity
14. Week  Frequency Calculations
15. Week  
16. Week  
 -- RECOMMENDED OR REQUIRED READING
  J. Foresman & A. Frisch Exploring Chemistry with Electronic-Structure Methods, 2nd Edn. (2003)., Gaussian Inc., Pittsburg PA.
 -- PLANNED LEARNING ACTIVITIES AND TEACHING METHODS
  Lecture, Question & Answer, Demonstration, Drill - Practise
 -- WORK PLACEMENT(S)
  none
 -- ASSESSMENT METHODS AND CRITERIA
 
Quantity
Percentage
 Mid-terms
1
40
 Assignment
0
0
 Exercises
0
0
 Projects
0
0
 Practice
0
0
 Quiz
0
0
 Contribution of In-term Studies to Overall Grade  
40
 Contribution of Final Examination to Overall Grade  
60
 -- WORKLOAD
 Efficiency  Total Week Count  Weekly Duration (in hour)  Total Workload in Semester
 Theoretical Study Hours of Course Per Week
14
2
28
 Practising Hours of Course Per Week
0
 Reading
10
1
10
 Searching in Internet and Library
14
1
14
 Designing and Applying Materials
0
 Preparing Reports
0
 Preparing Presentation
0
 Presentation
0
 Mid-Term and Studying for Mid-Term
1
10
10
 Final and Studying for Final
1
10
10
 Other
0
 TOTAL WORKLOAD: 
72
 TOTAL WORKLOAD / 25: 
2.88
 ECTS: 
3
 -- COURSE'S CONTRIBUTION TO PROGRAM
NO
PROGRAM LEARNING OUTCOMES
1
2
3
4
5
1To learn with which terms the Science of Chemistry produces knowledgeX
2To learn the benefits of the scientific perspective and method of evaluation.X
3To have knowledge on the basic subjects of chemistryX
4To be able to discuss the sociological perspectives critically and to find out the deficiencies in the the knowledge and the practice.
5To be able to use the knowledge of the field in the daily and Professional life with a sense of social responsibility by gaining life-long learning abilities.X
6To be able to establish links with the other disciplines about social problems and concerns and to learn the differences and similarities of the knowledge between this discipline and related disciplines.X
7To have a certain knowledge on the methods of reaching to written and visual data sources, and to be able to assess this data in terms of theoratical analysis and practise.X
8To be able to share ideas and solutions on problems both verbally and in written by providing quantitative and qualitative data.X
9To be able to follow the knowledge and information on Chemistry science and communicate with collagues by using a foreign language.X
10To be able to use the computer softwares alongwith other informatic and communicative Technologies on a required level by the field.X
1111-To be able to maintain the knowledge and the experiences on Chemistry alive, to be able to develop one’s self by exchanging and sharing these experiences with others andX