GAZI UNIVERSITY INFORMATION PACKAGE - 2019 ACADEMIC YEAR

COURSE DESCRIPTION
INTRODUCTION TO COMPUTATIONAL CHEMISTRY/KİM-478
Course Title: INTRODUCTION TO COMPUTATIONAL CHEMISTRY
Credits 2 ECTS 3
Course Semester 8 Type of The Course Elective
COURSE INFORMATION
 -- (CATALOG CONTENT)
 -- (TEXTBOOK)
 -- (SUPPLEMENTARY TEXTBOOK)
 -- (PREREQUISITES AND CO-REQUISITES)
 -- LANGUAGE OF INSTRUCTION
  Turkish
 -- COURSE OBJECTIVES
 -- COURSE LEARNING OUTCOMES
To learn the concepts of computational chemistry. To learn the benefits of scientific perspective and evaluation method.
To have knowledge about basic computational chemistry subjects
Discussing sociological perspectives with a critical perspective; to identify information and application deficiencies.
To gain the skills of lifelong learning and to use his / her knowledge in his / her daily life with social responsibility awareness.
To connect with other sciences related to social questions/problems; learn the similarity-difference of knowledge with the other nearby sciences.
To have knowledge about methods of accessing written-visual information-data sources and evaluating it in terms of theoretical analysis-application
To be able to share ideas and solutions for the problems in written and oral form by supporting them with quantitative and qualitative data
To be able to follow the information in the field of polymer chemistry by using a foreign language and communicate with colleagues.
To be able to use information and communication technologies together with the computer software required by the field.
To keep the knowledge-experience of computational chemistry alive/to share this knowledge with others and to carry the education to an advanced level
 -- MODE OF DELIVERY
  This course will only face-to-face training.
 --WEEKLY SCHEDULE
1. Week  Newtonian mechanics versus quantum mechanics; current methods in computational chemistry.
2. Week  Computer environment design in computational chemistry
3. Week  Current computational chemistry software
4. Week  Scope of the 1998 and 2013 Nobel Prize in Chemistry
5. Week  Solution approaches to Schrödinger equation
6. Week  Electron spin
7. Week  Hartree and Hartree - Fock method, Electron correlation
8. Week  Basis sets, Midterm
9. Week  Potential energy surfaces, spin surfaces, chemical bonding from the point of view of electronic structure theory.
10. Week  Potential energy surfaces, spin surfaces, chemical bonding from the point of view of electronic structure theory.
11. Week  Application - Structural properties (Geometry optimization and frequency calculations)
12. Week  Application - Structural properties (Conformational analysis)
13. Week  Application - Energy, Load and Spin analysis
14. Week  Application - Electronic structure, Molecular orbital analysis
15. Week  
16. Week  
 -- TEACHING and LEARNING METHODS
 -- ASSESSMENT CRITERIA
 
Quantity
Total Weighting (%)
 Midterm Exams
1
20
 Assignment
3
15
 Application
0
0
 Projects
1
15
 Practice
0
0
 Quiz
2
10
 Percent of In-term Studies  
60
 Percentage of Final Exam to Total Score  
40
 -- WORKLOAD
 Activity  Total Number of Weeks  Duration (weekly hour)  Total Period Work Load
 Weekly Theoretical Course Hours
14
2
28
 Weekly Tutorial Hours
0
 Reading Tasks
0
 Searching in Internet and Library
0
 Material Design and Implementation
0
 Report Preparing
3
1
3
 Preparing a Presentation
0
 Presentation
1
3
3
 Midterm Exam and Preperation for Midterm Exam
2
5
10
 Final Exam and Preperation for Final Exam
2
5
10
 Other (should be emphasized)
10
2
20
 TOTAL WORKLOAD: 
74
 TOTAL WORKLOAD / 25: 
2.96
 Course Credit (ECTS): 
3
 -- COURSE'S CONTRIBUTION TO PROGRAM
NO
 PROGRAM LEARNING OUTCOMES
1
2
3
4
5
1To be able to gain the basic concepts in chemistry theory and applications and to make necessary connectionsX
2To be able to use the approaches and knowledge of different disciplines in chemistry in basic and applied fields.X
3Identifying problems related to chemistry, making hypothesis about problem solving by synthesis and problem solving by using various observational and experimental methods.X
4To be able to follow and use the chemistry literature and to transfer the acquired knowledge and skills orally or in writing.X
5To gain the ability to work actively in projects and activities aimed at professional development in both individual and multidisciplinary groups and to take responsibility in situations that may arise in this process.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
12To be able to use information and communication technologies together with computer software required by the fieldX
13To keep its knowledge and experience in chemistry constantly alive; to enrich this knowledge by sharing with others; to carry the education to an advanced level of education.X
 -- NAME OF LECTURER(S)
   (Assoc.Prof.Yavuz DEDE , Prof. Dr. Tuncer ÇAYKARA)
 -- WEB SITE(S) OF LECTURER(S)
   (http://w3.gazi.edu.tr/~dede/ydd.htm)
 -- EMAIL(S) OF LECTURER(S)
   (dede@gazi.edu.tr , caykara@gazi.edu.tr)