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Week
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Topics
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Study Metarials
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1
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Computational chemistry definition
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R1-Chapter-1
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2
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Molecular mechanical methods
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R1-Chapter-3
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3
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Semi-emprical methods
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R1-Chapter-6
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4
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Hartree-Fock method
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R1-Chapter-7
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5
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Density functional theory (dft)
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R1-Chapter-5
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6
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Base functions
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R1-Chapter-4
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7
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Basis sets
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R1-Chapter-4
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8
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Geometric optimization
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R1-Chapter-4
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9
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Molecular elektrostatic potential energy surface (MEP)
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R1-Chapter-2
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10
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Application of Gaussian program to molecular structures
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R1-Chapter-8
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11
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Geometric optimization calculation with Gaussian program
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R1-Chapter-8
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12
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Prediction of the molecular elektrostatic potential energy surface by using the Gaussian program
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R1-Chapter-8
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13
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Investigation of spectroscopic properties of structures by using Gaussian program
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R2-Chapter-9
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14
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Determination of the chemical parameters of molecular structures by using the Gaussian program
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R1-Chapter-9
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Prerequisites
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-
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Language of Instruction
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Turkish
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Responsible
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Prof. Dr. Celal Tuğrul ZEYREK
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Instructors
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1-)Profesör Dr. Celal Tuğrul Zeyrek
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Assistants
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-
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Resources
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R1. Lewars, E. (2004). Computational Chemistry, Kluwer Academic Publishers, London.
R2. Yang Leng, (2008). Materials Characterization, John Wiley&Sons.
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Supplementary Book
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-
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Goals
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To teach how to calculate some parameters of molecular structures theoretically with the help of computer program.
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Content
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To learn the computer program used to examine the theoretical properties of molecular structures, to determine the best method for each molecular structure, to interpret the experimental and theoretical parameters in the best way.
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Program Learning Outcomes |
Level of Contribution |
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1
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To be able to use undergraduate information efficiently at the graduate level.
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2
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|
2
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To be able to search the literature related to the field of study.
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3
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|
3
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To have the ability to read, understand and interpret the sources in the literature.
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-
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4
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To be able to apply the knowledge of physics to the problems encountered in studies related to the field.
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2
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5
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To be able to use experimental systems related to the study area and to design when necessary.
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-
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6
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To be able to work within and between disciplines.
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-
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7
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To be able to use computer programs related to the work area and to make program software when necessary.
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3
|
|
8
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Being able to write articles about her/his work and present it in scientific meetings
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-
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9
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To know a foreign language at a level to communicate and exchange ideas with international scientists.
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-
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10
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To have professional and scientific ethical awareness.
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-
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11
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To have the ability to work individually, to take initiative when necessary.
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-
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