CANKIRI KARATEKIN UNIVERSITY Bologna Information System


  • Course Information
  • Course Title Code Semester Laboratory+Practice (Hour) Pool Type ECTS
    Molecular Computation Methods FİZ525 FALL-SPRING 3+0 E 6
    Learning Outcomes
    1-Models molecules and macromolecules using Gaussian and Gauss View programs.
    2-Analyzes intramolecular and intermolecular interactions.
    3-Calculates various physical and chemical properties of molecular systems using Gaussian and Gauss View programs.
  • ECTS / WORKLOAD
  • ActivityPercentage

    (100)

    NumberTime (Hours)Total Workload (hours)
    Course Duration (Weeks x Course Hours)14342
    Classroom study (Pre-study, practice)14798
    Assignments1011010
    Short-Term Exams (exam + preparation) 0000
    Midterm exams (exam + preparation)3011515
    Project0000
    Laboratory 0000
    Final exam (exam + preparation) 6011515
    0000
    Total Workload (hours)   180
    Total Workload (hours) / 30 (s)     6 ---- (6)
    ECTS Credit   6
  • Course Content
  • Week Topics Study Metarials
    1 Basic concepts in molecular modeling-1 R1. P:1-24
    2 Basic concepts in molecular modeling-2 R1. P:1-24
    3 Molecular mechanical models-1 R1. P:165-240
    4 Molecular mechanical models-2 R1. P:165-240
    5 Hartree Fock Method R1. P:51-65
    6 Basis sets-1 R1. P:65-74
    7 Basis sets-2 R1. P:65-74
    8 Semiemprical methods-1 R1. P:87-105
    9 Semiemprical methods-2 R1. P:87-105
    10 Geometric optimization R2. P:498-506
    11 Density functional theory (DFT) -1 R1. P:108-160
    12 Density functional theory (DFT) -2 R1. P:108-160
    13 Comparison of quantum chemical methods R2. P:594-605
    14 The future of Molecular Modeling R2. P:605-608
    Prerequisites -
    Language of Instruction Turkish
    Responsible Prof. Dr. Hamit ALYAR
    Instructors -
    Assistants -
    Resources R1.Leach A. R.(2001). Molecular Modelling.(2ed ed.). Pearson Education Limited, England. R2.Levıine I.N. (1991). Kuantum Kimyası.(4th ed.) Pearson, Prentice-Hall, New Jersey.
    Supplementary Book SR1.Jensen, F. (1999). Introduction to computational chemistry, John Wiley and Sons, England.
    Goals Günümüzde, Biyokimya, Moleküler Biyoloji, İlaç Tasarımı ve Etkileşimi, Polimer ve üstün nitelikli yeni maddelerin sentezi konularında gerek araştırma gerekse endüstriyel açıdan yoğun biçimde kullanılmakta olan moleküler modelleme yöntemlerinin öğretilmesi ve uygulanmasını amaçlamaktadır.
    Content To understand and distinguish the principles of Molecular Modeling, To apply molecular modeling principles to atoms and molecules, To express the relationship between atoms and molecules in classical and quantum mechanics, To be able to use package programs that make theoretical calculations, To work effectively in interdisciplinary research groups.
  • Program Learning Outcomes
  • Program Learning Outcomes Level of Contribution
    1 To be able to use undergraduate information efficiently at the graduate level. 4
    2 To be able to search the literature related to the field of study. -
    3 To have the ability to read, understand and interpret the sources in the literature. -
    4 To be able to apply the knowledge of physics to the problems encountered in studies related to the field. 5
    5 To be able to use experimental systems related to the study area and to design when necessary. -
    6 To be able to work within and between disciplines. -
    7 To be able to use computer programs related to the work area and to make program software when necessary. 4
    8 Being able to write articles about her/his work and present it in scientific meetings -
    9 To know a foreign language at a level to communicate and exchange ideas with international scientists. -
    10 To have professional and scientific ethical awareness. -
    11 To have the ability to work individually, to take initiative when necessary. -
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