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- 工学院，物質理工学院，環境・社会理工学院共通科目
- Liberal arts and basic science courses
- First-Year Courses
- School of Science
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- School of Computing
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School of Environment and Society
- Department of Architecture and Building Engineering
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- Graduate major in Technology and Innovation Management
- Common courses
- Liberal arts and basic science courses
- Academic unit or major
- Graduate major in Chemical Science and Engineering
- Instructor(s)
- Kawauchi Susumu
- Class Format
- Lecture
- Media-enhanced courses
- Day/Period(Room No.)
- Fri7-8(南4号館, 情報ネット, ワーク演習室 第1演習室)
- Group
- -
- Course number
- CAP.P523
- Credits
- 1
- Academic year
- 2018
- Offered quarter
- 3Q
- Syllabus updated
- 2018/3/20
- Lecture notes updated
- -
- Language used
- Japanese
- Access Index
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Course description and aims
This course aims to understand how to predict molecular structure, spectral properties and chemical reactivity by using quantum chemical calculation program Gaussian16 through lecture and practical training. The quantum chemical calculation has become increasingly important in organic and polymer field in recent years. Students will set exercises that they are interested in and perform quantum chemical calculations by themselves.
Student learning outcomes
At the end of this course, students will be able to:
1) Explain how to use quantum chemical calculation.
2) Apply quantum chemical calculation to research.
Keywords
Molecular structure, spectral properties, chemical reactivity, quantum chemical calculation
Competencies that will be developed
| ✔ Specialist skills | Intercultural skills | Communication skills | ✔ Critical thinking skills | ✔ Practical and/or problem-solving skills |
Class flow
This course covers applications of quantum chemical calculations. Students report the related problems for understanding.
Course schedule/Required learning
| Course schedule | Required learning | |
|---|---|---|
| Class 1 | Basics and methods of quantum chemical calculations: geometry optimization and frequency calculation | Explain methods of quantum chemical calculations. |
| Class 2 | Quantum chemical calculations of UV-Visible spectra | Carry out quantum chemical calculations on UV-Visible spectra. |
| Class 3 | Quantum chemical calculations of chemical reactivities | Carry out quantum chemical calculations on chemical reactions. |
| Class 4 | Exercise 1 of quantum chemical calculations | Carry out quantum chemical calculations on exercise. |
| Class 5 | Exercise 2 of quantum chemical calculations | Carry out quantum chemical calculations on exercise. |
| Class 6 | Exercise 3 of quantum chemical calculations | Carry out quantum chemical calculations on exercise. |
| Class 7 | Exercise 4 of quantum chemical calculations | Carry out quantum chemical calculations on exercise. |
Textbook(s)
Reference notes will be presented via OCW-i before the respective classes.
Reference books, course materials, etc.
None required.
Assessment criteria and methods
Report will be assessed according to the fulfilment degrees of the respective subjects.
Related courses
- CAP.P424 ： Advanced Polymer Structures II
Prerequisites (i.e., required knowledge, skills, courses, etc.)
No prerequisites are necessary.
