2019 Quantum Chemical Calculations for Polymer Chemistry

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Academic unit or major
Graduate major in Chemical Science and Engineering
Instructor(s)
Kawauchi Susumu 
Course component(s)
Lecture
Day/Period(Room No.)
Fri7-8(南4号館情報ネットワーク演習室第二演習室, Information Network Exercise Room 2nd Exercise Room)  
Group
-
Course number
CAP.P523
Credits
1
Academic year
2019
Offered quarter
3Q
Syllabus updated
2019/9/18
Lecture notes updated
-
Language used
English
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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

Intercultural skills Communication skills Specialist 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 Explain methods of quantum chemical calculations.
Class 2 Geometry optimization and frequency calculation Carry out geometry optimization and frequency calculation.
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.B226 : Quantum Chemistry I (Basics)
  • CAP.B227 : Quantum Chemistry II (Advances)

Prerequisites (i.e., required knowledge, skills, courses, etc.)

No prerequisites are necessary.

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