2025Year

First Semester

Multi-Scale Computational Chemistry

Lecture

Multi-Scale Computational Chemistry

Z1300005 Multi-Scale Computational Chemistry

TAKABA Hiromitsu

2.0Credits

Fri.4Period

Hachioji Campus

1E-202講義室

A) A high degree of specialized expertise　100%
B) The skills to use science and technology　0%
C) The ability to conduct research independently, knowledge pertaining to society and occupations, and sense of ethics required of engineers and researchers　0%
D) Creative skills in specific areas of specialization　0%

The course provides the knowledge about fundamental and application of computational chemistry, which is able to model a chemical reaction and molecular motion from atomistic level, that would be applicable to theoretical research on various chemistry phenomena.

It is desirable to have learned Physical Chemistry II and Physical Chemistry II.

Practice Fieldwork

01. Introduction of computational chemistry
　　(1) Study of the background and application example of computational chemistry
02. Dynamics of atoms and molecules 1
　　(1) Study of an interatomic interaction
03. Dynamics of atoms and molecules 2
　　(1) Study of temperature controlling method
04. Dynamics of atoms and molecules 3
　　(1) Study of the algorithm of atomic replacement
05. Dynamics of atoms and molecules 4
　　(1) Study of analysis of simulated energies
06. Dynamics of atom and molecules 5
　　(1) Study of pressure controlling method
07. Molecular dynamics 1
　　(1) Study of algorithm and programming of a molecular dynamics
08. Molecular dynamics 2
　　(1) The practice of molecular dynamics program
09. Modeling of chemical reaction 1
　　(1) study of the atomic basis
10. Modeling of chemical reaction 2
　　(1) Study of the basis of a molecular orbital method
11. Modeling of chemical reaction 3
　　(1) Study of molecular orbital and orbital energies
12. Modeling of chemical reaction 4
　　(1) Practice of quantum chemical calcualtion program
13. Materials informatics
　　(1) Study of materials informatics as a tool of materials design
14. Reviewing of the course

No examination.

Students must submit reports at the end of some classes. The score is determined by the attendance and the report evaluation.

Any question is accepted during the practice lessons.

None. Printing documents are distributed and require to bring them.

「計算機化学入門」櫻井・猪飼編（丸善株式会社）、「計算化学入門」大澤映二編（講談社サイエンティフィク）

Friday from 17:30 to 18:30 Place: Room 210, Building 210
Any questions will be accepted via email at any time. H. Takaba: takaba@cc.kogakuin.ac.jp

Computational chemistry is becoming an important methodology in the research in chemistry, This class gives a lecture on computational chemistry with some practice lessons using the software. The students are expected to learn and apply what did learn in this class to individual research.

Not applicable

Not applicable