分子模擬
Molecular Simulation
| 節 | 週四 |
|---|---|
5 13:20–14:10 | 分子模擬 BI304 3 節連堂 |
6 14:20–15:10 | |
7 15:30–16:20 |
* 根據陽明交大上課時間表所列
Practical application of computational packages will be lectured. Graduate students will learn to perform quantum chemical simulation in the example exercises and to analyze and interpret the computational results.
General chemistry, physical chemistry
課程網站 HOMEPAGE: http://wild.life.nctu.edu.tw/class/1141430110/index.html 教科書 TEXTBOOK: (1) http://www.netLibrary.com/urlapi.asp?action=summary&v=1&bookid=105483 (2) http://dx.doi.org/10.1007/978-3-540-77304-7
Exercise/Homework 60% Literature/Project report 20% Midterm exam 20%
| 週次 | 主題 |
|---|---|
| 第 1 週 | Basics in computational chemistry Graphical interface, basic UNIX commands and text editors. |
| 第 2 週 | Molecular structure and symmetry |
| 第 3 週 | Group theory and term symbol |
| 第 4 週 | Cartesian coordinate, Z-matrix and their combination Ionization energy and electron affinity |
| 第 5 週 | Energy landscape and structural optimization |
| 第 6 週 | local and global minima, transition states, and minimum energy crossing points |
| 第 7 週 | Potential energy surface and search of transition states |
| 第 8 週 | Vibration frequencies and normal mode analysis |
| 第 9 週 | Molecular orbitals |
| 第 10 週 | Mid-term exam |
| 第 11 週 | Electronic transition |
| 第 12 週 | General basis sets and effective core potential |
| 第 13 週 | Excited-state methods |
| 第 14 週 | Compound methods and thermochemistry |
| 第 15 週 | Multi-layer approaches (ONIOM) |
| 第 16 週 | Quantum mechanical methods combined with molecular mechanics (QM/MM) |
(1) Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics, Errol Lewars, Boston Kluwer Academic Publishers, 2003. (2) Computational Chemistry and Molecular Modeling: Principles and Applications, K.I. Ramachandran et. al, Springer-Verlag GmbH, 2008. (3) Electronic Structure Calculations for Solids and Molecules : Theory and Computational Methods, Jorge Kohanoff, Leiden: Cambridge University Press, 2006. (4) Introduction to computational chemistry, F. Jensen, Wiley. (5) Exploring chemistry with electronic structure methods, 2nd Edition, J. B. Foresman and AE. Frisch, Gaussian Inc. (6) Learning the vi Editor, 6th Edition, L. Lamb and A. Robbins, OReilly.
- 地點
- 賢齊樓R416
- 時間
- Tuesday 13:30-15:30
- 聯絡方式
- Ext 56962 http://wild.life.nctu.edu.tw/~jsyu