分子模擬
Molecular Simulation
| 節 | 週四 |
|---|---|
5 13:20–14:10 | 分子模擬 BI304（博愛） 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
無備註
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%
教師未提供此項資料
| 週次 | 主題 |
|---|---|
| 第 1 週 | Basics in computational chemistry Graphical interface, basic UNIX commands and text editors. 2025-09-04(四) |
| 第 2 週 | Molecular structure and symmetry 2025-09-11(四) |
| 第 3 週 | Group theory and term symbol 2025-09-18(四) |
| 第 4 週 | Cartesian coordinate, Z-matrix and their combination Ionization energy and electron affinity 2025-09-25(四) |
| 第 5 週 | Energy landscape and structural optimization 2025-10-02(四) |
| 第 6 週 | local and global minima, transition states, and minimum energy crossing points 2025-10-09(四) |
| 第 7 週 | Potential energy surface and search of transition states 2025-10-16(四) |
| 第 8 週 | Vibration frequencies and normal mode analysis 2025-10-23(四) |
| 第 9 週 | Molecular orbitals 2025-10-30(四) |
| 第 10 週 | Mid-term exam 2025-11-06(四) |
| 第 11 週 | Electronic transition 2025-11-13(四) |
| 第 12 週 | General basis sets and effective core potential 2025-11-20(四) |
| 第 13 週 | Excited-state methods 2025-11-27(四) |
| 第 14 週 | Compound methods and thermochemistry 2025-12-04(四) |
| 第 15 週 | Multi-layer approaches (ONIOM) 2025-12-11(四) |
| 第 16 週 | Quantum mechanical methods combined with molecular mechanics (QM/MM) 2025-12-18(四) |
(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