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/1151430109/index.html (課堂上公佈密碼) 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. 2026-09-10(四) |
| 第 2 週 | Molecular structure and symmetry 2026-09-17(四) |
| 第 3 週 | Group theory and term symbol 2026-09-24(四) |
| 第 4 週 | Cartesian coordinate, Z-matrix and their combination Ionization energy and electron affinity 2026-10-01(四) |
| 第 5 週 | Energy landscape and structural optimization 2026-10-08(四) |
| 第 6 週 | local and global minima, transition states, and minimum energy crossing points 2026-10-15(四) |
| 第 7 週 | Potential energy surface and search of transition states 2026-10-22(四) |
| 第 8 週 | Vibration frequencies and normal mode analysis 2026-10-29(四) |
| 第 9 週 | Molecular orbitals 2026-11-05(四) |
| 第 10 週 | Mid-term exam 2026-11-12(四) |
| 第 11 週 | Electronic transition 2026-11-19(四) |
| 第 12 週 | General basis sets and effective core potential 2026-11-26(四) |
| 第 13 週 | Excited-state methods 2026-12-03(四) |
| 第 14 週 | Compound methods and thermochemistry 2026-12-10(四) |
| 第 15 週 | Multi-layer approaches (ONIOM) 2026-12-17(四) |
| 第 16 週 | Quantum mechanical methods combined with molecular mechanics (QM/MM) 2026-12-24(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