| 課程編碼 Course Code | 中文課程名稱 Course Name (Chinese) | 英文課程名稱 Course Name (English) | 總學分數 Credits | 總時數 Hours |
|---|---|---|---|---|
| 3534084 | 計算化學 | Computational Chemistry | 3.0 | 3 |
| 中文概述 Chinese Description | 隨著電腦速度的提升，應用電腦模擬來做各種預測或與實驗結果比較，已經成為各領域發展的一種趨勢。因此，在化學上，計算化學也成為當代化學發展的一個領域。本課程以講述當代計算化學領域中的基本物理化學觀念，包含化學鍵結、分子力學、量子化學與分子動力學等。課程進行以使用費的計算軟體來進行實作為主。內容涵蓋 : 分子、高分子與固態結構的設計建構以及結構最佳化，能階計算，與光譜模擬比較。 | |||
| 英文概述 English Description | Computer simulation for prediction or comparison with experimental results becomes very popular in many fields due to the progress of computer performance. Thus, computational chemistry also become one of important fields in modern science. This course is designed to include some basic concepts in computational chemistry and mainly focuses on practical. The basic concepts of physical chemistry will be illustrated such as chemical bonding, molecular mechanics, quantum chemistry and molecular dynamics. In practical, the molecular design from small molecules to polymers and even solid state will be included first. Then, the energy levels calculations, simulations of spectroscopy will be done in some free quantum chemistry packages. | |||
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