查詢教學大綱與進度

教學大綱與進度

課程基本資料：

學年期課號課程名稱階段學分時數修教師班級人撤備註

110-1 300045 計算化學 1 3.0 3 ★ 許益瑞高分所 7 0 ◎ 與分四合開

學年期	課號	課程名稱	階段	學分	時數	修	教師	班級	人	撤	備註
110-1	300045	計算化學	1	3.0	3	★	許益瑞	高分所	7	0	◎ 與分四合開

教學大綱與進度：

教師姓名許益瑞

Email ijuihsu@ntut.edu.tw

最後更新時間 2021-09-16 17:47:08

課程大綱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。 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.

課程進度 Outline: 1. Introduction to Chemical Bonds and Quantum Chemistry. 2. Introduction to Molecular Mechanics 3. Computational Chemistry on molecules and solids. 4. Properties Analysis 5. Optimization Techniques 6. Molecular Dynamics Week 1. Introduction to computational chemistry Week 2-4.Review fundamental theories: chemical bonding theory, classical mechanics and quantum mechanics Week 5. Force Field Methods Week 6. Structure building using Avogadro program Week 7. Periodic structure building using Avogadro program Week 8. Polymer structure building. Week 9. Electronic Structure Methods Week 10. Density Functional Theory Methods Week 11. Molecular Interaction Week 12. Spectrum simulation (I) Week 13. Spectrum simulation (I) Week 14. Spectrum simulation (I) Week 15. Solvent effect Week 16. Solid state calculations Week 17. Wave Function Analysis- QTAIM (I) Week 18. Wave Function Analysis-QTAIM (II)

評量方式與標準期中 40% 期末 40% 平時 20%

使用教材、參考書目或其他 【遵守智慧財產權觀念，請使用正版教科書，不得使用非法影印教科書】

使用外文原文書：是
References: 1. Frank Jensen, Introduction to Computational Chemistry, 2nd, 2007, John Wiley and Sons. 2. Tim Clark, A Handbook of Computational Chemistry, 1985, John Wiley and Sons. 3. Ira N. Levine, Quantum Chemistry, 5th, Prentice Hall. 4. Jonathan M. Goodman, Chemical Applications of Molecular Modelling, 1998, RSC. 5. Andrew R. Leach, molecular Modelling: Principles and Applications, 1996, Longman. 6. 各軟體網頁與使用手冊 7. https://sites.google.com/site/orcainputlibrary/home

課程諮詢管道研究室分機 : 2420; 分子系館4樓; office hours 請見學校公告。

備註因應疫情發展，本學期教學及授課方式請依照學校網頁所公布之訊息為準：
(https://oaa.ntut.edu.tw/p/404-1008-98622.php?Lang=zh-tw)

●上課方式：遠距上課

●評量方式：
期中考、期末考採報告繳交。
●補充說明資訊：

教師姓名	許益瑞
Email	ijuihsu@ntut.edu.tw
最後更新時間	2021-09-16 17:47:08
課程大綱	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。 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.
課程進度	Outline: 1. Introduction to Chemical Bonds and Quantum Chemistry. 2. Introduction to Molecular Mechanics 3. Computational Chemistry on molecules and solids. 4. Properties Analysis 5. Optimization Techniques 6. Molecular Dynamics Week 1. Introduction to computational chemistry Week 2-4.Review fundamental theories: chemical bonding theory, classical mechanics and quantum mechanics Week 5. Force Field Methods Week 6. Structure building using Avogadro program Week 7. Periodic structure building using Avogadro program Week 8. Polymer structure building. Week 9. Electronic Structure Methods Week 10. Density Functional Theory Methods Week 11. Molecular Interaction Week 12. Spectrum simulation (I) Week 13. Spectrum simulation (I) Week 14. Spectrum simulation (I) Week 15. Solvent effect Week 16. Solid state calculations Week 17. Wave Function Analysis- QTAIM (I) Week 18. Wave Function Analysis-QTAIM (II)
評量方式與標準	期中 40% 期末 40% 平時 20%
使用教材、參考書目或其他	【遵守智慧財產權觀念，請使用正版教科書，不得使用非法影印教科書】使用外文原文書：是 References: 1. Frank Jensen, Introduction to Computational Chemistry, 2nd, 2007, John Wiley and Sons. 2. Tim Clark, A Handbook of Computational Chemistry, 1985, John Wiley and Sons. 3. Ira N. Levine, Quantum Chemistry, 5th, Prentice Hall. 4. Jonathan M. Goodman, Chemical Applications of Molecular Modelling, 1998, RSC. 5. Andrew R. Leach, molecular Modelling: Principles and Applications, 1996, Longman. 6. 各軟體網頁與使用手冊 7. https://sites.google.com/site/orcainputlibrary/home
課程諮詢管道	研究室分機 : 2420; 分子系館4樓; office hours 請見學校公告。
備註	因應疫情發展，本學期教學及授課方式請依照學校網頁所公布之訊息為準： (https://oaa.ntut.edu.tw/p/404-1008-98622.php?Lang=zh-tw) ●上課方式：遠距上課 ●評量方式：期中考、期末考採報告繳交。 ●補充說明資訊：