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

114-1 349689 分子模擬 1 3.0 3 ★ 許益瑞高分所 4 0 　

學年期	課號	課程名稱	階段	學分	時數	修	教師	班級	人	撤	備註
114-1	349689	分子模擬	1	3.0	3	★	許益瑞	高分所	4	0

教學大綱與進度：

教師姓名許益瑞　教師諮商時間(Office Hours)

Email ijuihsu@ntut.edu.tw

最後更新時間 2025-05-30 22:17:33

課程大綱 The progress of electronic industry accelerates the computer development so that computer simulation becomes one of the important tool in many fields. In this course, we will discuss how to apply the computer to assist the molecular structure design. In order to gain insight into the basic idea of structural design, the fundamental background in molecular mechanics, molecular dynamics, and quantum chemistry will be introduced. Some practical softwares will also be included in the course. Each student has to prepare his personal notebook for practice each lecture.

課程進度 Outline: 1. Introduction 2. Introduction to Molecular Mechanics 3. Introduction to Quantum Chemistry Calculation 4. Properties Analysis 5. Optimization Techniques 6. Molecular Dynamics Week 1. Introduction to computational chemistry Week 2-4.Review fundamental theories: classical mechanics and quantum mechanics Week 5. Force Field Methods (I) Week 6. Force Field Methods (I) Week 7. Electronic Structure Methods (I) Week 8. Electronic Structure Methods (II) Week 9. Electronic Structure Methods (III) Week 10. Electronic Structure Methods (IV) Week 11. Density Functional Methods (I) Week 12. Density Functional Methods (II) Week 13. Density Functional Methods (III) Week 14. Wave Function Analysis (I) Week 15. Wave Function Analysis (II) Week 16. Illustrating the Concepts (I) Week 17. Illustration the Concepts (II) Week 18. Simulation Techniques

評量方式與標準 (1) Midterm report: 30% (2) Final Exam report.: 30% (3) Homework: 40%

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.

課程諮詢管道 1. Office hours
2. By appointment

課程對應SDGs指標 SDG1：消除貧窮（No Poverty）
SDG3：良好健康和福祉（Good Health and Well-being）
SDG4：優質教育（Quality Education）
SDG9：產業創新與基礎設施（Industry, Innovation and Infrastructure）
SDG11：永續城市與社區（Sustainable Cities and Communities）
SDG12：負責任的消費與生產（Responsible Consumption and Production）

課程是否導入AI ● 使用生成式AI作為教學過程的輔助工具（Use generative AI tools as an aid to the teaching process）
● 鼓勵學生使用生成式AI工具（Encourage students to use generative AI tools）
● 使用生成式AI進行課堂即時互動（Use generative AI for real-time classroom interaction）

備註

教師姓名	許益瑞　教師諮商時間(Office Hours)
Email	ijuihsu@ntut.edu.tw
最後更新時間	2025-05-30 22:17:33
課程大綱	The progress of electronic industry accelerates the computer development so that computer simulation becomes one of the important tool in many fields. In this course, we will discuss how to apply the computer to assist the molecular structure design. In order to gain insight into the basic idea of structural design, the fundamental background in molecular mechanics, molecular dynamics, and quantum chemistry will be introduced. Some practical softwares will also be included in the course. Each student has to prepare his personal notebook for practice each lecture.
課程進度	Outline: 1. Introduction 2. Introduction to Molecular Mechanics 3. Introduction to Quantum Chemistry Calculation 4. Properties Analysis 5. Optimization Techniques 6. Molecular Dynamics Week 1. Introduction to computational chemistry Week 2-4.Review fundamental theories: classical mechanics and quantum mechanics Week 5. Force Field Methods (I) Week 6. Force Field Methods (I) Week 7. Electronic Structure Methods (I) Week 8. Electronic Structure Methods (II) Week 9. Electronic Structure Methods (III) Week 10. Electronic Structure Methods (IV) Week 11. Density Functional Methods (I) Week 12. Density Functional Methods (II) Week 13. Density Functional Methods (III) Week 14. Wave Function Analysis (I) Week 15. Wave Function Analysis (II) Week 16. Illustrating the Concepts (I) Week 17. Illustration the Concepts (II) Week 18. Simulation Techniques
評量方式與標準	(1) Midterm report: 30% (2) Final Exam report.: 30% (3) Homework: 40%
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.
課程諮詢管道	1. Office hours 2. By appointment
課程對應SDGs指標	SDG1：消除貧窮（No Poverty） SDG3：良好健康和福祉（Good Health and Well-being） SDG4：優質教育（Quality Education） SDG9：產業創新與基礎設施（Industry, Innovation and Infrastructure） SDG11：永續城市與社區（Sustainable Cities and Communities） SDG12：負責任的消費與生產（Responsible Consumption and Production）
課程是否導入AI	● 使用生成式AI作為教學過程的輔助工具（Use generative AI tools as an aid to the teaching process） ● 鼓勵學生使用生成式AI工具（Encourage students to use generative AI tools） ● 使用生成式AI進行課堂即時互動（Use generative AI for real-time classroom interaction）
備註