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

111-1 309184 分子模擬 1 3.0 3 ★ 許益瑞高分所 12 0 分子四和高分所合開

學年期	課號	課程名稱	階段	學分	時數	修	教師	班級	人	撤	備註
111-1	309184	分子模擬	1	3.0	3	★	許益瑞	高分所	12	0	分子四和高分所合開

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 2022-06-17 01:18:06

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: 30% (2) Final Exam.: 40% (3) Homework: 30%

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

備註
The remote teaching will use Team system. The website will be annouced before each lecture. A "Line" group will be used to announce some information of this course.

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	2022-06-17 01:18:06
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: 30% (2) Final Exam.: 40% (3) Homework: 30%
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
備註	The remote teaching will use Team system. The website will be annouced before each lecture. A "Line" group will be used to announce some information of this course.