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

108-1 263608 電腦輔助分子設計 1 3.0 3 ★ 許益瑞高分所 11 0 日職合開

學年期	課號	課程名稱	階段	學分	時數	修	教師	班級	人	撤	備註
108-1	263608	電腦輔助分子設計	1	3.0	3	★	許益瑞	高分所	11	0	日職合開

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 2019-06-05 15:58:05

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 concepts of structural design, the fundamental background of chemical bonding will be introduced at the beginning of this course. Then, the geometry of designed molecules will be optimized based on the theory of molecular mechanics, molecular dynamics, and quantum mechanics. We will emphasize the real practical to get the optimized structures of those designed molecules. Outline: 1. Introduction 2. Introduction to chemical bonding of molecules and solids 3. Introduction to Molecular Mechanics 4. Properties Analysis 5. Optimization Techniques 6. Molecular Dynamics

課程進度 Week 1. Introduction to computational chemistry Week 2. Review fundamental chemical bonding theory (I) Week 3. Review fundamental chemical bonding theory (II) Week 4. Review fundamental chemical bonding theory (III) Week 5. Review fundamental chemical bonding theory (IV) Week 6 . Force Field Methods (I) Week 7. Force Field Methods (I) Week 8. Electronic Structure Methods (I) Week 9. Electronic Structure Methods (II) Week 10. Electronic Structure Methods (III) Week 11. Density Functional Methods (I) Week 12. Density Functional Methods (II) Week 13. Density Functional Methods (III) Week 14. Illustrating the Concepts (I) Week 15. Illustration the Concepts (II) Week 16. Optimization Techniques Week 17. Simulation Techniques (I) Week 18. Simulation Techniques (II)

評量方式與標準 (1) 期中: 25% (2) 期末: 25% (3) 平時: 50%

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
1. Lecture Notes. 2. Avogardro program. 3. Orca program References: 1. Martin S. Silberberg, CHEMISTRY- The Molecular Nature of Matter and Change 6th ed. 2. Frank Jensen, Introduction to Computational Chemistry, 2nd, 2007, John Wiley and Sons. 3. Tim Clark, A Handbook of Computational Chemistry, 1985, John Wiley and Sons. 4. Ira N. Levine, Quantum Chemistry, 5th, Prentice Hall.

課程諮詢管道

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教師姓名	許益瑞
Email	ijuihsu@ntut.edu.tw
最後更新時間	2019-06-05 15:58:05
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 concepts of structural design, the fundamental background of chemical bonding will be introduced at the beginning of this course. Then, the geometry of designed molecules will be optimized based on the theory of molecular mechanics, molecular dynamics, and quantum mechanics. We will emphasize the real practical to get the optimized structures of those designed molecules. Outline: 1. Introduction 2. Introduction to chemical bonding of molecules and solids 3. Introduction to Molecular Mechanics 4. Properties Analysis 5. Optimization Techniques 6. Molecular Dynamics
課程進度	Week 1. Introduction to computational chemistry Week 2. Review fundamental chemical bonding theory (I) Week 3. Review fundamental chemical bonding theory (II) Week 4. Review fundamental chemical bonding theory (III) Week 5. Review fundamental chemical bonding theory (IV) Week 6 . Force Field Methods (I) Week 7. Force Field Methods (I) Week 8. Electronic Structure Methods (I) Week 9. Electronic Structure Methods (II) Week 10. Electronic Structure Methods (III) Week 11. Density Functional Methods (I) Week 12. Density Functional Methods (II) Week 13. Density Functional Methods (III) Week 14. Illustrating the Concepts (I) Week 15. Illustration the Concepts (II) Week 16. Optimization Techniques Week 17. Simulation Techniques (I) Week 18. Simulation Techniques (II)
評量方式與標準	(1) 期中: 25% (2) 期末: 25% (3) 平時: 50%
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 1. Lecture Notes. 2. Avogardro program. 3. Orca program References: 1. Martin S. Silberberg, CHEMISTRY- The Molecular Nature of Matter and Change 6th ed. 2. Frank Jensen, Introduction to Computational Chemistry, 2nd, 2007, John Wiley and Sons. 3. Tim Clark, A Handbook of Computational Chemistry, 1985, John Wiley and Sons. 4. Ira N. Levine, Quantum Chemistry, 5th, Prentice Hall.
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