Course Syllabus

Course Information：

Year-Semester Course Number Course Name Phase Credits Hours Required/Elective Instructor Class Student NO. Withdraw Note

Fall Semester
Year 2025 349689 Molecular modelling 1 3.0 3 ★ Hsu I-Jui GOPM 2 0 　

Year-Semester	Course Number	Course Name	Phase	Credits	Hours	Required/Elective	Instructor	Class	Student NO.	Withdraw	Note
Fall Semester Year 2025	349689	Molecular modelling	1	3.0	3	★	Hsu I-Jui	GOPM	2	0

Course Plan：

Instructor Hsu I-Jui　Office Hours

Email ijuihsu@ntut.edu.tw

Last Updated 2025-05-30 22:17:33

Course Objective 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.

Course Schedule 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

Evaluation and grading policy (1) Midterm report: 30% (2) Final Exam report.: 30% (3) Homework: 40%

Materials All right reserved. Do not reproduce without permission.

Foreign-language textbooks:Yes
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.

The access to curricular consultation 1. Office hours
2. By appointment

The course corresponds to the SDGs 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）

Does the course incorporate AI AI1：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）
AI2：鼓勵學生使用生成式AI工具（Encourage students to use generative AI tools）
AI3：使用生成式AI進行課堂即時互動（Use generative AI for real-time classroom interaction）

Note
　

Instructor	Hsu I-Jui　Office Hours
Email	ijuihsu@ntut.edu.tw
Last Updated	2025-05-30 22:17:33
Course Objective	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.
Course Schedule	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
Evaluation and grading policy	(1) Midterm report: 30% (2) Final Exam report.: 30% (3) Homework: 40%
Materials	All right reserved. Do not reproduce without permission. Foreign-language textbooks:Yes 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.
The access to curricular consultation	1. Office hours 2. By appointment
The course corresponds to the SDGs	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）
Does the course incorporate AI	AI1：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） AI2：鼓勵學生使用生成式AI工具（Encourage students to use generative AI tools） AI3：使用生成式AI進行課堂即時互動（Use generative AI for real-time classroom interaction）
Note