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Computational Chemistry

CH418 Computational Chemistry (2013 Spring 2:3:3(3)) [Download] 



Lecture Schedule          Lecture Board


Overview 
Introductory course in computational quantum chemistry will be given covering popular methods in computational chemistry. In addition to the lecture based on the textbook, practice sessions will be based on course materials provided by WebMO, and using G03, GaussView and WebMO programs installed on LINUX machines. Molecular mechanics and related simulations will be carried out with TINKER and FFE packages. 


Time and Location: Tuesday, Thurday 1:00, Creative Learning Building, Rm. 308 


Instructor: Prof. Yoon Sup Lee

  - Office: 1103, Natural Science Building 

  - Tel: 042-869-2821 

  - e-mail: YoonSupLee at kaist.ac.kr 


Teaching Assistant: Hyungjun Kim

  - Office : Rm. 1119, Natural Science Building 

  - Tel: 042-869-2861 

  - e-mail: hyungjun96 at kaist.ac.kr 


Topic: Modeling Chemistry with Quantum Chemical Calculations 

  - Introductory course in computational quantum chemistry will be given covering popular methods in computational chemistry. In addition to the lecture based on the textbook, practice sessions will be based on course materials provided by WebMO, and using G03, GaussView and WebMO programs installed on LINUX machines. Molecular mechanics and related simulations will be carried out with TINKER and FFE packages. 


Text: 

  C. J. Cramer, 'Essentials of computational chemistry (Theory and models)' John Wiley & Sons LTD 2002 


Course Materials: 

  1. WebMO User's Guide (www.webmo.net) KAIST site : spin.kaist.ac.kr 

  2. TINKER user guide, FFE user guide 

  3. GaussView Reference 

  4. Exploring Chemistry with Electronic Structure Method 

  5. Gaussian03 User's Reference (copies of 3,4,5 available with deposit) 


References: 

  1. P. v. R. Schleyer Ed., 'Encyclopedia of computational chemistry' John Wiley & Sons 

  2. www.qspr.pe.kr : lectures, links, lists are available here 

  3. There are many other books on the level of 'introduction to computational chemistry' 


Grading: 

  - Completion of Ex. and homework: 50% 

  - Individual projects: 50% 



Independent Computational Chemistry Project 

  Propose and carry out an independent computational chemistry project. The topic may be related to an ongoing research project, or based on a journal article or a textbook example, or something you always wanted to know. 


  1) Proposal. Make a 5 min presentation of the proposal (on May 16) and obtain feedback from the class and the instructor. One page proposal should be distributed to the class before the presentation. In the proposal, identify the chemical system(s) to be studied, list the type of calculations you are planning and results you will be examining (energy, structure, charge, dipole etc.). Purpose of the project should be included also. 


  2) Oral presentation. Make a 10 min presentation during the last week of the class and answer questions about the project. The oral presentation will be evaluated for contents, preparations and presentation skills. 


  3) Written report. Make a written report of your project at least 3 pages of text. A standard form of the report includes sections of introduction, calculations or computational details, results, discussion, conclusion and references with adequate amount of figures and tables. The calculations will be evaluated for appropriateness and correctness. So your report should contain enough information to judge the correctness of the procedures and results. The report will be evaluated for organization, clarity of contents, and effectiveness of discussion. 

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