Project #1: Creation of Problem Assignments
Purpose & Basic Idea
Good problems dealing with computational chemistry are hard to find. Thus, it is the purpose of project #1 to create problem sets. This project includes the identification of an important paper, the creation of a problem assignment based on that paper, working the problem assignments by the class and peer-review of the answers by the creator of the problem set, the presentation of the assignment and its solution by the creator of the assignment, and, finally, peer-evaluation of the creator of the problem assignment.
(1) Create the problem set and win approval by the instructor.
(a) Read the current literature (1997ff) and search for papers on computational chemistry in the area of your specific research interest. Consider only top-notch peer-reviewed not-for-profit research journals to assure the highest quality. Your first choices should be Angewandte, JACS & Org. Lett. communications and short full papers from JACS, JOC, JPC, J. Comput. Chem. and Chemistry. Inorganic chemists might want to take a look at Inorg. Chem and Organometallics.(2) Posting the problem set on the Chemistry 433 Course Web Site.
(b) Identify one paper that illustrates an important point about an important method very well. Win the instructor's approval of your choices of topic and paper.
(c) Create a problem assignment based on this paper.
(d) Submit problem assignment for posting.
(a) Students work the problems and submit the answers to the student-creator of the problem set.(4) Presentation of the problem assignment orally to the class together with a discussion of the solution strategy.
(b) The creator of the problem set reviews the answers, corrects and returns the answers prior to the presentation & defense event. This review of the submitted answers does not involve grading.
(a) Explanation of the context in which the assignment is placed.(5) Project evaluation via peer review after the oral presentation.
(b) Provide clear definition of the assignment.
(c) Concise and precise discussion of a reasonable strategy to solve the assignment.
Problem Assignment Write-ups - Submission & Content
Your write-up of the problem assignment needs to be emailed to the instructor as a pdf file with name "group_n_project1.pdf" (where n is your group number). Incomplete submissions will be returned with comments as to what additions and improvements are required.
The write-up should contain the following information. Stick closely to the sequence. Review the peer review instructions for project #1 before you write your report. Your write-up is limited to (the equivalent of) 3 written pages of text with an 18 point line spacing (1.5 lines).
The project title should describe what type of computational method is being used for what purpose. Use this title as the headline to the problem set. Leave one blank line after the headline and then provide the authorline. If the problem set was created by a group, then give the name of the group and the names of the students in the group in alphabetical order. Leave two blank lines after the authorline.
The introduction should contain a complete reference to the paper on which the problem is based (use correct ACS format for the citation). The first paragraph should contain a brief synopsis of the general goal of the paper (with chemical formulas). The second paragraph should identify the specific problem which required the application of computational methods for its solution.
The computational data section should contain all necessary data and technical detail to answer the specific problem posed in the second paragraph of the introduction.
The question section should contain 5 questions that require clarification of technical know-how, seek interpretation of the computed data given and, finally, request a solution to the specific problem given. Read the section (vide infra) describing various types of questions. Your 5 questions should contain questions that belong to at least 3 different categories.
Types of Questions To Consider
Identification of Components and Relationships (ICR)
Questions in this category seek to emphasize pertinent pieces of information in the assignment. Questions of this type require the reader to identify essential pieces of information and identify their logical value (hypothesis, assumption, deduction, rationale, ...).
Seeking Clarification (SCL)
Questions that fall in this category seek closer definition of material or clarifying background information.
Reasoning Using Quantitative Data (RQD)
Questions in this category require the interpretation of graphs, tables, and figures or the manipulation of data therein.
Evaluation Process (EVL)
Questions in this category require judgment as to whether the conclusions are justfied by the evidence and whether the given interpretation is the only one interpretation possible. Questions in this category assess credibility.
Flexibility and Adaptability of Scientific Reasoning (FAR)
Questions in this category require the extension of concepts and information presented to unfamiliar situations. Questions of this sort often are useful to assess whether "the point really came across".
Presentation & Defense
Towards the middle of the semester you (or your group) will present the problem to the class. At the time of presentation the class will have had sufficient time to study the problem set, to read the original paper, and to catch up on background information. The presentation should begin with an explanation of the problem and continue with the discussion of a reasonable strategy to solve the assignment based on the information provided in the assignment. Answer the questions you asked and explain why you think these questions are particularly useful ones to ask. The presentation will be followed by questions from the audience.
If this presentation is carried out by a group, the group members may organize the presentation in any way they like. You may have one speaker or you can have different speakers for different parts.
Relevant Dates and Deadlines
Basically, the idea is that you find a paper in the first week of October, you create the problem set in the sceond week of October, the students work the problem sets in the third week of October, and evaluations happen in the fourth week of October. Here are the details:
Approval of Topic Selection. Friday, October 4, 2002.
Electronic Submission of Report to Instructor. Friday, October 11 (midnight), 2002.
Submission of Answers to Student-Creator of Problem Set. Friday, October 18, 2002. Submissions to be made in hardcopy at the end of the lecture.
Presentation and Defense. Friday, October 25, 2002.
Submission of Peer-Evaluations. Friday, October 25 (midnight), 2002.
Posting of Final Results of Group Project #1. Monday, October 28 , 2002.