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 (1995ff) and search for papers on computational chemistry. Consider only top-notch peer-reviewed not-for-profit research journals so as to assure the highest quality. Your first choices should be Angewandte, JACS & JOC communications and full papers (of the shorter variety) from JACS, JOC, JPC and Chemistry. For EHMO items, you might look into Inorg. Chem and Organometallics.(2) Posting the problem set on the Chemistry 412 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 approval and 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 &
Your write-up of the problem assignment needs to be emailed to the instructor as an attachment. Incomplete submissions will be returned with comments as to what additions and improvements are required. The write-ups can be prepared in two formats.
HTML Format. If you write HTML, you may submit your report as an html file with the name "group_n_project1.html" where "n" is the number of your group. If you created any files that you want to link to the problem assignment page, start the names of all of these files with "group_n_" and include these files as attachments as well. For example, if your write-up contains GIF or JPEG images or molecules as PDB files, then these files all should be sunmitted along with the main page and relative path names should be used. Only such local and relative links are allowed to assure that the products will stay intact in the Chemistry 412 site in future.
WORD Format. You can submit a WORD file. This file will be converted converted into a PDF files for posting on the Chemistry 412 Course Web Site. The submitted WORD file should be all inclusive.
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. In your write-up identify the question category for each question you create.
Group Actions & Dynamics should be described in addition if this project is carried out by a group. This section should not exceed (the equivalent of) 1 written page with a line spacing 1.5 lines. Provide information about group meetings and group dynamics. The description of the group meetings should include information as to how often and where the group has met to work on the Chemistry 412 Group Project #1 and should include accurate estimates of the time spend in each meeting. As to group dynamics, briefly describe experiences made while working on this project with the group. How useful was the group in the quest to identify a suitable paper on which to base the problem set? How many papers did you consider before you decided your selection? How many journals did you browse in the process? Mention advantages and be frank about problemes you encountered. Comment as to whether the collaborative learning went beyond working on the Chemistry 412 Group Project. Do you think you benefitted on a personal level from the interactions you have had with your peers while creating the problem set? Conclude by stating whether you would want to engage in such group activities again.
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 have to 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 last week of September, you create the problem set in the first week of October, the students work the problem sets in the second week of October, and evaluations happen in the third week of October. Makes sense? Here are the details:
Approval of Topic Selection. Wednesday, September 29, 1999.
Electronic Submission of Report to Instructor. Friday, October 8 (midnight), 1999. The reports will be posted on the same day.
Submission of Answers to Student-Creator of Problem Set. Monday, October 11, 1999. Submissions to be made in hardcopy at the end of the lecture.
Presentation and Defense. Wednesday, October 13, 1999.
Submission of Peer-Evaluations. Friday, October 15 (midnight), 1999.
Posting of Final Results of Group Project #1. Monday, October 25 , 1999.