© 1998 Rainer Glaser. All rights reserved.
The University of Missouri at Columbia
Chemistry 433 - Computational Chemistry - Winter Semester 1998
Computer Mediated Communication About and Discussion of
General Reading Assignments
The Paper of the Week Club
We will make use of the CH433W98-L discussion list to discuss current
literature on computational chemistry. The "Paper of the Week" Club
will be in session for as many weeks as there will be students in
Chemistry 433. The starting date will be announced in class and
assignments of students to certain weeks will be posted at the end of this
file. Students may freely chose their preferred weeks. Weeks will be
assigned on a "first come, first serve" basis. Try to make sure that the
early slots are taken soon!
The student responsible for a given week will be the
for that week. The duties of the discussion leader involve:
(1) Identify a paper employing computational chemistry in the current
literature. Important topic. Important method. "Well established
corresponding author" papers preferred. No side shows! Top-notch
not-for-profit journals only.
(2) Mail the title, authors, and journal reference to the Chemistry 433
discussion list. If you want to be really kind, you may distribute
copies of the article to the students in the class. Send your
contribution to the discussion list no later than noon of the
Monday of the week in which discussion will take place. Do not send
the message earlier than the preceeding Friday! Send the message even if
you distribute hardcopies in lecture that morning! Note that the
discussion leader of week X must complete his/her paper selection prior to
(3) Write a synopsis of the paper and add personal comments, questions,
and assessments. Start by giving the title, the authors, and the
reference. Describe goals and objectives of the paper. Describe the
methods employed. Discuss the data and how conclusions have been reached.
Then write a statement as to why you selected this particular paper, what
you liked best and what you liked the least about this paper. If there
are things you did not understand, then say so and ask for clarifying
comments. Mail your contribution to the Chemistry 433 discussion list
between 5 pm and midnight of the Wednesday of your week. Be brief!
No more than the equivalent of 1 typed page. Everybody will read the
paper and there is no need to be epic. Refer to the tables and figures
just be their numbers without any more qualification. Abstraction is
called for and discussion is wanted.
(4) The synopsis of your chosen paper will lead to comments, answers,
responses, and criticisms from the students. Lead the ensueing
discussion. Try to answer any questions that might come up. The
discussion should be completed no later than 6 pm of the Sunday of your
Please stick to the following rules and regulations to assure the desired
learning experience and to facilitate the organization of the events
associated with the "Paper of the Week" Club.
(1) The Subject line for any email message having to do with a paper of
the month issue should start with "POTW" for "Paper of the Week"
and be followed by the name of the discussion leader of that paper of the
week. If I were to contribute a synopsis on gradient vector fields, my
subject line could read "POTW Glaser - Gradient Vector Fields". If Mike
Lewis were to respond with a comments, his subject line should be "POTW
Glaser - Comments on computation of GVFs".
(2) I want you to think about the papers you read. Do not consume
the article. Take the article apart! Question everything! I want you
to be bold and provokative when you write the synopsis and I want you
equally bold, challenging, and provokative when you comment! Nothing
of what you say will leave "the classroom", that is, the discussion list
(3) It is absolutely essential for the success of these exercises, that
everybody reads the papers and does participate in the discussion. While
it is not essential that everybody contributes to the discussion of every
paper, I think it might be good to comment on some aspect on every second
(4) These efforts associated with the POTW will not be graded. You should
participate because you are responsible for your own education. I also
think that the participation will improve your performance on the projects
which are graded.
(5) The instructor will monitor these discussions but will largely refrain
from interfering with the process. The monitoring of the discussion will
allow the instructor to gauge the level of know-how of the class providing
required feedback to his teaching and mentoring activities.
Should there be blatant errors in some contributions which are left
uncorrected for two days or so, then the instructor might step in and
point out such possible errors.
Discussion Leaders for "Paper of the Week" Club
... in February ...
POTW of Monday, February 2: Mike Lewis.
"Investigation of Cyclopropane Stereomutation by Quasiclassical
Trajectories on an Analytical Potential Energy Surface"
David A. Hrovat, Shu Fang, Weston Thatcher Borden, and Barry K. Carpenter
J. Am. Chem. Soc. 1997, 119, 5253-5254.
POTW of Monday, February 9: Jianzheng
"Theoretical Studies of Eliminations. 5. Intermolecular vs Intramolecular
Eliminations: An ab Initio Study of the Gas-Phase Reaction of Amide Anion
Scott Gronert and Peter Freed
J. Org. Chem. 1996, 61, 9430-9433.
POTW of Monday, February 16: Graeme
"Quantum Chemical Investigation of Structures, Rotational Barriers, and
Vibrational Spectra of the Rotatmers of Ethyl Nitrite
H. U. Suter and M. Nonella
J. Phys. Chem. A 1997, 101, 5580-5586.
POTW of Monday, February 23: Wenge
"Chemistry of the 2,5-Didehydropyridine Biradical: Computational,
Kinetic, and Trapping Studies toward Drug Design"
J. Hoffner, M. J. Schottelius, D. Feichtinger, and P. Chen
J. Am. Chem. Soc. 1998, 120, 376-385.
... in March ...
POTW of Monday, March 3: Spring Break!
POTW of Monday, March 9: Sang Lee.
"Ab initio molecular dynamics of molecular hydrogen
desorption from Si(100)."
A. da Silva, M. R. Radeke, E. A. Carter
Surface Science 1997, 381, L628-L635.
POTW of Monday, March 16: Bruce Flint.
"Theoretical Aspects of a Novel Mode of Hydrogen-Hydrogen Bonding"
Q. Liu and R. Hoffmann
J. Am. Chem. Soc. 1995, 117, 10108-10112.
POTW of Monday, March 23: Lixin Shao.
"Computational Investigations of Carbenium Ion Reactions Relevant to
Corky Jenson and William L. Jorgensen
J. Am. Chem. Soc. 1997, 119, 10846-10854.
POTW of Monday, March 30: ACS Meeting Dallas.
... in April ...
POTW of Monday, April 6: Leonid
"Chemoselectivity in the Reactions of Acetylketene and Acetimidoylketene:
Confirmation of Theoretical Predictions."
David M. Birney, Xiaolian Xu, Sihyun Ham, and Xiaomeng Huang
J. Org. Chem. 1997, 62, 7114-7120.
POTW of Monday, April 13: Emma
"Ab-Initio MO Study of the Peracid Oxidation of Dimethyl Thiosulfinate."
Rois Benassi, Luca G. Fiandri, Ferdinando Taddei
J. Org. Chem. 1997, 62, 8018-8023.
POTW of Monday, April 20: Hongbin
"An ab-Initio Study of Facial Selectivity in the Diels-Alder Reaction."
James D. Xidos, Raymond A. Poirier, Cory C. Pye, and D. Jean Burnell
J. Org. Chem. 1998, 63, 105-112.