CHEM 4444a “Computer Simulations in Chemistry” Fall 2009

Instructor: Dr. Styliani Constas, Room 071-Chemistry Building, ext. 86338
E-mail: sconstas@uwo.ca
Lecture times: Monday, Tuesday, Thursday, 12:30-1:30 pm, Room 115-Chemistry Building
Office hours: Monday, Tuesday, Thursday 11:30-12:30 pm or by appointment.
Website: http://instruct.uwo.ca/chemistry/4444a
In the website notes of the course will be posted.
Course Textbook: ``Physical Chemistry: Statistical Mechanics'' by Horia Metiu. This textbook can be found in the University Bookstore. (optional); All books are on reserve in the library. The primary material of the course consists of: references to parallel material in various books available in the library which will be made during the course, your lecture notes, material distributed in the class and your work on the assignments.
General description: Methods of Molecular Dynamics and Monte Carlo based on the theory of Statistical Mechanics can be used to study equilibrium properties in all states of matter. In the course, the basic theory of statistical mechanics will be presented with applications in computer simulations. The objective of the course is to develop to the students a critical understanding of the simulation techniques. This goal will be achieved by presenting both the basic theory of statistical mechanics as well as the algorithms involved in the simulations. The expectation of the course is that the students will be able to use simulation codes with the understanding of the methods and control the simulations.
Course Evaluation: 6-7 assignments (20% of the final mark); Mid-term (35% ); Final (45% of the final mark).
Midterm Exam: Two hour exam. Approximately one day between Monday, October 19 to October 23rd, 2009.
Final Exam: To be decided by the Registrar’s Office. The final exam will be cumulative, with emphasis on the material that was not examined in the midterm exam.

Notice from the Registrar

Unless you have either the prerequisites for this course or written special permission from your Dean to enroll in it, you will be removed from this course and it will be deleted from your record. This decision may not be appealed. You will receive no adjustment to your fees in the event that you are dropped from a course for failing to have the necessary prerequisites, which are CHEM 3374A/B, CHEM 3384F/G or the former Chemistry 354 a/b. Antirequisites are the former Chemistry 464a/b.

Absences, Code of Conduct

Failure to complete or write the midterm, or the final, or the assignments will result in a mark of zero for the missed item, and potential failure in the course, unless a valid medical or compassionate reason has been approved and an exemption has been granted. The Policy of Accommodation for Medical Illness is found in the web site: https://studentservices.uwo.ca/secure/index.cfm and for further policy information please visit
http://www.uwo.ca/univsec/handbook/appeals/accommodation_medical.pdf
If you miss the final exam, contact your Deans office to obtain an SPC form. Students who are ill, for all exams and tests yet choose to write the final exam, must accept the mark that they receive.
We will not authorize SPC exams for students with three exams in 27 (or greater) hours, nor for those with exam conflicts. The Registrar will place those with conflicts in designated conflict rooms. However, we will be pleased to approve your SPC if you have a three in 24.
Students are reminded of the universitys Code of Conduct found on the university website. To maintain a high standard of learning environment in our classrooms, those who are disruptive, rude, or show unacceptable behavior, either to the instructor, or the other students, will be asked to leave.

Course material

Assignments

Assignment 1