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Ch 354 - Computational Chemistry, W 2014

In this course you will learn how to use the program MatLab® to perform a variety of common programming tasks chemists are routinely faced with. These computations will range from equilibrium calculations, titration curves, linear least squares, and Fourier Transforms. No former programming experience is assumed.

When posted here, PDF files require the free Adobe Acrobat Reader to view.

Instructor Dr. Pete Poston
office: NS 110
phone: 503-838-8218
office hours: MWF 10 and 2, or please make an appointment.
email questions: postonp@wou.edu
Web page: http://www.wou.edu/poston
Pre-req's Two years of college chemistry or consent of instructor
Textbook, Software, and References

"Matlab, Third Edition: A Practical Introduction to Programming and Problem Solving”, Stormy Ataway, Butterworth-Heinemann; 3 edition, 2013

You can also access online documentation through the MatLab program Help link, or online at: http://www.mathworks.com/access/helpdesk/help/techdoc/

You will have to download the Student Edition of Spartan, a $50 molecular modeling program that will be used.

Programs and Special Project I will teach you everything you need to know about programming in MatLab® (Ver. 7.1). No prior programming experience is assumed.

The topic of your Special Project needs to be cleared with me (date given later). By then you should have a good idea of a topic that interests you.

If you fail to turn in two or more labs, or if you don't complete the special project, then you fail the course!

200 pts (80%) 10 labs @ 20 pts each
50 pts (20%) Special Project
250 pts total

Grading will be no harder than A=90%, B=80%, C=70%, D=60%, F < 60%

Incompletes Incompletes are given under special circumstances such as medical reasons, family emergencies, etc. In order to receive an incomplete, the University requires you to sign a contract with me outlining the steps you must take to finish the course. Usually this means there will be a time deadline for completion of the course before your grade reverts to an "F".
Academic Dishonesty

The Code of Student Responsibility defines cheating as "intentional use, or attempted use of artifice, deception, fraud, and/or misrepresentation of one's academic work". For this class, which involves taking exams, quizzes, and perform labs, cheating is usually but not limited to talking or writing to other students, using crib sheets (prepared notes), or looking at another student's paper. The penalty for cheating will be a zero grade for the test or quiz or assignment in question.

Students have the right to appeal this action as described in the Code of Student Responsibility

Students with Disabilities

It is your right to request special accommodations under the Americans with Disabilities Act. For questions, call the Office for Disability Services at (503) 838-8250 V/TTY, or email them at ods@wou.edu.


Week of

Lecture Topic

Jan 6

Getting Started

1: Quadratic Formula
2: Grades
Jan 13

Programming in Matlab

3: Equilibrium
Jan 20

Mon Jan 20 : MLK Holiday
Filling Arrays With Numbers

4: Titration Curves
Jan 27*

Least Squares Fit to a Straight Line

5: Linear Least Squares
Feb 3

Numerical Integration

6: Integration Using Simpson's Rule
Feb 10

Linear Algebra and Matrices

7: Chemometrics - fitting data to least squares models
Feb 17

Fourier Transforms

8: The Fast Fourier Transform
Feb 24

Hybrid Orbitals

9: 3-D Visualization: Hybrid Orbitals
Mar 3

Molcecular Modeling Using Spartan

10: Molecular Modeling
Mar 10

Special Project

Special Project

*Friday, Jan 31st is the last day for dropping a course(s) or withdrawing from school without being responsible for a grade(s)

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