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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. 
Instructor 
Dr. Pete Poston
office: NS 110
phone: 5038388218
office hours: MWF 10 and 2, or please make an appointment.
email questions: postonp@wou.edu
Web page: http://www.wou.edu/poston 
Prereq'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, ButterworthHeinemann; 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!

Grading 
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)
8388250 V/TTY, or email them at ods@wou.edu.

COURSE
SYLLABUS
Week
of

Lecture
Topic

Program

Jan
6 
Introduction
Getting Started

1:
Quadratic Formula
2: Grades 
Jan
13 
Programming
in Matlab
Functions

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:
3D 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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