The purpose of this course is to present an overview of the use of computers and computational methods for analyzing and displaying, and presenting chemical information. We will cover topics ranging from symbolic manipulation, plotting and fitting data, and numerical simulations using Mathematica and quantum chemistry packages to finding chemical information on the web using on-line search engines.
The course will be largely hands on with roughly 1 hour of lecture per week.
So you've been slaving away in the lab and you finally have some data that represents the cumulative effort of weeks and months and years of your labor. You've poured blood, sweat, and tears into this. Drank gallons of bad coffee. Now, you're ready to figure out what it really means. You could look over the raw numbers and try to synthesize gigabytes of data in your brain. That has never worked well for me, and I doubt you would have much luck either. The first part of this course addresses the issue of how to take data and analyze it, determine sources of error, stretch, smooth, bend, and otherwise contort a model to fit the data (and determine how good the model actually is). We will actually get our hands dirty, somewhat, by taking real data sets and extracting data, build some codes with Mathematica, and crunch those numbers until they beg for mercy
Seriously though, the first month or so of "Computers in Chemistry" will conver data analysis, curve fitting, spectral analysis, and some basics of simulating a physical system. For this we will write most of our own code using Mathmatica or Excell.
Mathematica is available on the PC workstations in the Chemistry Computer Lab in the basement of the Fleming Building.
We will also discuss how to find chemical structural information on the web via the Cambridge Structure Database, physical and spectroscopic information NIST web-site, chemical literature sources via SciFinder and other on-line sources, and "googling".
Finally, we will spend the last half of the course learning to use Quantum Chemistry packages, (namely Spartan and GAMESS), to determine molecular structure, properties, and spectroscopic structure. This will be more or less from the "end-users" perspective rather than a theoretical overview of quantum chemistry. Nonetheless, we will discuss the basic theoretical underpinnings of the various methods, strategies for performing various calculations, and most importantly the limitations of quantum chemistry. If you really want to get into quantum chemistry, take my Chem 6321 course next Fall.
We will have homework projects and a final ``poster'' session which will occur during the time scheduled for the final exam. All homework will be submitted on-line either via email or by uploading to a FTP site I will set up on one of my group's computers.
As I mentioned in class, there is no formal due date to the homework. When you've completed the blue parts, you should upload these to your account on k2.chem.uh.edu and put these into your "Shared" directory. Then, send me an email noting that you have submitted the the homework exercise. I will also copy the homework exercises into your directory on k2.chem.uh.edu. If your computer is capable (I know Mac's can do this, perhaps windows can as well.) you can mount your home directory as a remote disk onto your desktop. That way you can easily move files back and forth. Else, use ftp.