I have been teaching comp chem at the high school level for several years now, a full semester course. We deal with theoretical aspects (semi-empirical, ab initio, DFT, etc.) as well as the use of specific tools (Gaussian, MOPAC, etc.). Students learn how to use these tools to study a wide variety of problems.
I'm looking for others who are interested in sharing appropriate materials for this audience.
thanks, will look at the GAMESS stuff. I primarily use Gaussian, it's what I learned on, so I tend to "run home to mama" when faced with a computational problem in chemistry, and we use MOPAC for semi-empirical work.
I'm actually pretty confident that, for the kids at my level, there isn't particularly anything missing. I'm looking for more/different lab ideas and hoping that others might we wiling to look at my syllabus (attached), and tell me how close this might be to a university level course in comp chem.
Jan, thanks for the post....we're just finishing the fall comp chem semester (tomorrow, as a matter of fact), so I'll start looking for next year. Yep, we don't do a lot with correlation methods, which I think is a huge hole. I tend to ignore MM/MD stuff, but I also teach computational medicinal chemistry, and I do MM/MD stuff there, often with the same kids who took comp chem. I don't do ANYTHING with solvation methods, but I have the kids do a small "research" project at the end, and a surprising number of them look at these methods (I use "Exploring Chemistry with Electronic Structure Methods" as a supplementary book, and kids like the chapter in that book on solvation). This year was the first time we talked about point group symmetries, an omission that has bothered me for years.
In addition to Gaussian and MOPAC, I make heavy -- heavy -- use of Mathematica for all assignments and activities. It has really improved my course.
Your book should arrive any day, looking forward to it!
where is the best place to study computational chemistry at PhD level,
Asadollah, I'd be very interested in seeing some of your work, I'll do a literature search for your stuff. Also, if you have any interesting G03 INPUT FILES on nanostructures, getting copies of those would be spectacular. I give the kids some challenging input files so they can see some that are more complicated than the ones they generate themselves.
can you explain to me about DFT methode for predicting mechanism of reaction?
Try DFT from Parr and Yang or for an introduction to the theory try the DFT chapter from Levine of Quantum Chemistry
Try DFT from Levine as introduction. What is the benefit of DFT over other kind of calculations. Errol Lewars is good one to teach the DFT.
I'd like to mention article from j. Phys. Chem. B, year 2009, vol. 113, pages 13465-13475: Enzymatic Catalysis: The Emerging role of Conceptual Density Functional Theory
Saurabh let me tell you in the book I mentioned I think it shows enough arguments to use which theoretical method in what case and I think the book shows a neutral posture about DFT and HF calculations, whatever who cares! Lets start a new polemic in this stuff.
Advanced Methods and Applications in Chemoinformatics: Research ...
Eduardo Alberto Castro, A. K. Haghi - 2011 -
This book presents leading-edge research from around the world in this dynamic field Advanced Methods and Applications in Chemoinformatics:
I would like to share my a little experience:
The Avogadro program allows students to understand the essence of empirical calculation methods. In the case of semi-empirical and non-empirical methods, special attention should be paid to the preparation of an input files and interpretation of out files.
- Badges
- Science topic