Literature and pointers to WWW sites
Literature:
- T. Clark, A Handbook of Computational Chemistry, Wiley 1985.
Although
more than 10 years old, still very useful for introductory reading because of
the general approach.
- A. Hinchliffe, Modelling Molecular Structures, Wiley 1995, can be
considered the successor of the book by Clark. Less MM, more QM.
- W. Hehre et al., Experiments in Computational Organic Chemistry.
A
publication of Wavefunction Inc., the makers
of Spartan, a package which combines many of the items mentioned in this
course: drawing, MM minimization, AM1/PM3, ab initio code, visualization of
results, etc.
A newer version (1996) is called "A Laboratory Book of
Computational Organic Chemistry", with 81 exercises.
In 1998 appeared The
Molecular Modelling Workbook for Organic Chemistry.
- J.B. Foresman and A. Frisch, Exploring Chemistry with Electronic Structure
Methods.
Published by Gaussian, Inc., with examples that can also be
transferred to other programs.
- J.J.P. Stewart, MOPAC manual.
This manual contains comprehensive
descriptions of many of the subjects mentioned in computational chemistry. Version 6.0
is available at the Ohio Supercomputer Center gopher site and in .
MOPAC 2002 Manual
WWW sites:
- Jeffrey Gosper at Brunel maintains a page
with many computational examples for teaching purposes. PC users should
consider his program Re_view for visualizing MOPAC (incl. grid and irc
calculations) output.
- A program for obtaining and visualizing computational data on the PC is StrukEd,
developed by Dr. Horst B�gel's group at the University of Halle-Wittenberg.
- MovieMol is
a visualization package, running on a range of platforms. This page gives an
overview of 'competing' packages as well.
- In Chapter 3, we incorporated a link to Mike Colvin's ab initio quantum
chemistry pages and his description of solvation
models.
- Ed Moret, Utrecht University, compiled a hyper-glossary of
terminology in computational chemistry.
- The Cambridge University Silicon Graphics Teaching Lab.
- The NIH Guide to Molecular
Modeling
- Overview Global Instructional
Chemistry, courses on the Web, chemistry in general.
- Check also the useful links provided by the Australian CAUT project. The project is now
called ACCVIB, and for 'members only'.
- Computational chemistry overview in
Berlin,
- The AIChE Discussion Group "Computational Chemistry in Chemical
Engineering" maintains a useful collection of links in
this field.
- Ohio Supercomputer Center computational chemistry archives
- Virginia Polytechnic Chemistry
Department with several courses using multimedia,
- From Geneva, representation
of molecular models, rendering techniques.
- See a separate note on
chemical MIME types in this course, containing links to the Web literature on
this subject.
- Overview of other sites with supplementary material on web pages.
- Organic chemistry
- Organic
Chemistry 220
- A complete course, by Dr. Roberta Kleinman, Lock Haven University of
PA and Dr. Brian Coppola, University of Michigan-Ann Arbor.
- Organic
Chemistry 331
- Like the previous, by Prof. Patricia Shapley, University of Urbana,
Ill.
- Okanagan
University College (Canada),
- Site and very nice models created by Dr. Dave Woodcock.
- Organic
Chemistry OnLine
- Paul R. Young, University of Illinois at Chicago.
- MathMol library
- Just the structures, gif, vrml or pdb format.
- ACD Interactive Lab
- Java structure drawing and property prediction.
- Computational chemistry
- ACCVIP project,
formerly CAUT.
- Australian Computational Chemistry via the Internet Project,
restricted, one demo available (MO theory, Huckel calculations via form),
extensive list of links.
- Inorganic chemistry
- Coordination
Chemistry
- Dr. R.J. Lancashire, UWI, Mona, Jamaica.
- gif's, 3D orbitals in java.
-
- Physical chemistry
- Chemistry
Visualized
- Slides and animations, from the Senses Bureau at the University of
California, San Diego (Wilson lab.)
- Gif's. Slow, didn't check all the pages.
- Sites with links, no 'real' applications
- Yahoo general chemistry
index,