Chapter 5, 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.
  The new version (1996) is called "A Laboratory Book of Computational Organic Chemistry", with 81 exercises.
• 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 Darmstadt.

• 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 Bögel'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
  • General

    Program for Teaching Chemistry on the World Wide Web

    Symposium held at ACS meeting, New Orleans, March 24-25, 1996

  • Organic Chemistry
    Organic Chemistry Resources
    An intuitive internet resource guide for synthetic organic chemists
    Web-sters Organic Chemistry
    By Professors Nick Turro (Columbia University) and Ron Rusay (Diablo Valley College/ UC Berkeley).
• Yahoo general chemistry index,