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Theoretical & Computational Chemistry Web Sites

  • Symmetry Resources at Otterbein College
    The resources contained within this web site are designed to help students learn concepts of molecular symmetry and to help faculty teach concepts of molecular symmetry. Resources include a tutorial, a gallery illustrating symmetry operations, and a quiz.
  • American Chemical Society : Computers in Chemistry Division
    Has a directory of resources including lists of commercial and open source software, datasets, and tips on publishing and presenting your work.
  • Theoretical Chemistry : A Self-Guided Introduction for College Students
    This web site is intended to provide college science majors with a brief introduction to the field of theoretical chemistry, both in a historical context and as it is practiced today. It is also designed to offer practicing chemists and other scientists perspective about how this field can impact their own.
  • CCCBDB Computational Chemistry Comparison and Benchmark Database
    The CCCBDB contains links to experimental and computational thermochemical data for a selected set of 788 gas-phase atoms and molecules as well as tools for comparing experimental and computational ideal-gas thermochemical properties.

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Physical Chemistry Web Sites

  • Fundamental Physical Constants from NIST
    Listing of constants used in physical chemistry calculations.
  • Chemical Physics Preprint Database
    Database of not-yet-published articles shared among researchers in chemical physics / physical chemistry.
  • CODATA Key Values for Thermodynamics
    Establish internationally agreed values for the thermodynamic properties of key chemical substances, mostly elements, ions, and simple compounds from The Committee on Data for Science and Technology.
  • ThermoDex
    An index of Selected Thermodynamic and Physical Property reference books. Choose a property and a type of compound, and ThermoDex will tell you a book that may have the data you need. Note: based primarily on the holdings at U Texas at Austin, the University of Toledo may not have all of these books.
  • Crystallography Teaching pamphlets
    A series of pamphlets from the International Union of Crystallography that provide tutorials on symmetry, diffraction, and crystallography.
  • Online Dictionary of Crystallography
    Dictionary maintained at the International Union of Crystallography. Extensively cross referenced, the definition require some knowledge of the subject to understand.
  • Bilbao Crystallographic Server
    Tools and utilities for crystallography computations.
  • CrystalEye
    The aim of the CrystalEye project is to aggregate crystallography from web resources (primarily supplementary data to articles on publishers web sites), and to provide methods to easily browse, search, and to keep up to date with the latest published information.
  • American Chemical Society: Division of Physical Chemistry
    Homepage of this ACS division, including theoretical and biophysical chemistry subdivisions.
  • Journal of Physical & Chemical Reference Data Monographs & Supplements
    Large reviews of physical, thermodynamic, and electronic data published in JPCRD.

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