MolData

PHYSICAL CHEMISTRY

The following are resources in Physical Chemistry:

1.     General Information

o    NIST maintains a large number of high quality, critical databases. Many are on the WWW for free and some of these are so useful that they have a citation on this page. Rather than provide links to everything that NIST covers, I refer you to the NIST's comprensive index of NIST Scientific Databases. The NIST Physics Laboratory Holdings by Element uses a clickable periodic table to provide access to datasets.

o    WebBook, which is maintained by the NIST, was originally a source of thermodynamic data (see below for more details) but data on a wide range of properties are now available. Webbook is the best source of data for the physical chemist.

o    NIST also provides access to a wide variety of tables of Physical Reference Data including spectroscopic, nuclear, and atomic data.

o    Wolfram Research, the developer of Mathematica, has developed Wolfram Alpha, a remarkable product billed as a “computational knowledge engine”.  The engine can perform calculations and yield data from its database that covers all areas of science.  For example, if one enters “ionization potential of oxygen”, one obtains all 8 ionization energies of atomic oxygen.

o    The National Physical Laboratory, the NIST of the United Kingdom, maintains as a service to the scientific community an on-line version of Kaye & Laby, Tables of Physical & Chemical Constants. This extensive compilation is similar in scope to the CRC Handbook of Chemistry and Physics.

o    AIST, the Japanese Agency of Industrial Science and Technology, has opened several subjects of its Research Information Data Base (RIO-DB) to the public. They plan to increase coverage in the future. The databases emphasize materials science and include topics such as the properties of ceramics, superconductivity, materials used in corrosive environments, phase diagrams,molecular spectroscopy constants, and properties of superfluids.

o    The Virtual Kinetic Laboratory maintained at the University of Utah is a collection of simulation software that spans all areas of physical chemistry.

o    The IEEE, the professional organization of electrical engineers, provides in its Engineering Web site which connects to IEEE Spectrum and llinks to current articles on all aspects of electrical engineering including materials and energy production.  It also has links to its extensive electronic library.  Check out its biography of one of its founders, Charles Proteus Steinmetz.

2.     Fundamental Constants

o    Properties of elementary particles are available in the HEPDATA or the LBL database.

o    Recently updated (1999) values of fundamental constants such as Avogadro's number and a discussion of the CODATA values are found in the NIST database.

o    The TCAEP Web site sponsored by the UK Institute of Physics has comprehensive, annotated pages devoted to constants, equations of physics, conversion factors, mathematical symbols, and SI units. Metric Conversions is another site for conversions between systems of units. Cristophe Berthold at the University of Geneva maintains the Versatile Unit Converter, another comparable utility.

o    The Institute of Chemistry at the Freie Universitaet Berlin also has a comparable page devoted to SI units. The page has links to other sources of information on SI units. The Free University of Berlin also has a related Web site which converts a measurement such as temperature from one set of units to another.

o    Steven Finch, a mathematician living in the Boston area, has assembled a Favorite Mathematical Constants Web site that provides information on 100 mathematical constants.

3.     Nuclear Chemistry

o    An on-line version of the Table of Isotopes and a host of other databases are provided by the Isotopes Project at the Lawrence Berkeley Laboratory

o    Brookhaven National Laboratory hosts its Table of Isotopes, an alternate source of useful data.

o    Oregon State University in Corvallis hosts the Living Textbook of Nuclear Chemistry, a set of links to tutorials, papers, and lab protocols related to the study of radioactivity.

o    Nuclear Pathways is a linked bibliography to sources dealing with all aspects of nuclear energy and nuclear weapons.

4.     Quantum Mechanics

o    Visualization of principles of Quantum Mechanics! Manual Joffre of the Ecole Polytechnique in Palaiseau, France has developed a rich set of Applets that illustrate fundamental ideas in quantum physics.

o    Michael Colvin at Lawrence Livermore National Laboratory provides likes to his tutorials on computational chemistry and molecular quantum mechanics.

o    NIST maintains the useful Computational Chemistry Comparison and Benchmark Database which is a collection of experimental and theoretical properties of 580 neutral gas-phase species. The properties include the energies, structures, and vibrational frequencies of the species. This is an excellent source of quantum mechanical calculations at various levels of theory, e.g. various basis sets.

o    The Pacific Northwest National Laboratory provides a library of Gaussian basis-set functions for ab initio calculations. The laboratory also maintains an extensive database of results of ab initio calculations. The database uses Java.

o    The Minnesota Database Collection maintained at the University of Minnesota is a collection of quantities such as energy, geometry, and barrier heights that have been calculated quantum mechanically.

o    Pseudopotentials for every element in the periodical table is provided by the University of Stuffgart.

o    Jurgen Brickmann's group provides representations of hydrogen atom orbitals. A VRML browser is required.

o    The Department of Physical and Analytical Chemistry at the Universidad de Oviedo provides the Spherical Harmonics Home Page which has graphical representations of the angular part of the wave function for all cases s (l=0) through f (l=3). The page is linked to a discussion of Legendre polynomials.

o    The Naval Research Laboratory maintains a database of electronic calculations on solids.

o    The Science Museum of London has prepared an instructive on-line display on the history of the discovery of the electron which includes biographical material on J. J. Thomson.

o    The Center for Scientific Computing in Espoo, Finland maintains RTAM, a bibliography dedicated to the relativistic theory of atoms and molecules. Lecture notes for a course on relativistic quantum chemistry given by Professor Pekka Pyykkv are available at a Helsinki site.

o    Lectures on quantum mechanics are provided by the Web site of the Center for Computational Quantum Chemistry of the University of Georgia.

o    QCLDB is a literature database on ab initio MO calculations published in the chemical literature since 1978. The database contains over 35,000 citations.

o    The Calvin College Department of Chemistry has produced a useful computational chemistry Web page that allows the user to perform on-line SCF calculations of two-electron molecules.

o    The group of Charlotte Froese Fischer at Vanderbilt University has assembled the MCHF/MCDHF Collection, a database of ab initio calculations on atoms. The Web site has a link to an applet that will run a calculation for an atomic system.

5.     Spectroscopy

o    Lasers and their applications are covered in a series of on-line tutorials maintained by the Lawrence Livermore National Laboratory.

o    The Pacific Northwest National Laboratory provides gas-phase infrared spectra in its Northwest-Infrared Library. There is a fee for the full data set for each compound. However, one may download for free a picture of the spectrum in pdf format.

o    Wavelengths and transition probabilities of atomic transitions and microwave data of molecules found in the interstellar medium are tabulated in the NIST database. NIST also provides a compendium of PES data on elements, the NIST X-ray Photoelectron Spectroscopy Database.

o    The JPL Molecular Spectroscopy database has an extensive library of microwave spectra.

o    Charles Evans and Associates provides a tutorial on Rutherford backscattering at its Web site.

o    The NMR Information Server maintained at SpinCore Technologies, Inc. is an excellent clearing house for information on NMR spectroscopy. The site includes a virtual NMR spectrometer.

o    The LBL lab has converted the X-ray Data Booklet, a compendium of informaiton on X-rays and their interaction with matter, into a Web format. A large collection of links of cources to data on atomic physics has been assembled by the Weizmann Institute.

o    Optical spectroscopists make heavy use of optics. The Photonics Dictionary is a comprehensive dictionary to terms encountered in optics.

o    NIST provides a critically assembled list with references of ionization energies of the elements.

o    The National Optical Astronomy Observatories in Arizona maintain Spectral Atlas Central, a collection of standardized atomic spectra commonly used for calibration, e.g. the output of an iron-argon lamp.

o    Scott Prahl of the Oregon Medical Laser Center maintains his Optical Properties Spectra site that provides data on the optical properties of an eclectic set of compounds such as hemoglobin, methylene blue, and water. Molar extinction coefficients are given as a function of wavelength. His site is linked to a NASA site that provides data for rare earth compounds.

o    If you wish to have access to the latest articles in spectroscopy journals published by Wiley, sing up for spectroscopyNOW.

o    The Encyclopedia of Laser Physics and Technology written by Ruedinger Paschotta of RP Photonics Consulting in Zuerich is an on-line tutorial with short explanations of 400 concepts in laser physics.

o    Pomona students in a course on molecular modeling have developed with the instructor the Web page Molecular Zoo. Molecular Zoo which is dedicated to the late E. Bright Wilson is a library of molecular structures. The entry for each molecule includes a discussion of the experimental determination of its structure via microwave spectroscopy and electron diffraction and the calculation of its structure via methods of molecular modeling. For each method, the page provides the structure in a format such as SYBYL mol2 or pdb.

6.     Statistical Mechanics

o    Cooper Union maintains an excellent page dedicated to Monte Carlo methods and related techniques in statistical mechanics. The page has an excellent collection of links to other sites.

o    Glenn Elert, a physics teacher at Milwood High School of Brooklyn College in New York City, has assembled the Chaos Hypertextbook, a collection of tutorials on chaos and fractals.

o    A knowledge of probability and statistics is a prerequisite for the mastery of statistical mechanics. Carleton College hosts Probability Web, a collection of links to all aspects of probability and statistics.

o    Professor Sharon-Hammes at Penn State University maintains a set of Interactive Demonstrations that illustrate principles of statistical mechanics as part of the Web page for his course on molecular modeling.

7.     Thermodynamics

o    The WebBook Web site of the NIST provides thermodynamic data (Cp, entropy, and enthalpy of formation) for over 5000 compunds. References are included. The site also has ionization potentials and appearance potentials for 12,000 compounds. The NIST updates WebBook and provides more data with each release. This site is an invaluable source of thermodynamic and spectral data.

o    NIST now provides on-line access to the JANAF Thermochemical Database, an extensive critically assembled compilation of data.

o    The CODATA (Committee on Data for Science and Technology) report of key values for thermodynamics is available on line. This table is a tabulation with confidence intervals of the key data upon which all the other values rest. The CODATA dataset is particularly useful as each datum has been critically evaluated for accuracy and consistency.

o    The Korean Thermophysical Properties Data Bank (KDB) provides thermodynamic data and physical proerties for selected single components and vapor-liquid phase data.

o    The NASA Glenn Research Center maintains the Chemical Equilibrium with Applications Web site. CEA is a source of software for thermodynamic calculations as well as data. Proferties are presented in fhe format of polynomials and coefficients.

o    Burcat's Thermodynamic Data with an Israeli mirror site is an electronic copy of the Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for Combustion. The database includes updates from the Active Thermochemical Tables. The Web site includes documents that explain the content and the format of the data. The NASA 9-coefficient polynomial format is used for the data.

o    The FACT project of the Centre de Recherche en Calcul Thermochimique of the Ecole Polytechnique de Montreal provides on-line access to thermodynamic data of species. The inclusion of data on electrolyties and ionic species makes this site particularly useful. The Reaction page is the most useful as it yields data for a reaction or a single compound if the name of one chemical species is entered.

o    Mark S. Ghiorso of the Department of Geological Sciences at the University of Washington has dveloped the MELTS Supplemental Calculator that calculates thermodynamic data as a function of temperature, pressure, and composition for geological systems, e.g. feldspar.

o    Quest Consultants provides thermodynamic data useful in handling phase transitions. The data are given as a function of temperature and pressure for single components and mixtures.

o    Extensive data on the physical and thermodynamic properties of solvent are available at the SOLV-DB Web site which is maintained by the National Center for Manufacturing Sciences.

o    You can download a demonstration version of EQS4WIN from Mathtrek Systems. EQS4WIN is a PC-Windows package which calculates equilibrium concentrations for a wide range of chemical species. You are limited to 5 compounds and 2 elements in the demonstration version. Both the demonstration and the full versions contain the JANAF thermochemical database. With EQS4WIN, you can obtain the standard Gibbs free energy of formation as a function of temperature for any compound in the JANAF database.

o    The GRI-Mech site at Berkeley provides thermodynamic data at 298 K and variable temperature of selected small molecules (e.g. 1-3 heavy atoms) and radicals, e.g. CN(g).

o    Matthias Gottschalk of GFZ (GeoForschungsZentrum in Potsdam, Germany) has prepared a critically assembled database of thermodynamic data for rock-forming minerals.

o    The Biomaterials Properties Database at the University of Michigan contains extensive tables of physical properties of substances used in medicine.

o    The Binding Database maintained at the University of Maryland is a collection of binding constants. Recently, binding affinities of HIV protease inhibitors have been added to the database.

o    If you're willing to dig a bit, Professor Mansoori at the University of Illinois-Chicago has an extensive collection of links to sources of thermodynamic data and programs and educational sites.

o    Frank Lambert, Professor Emeritus at Occidental College, gives his own perspective on the broader implications of thermodynamics in his in his page dedicated to the Second Law. His outlook has been influenced by Norm Craig of Oberlin and the author of Entropy Analysis. Frank's approach is recommended to students who ask "What does all of this mean?"

o    Greg Finn of Brock University has prepared a useful tutorial on phase diagrams as part of his petrology course.

o    Roland Gunesch has developed a Web site on entropy and has organized links to a wide range of material.

o    Thermodynamic data on proteins are available at two Web sites: the NIST Standard Reference Database 74, Thermodynamics of Enzyme-Catalyzed Reactions and ProTherm, a Thermodynamic Database for Proteins and Mutants.

o    JESS, the Joint Expert Speciation System, is maintained at Murdoch University of Western Australia and provides thermodynamic and kinetic data on species present in aquatic systems. Click on the Species box to discover what species are covered in the database. The Reactions section of the Web site provides actual data for reactions. the Electrolytes section provides information on the properties of electrolystes.

o    The Simetric web site provides steam tables in SI units. Dig around and you will also find excellent sets of of conversion factors and tables of densities of common substances.

o    The LIPIDAT database at the Ohio State University is a source of thermodynamic data such as phase diagrams for lipids.

o    The DIPPR 801 database is an alternate source of critically assembled data.

o    The SPARC Online Calculator uses an algorithm developed at the University of Georgia to estimate a range of thermodynamic properties including hydration energies and pKa's. One provides the SMILES formula to identify the compound.

o    The Engineering Toolbox provides a wealth of information used by the chemical engineer. The information includes thermodynamic data such as steam tables, the physical properties of materials, and values of thermodynamic state functions.

o    The Pennsylvania's Department of Environmental Protects maintains the Chemical and Physical Properties Database, a compilation of chemical and physical properties of substances involved in waste management.

o    The U.S. Environmental Protection Agency maintains SPARC. SPARC estimates physical properties useful in environmental analysis, e.g. solubility, of a select list of hydrocarbons and oxygenated additives.

o    NCMS, the National Center for Manufacturing Science, maintains Solv-DB, an extensive database with chemical, physical, and environmental data on a large list of solvents.

o    The Australian government supports the Virtual Centre for Geofluids and Thermodynamic Data which provides the FreeGS Calculator. the calculator generates thermodynamic data for species in the center's database.

o    The Japanese National Institute for Materials Science (NIMS) as part of its Mits(Materials Information and Technology solutions)program maintains the NIMS Materials DB, an extensive database with information on the properties and thermodynamics of materials.

o    The Chemistry page of the Wolfram/Alpha Computational Knowledge Engine provides access to properties of elements and compounds and performs a range of chemical calculations.

8.     Chemical Kinetics

o    NIST now provides the NIST Chemical Kinetics Database on the Web. Start here for rate constants of gas-phase radical reactions.

o    NIST also hosts the Solution Kinetics Database, a WWW version of NIST Standard Reference Database 40. The database is dedicated to kinetics of solution-phase reactions involving radicals.

o    The Notre Dame Radiation Chemistry Data Center maintains the RCDC Kinetics Database, a comprehensive, critical database of kinetic data including rate constants and reduction potentials for elementary reactions involving radicals.

o    Try out Cal Tech's Thermo Chemical Calculator which performs kinetic and thermodynamic calculations for the gas-phase system which you select. The utility emphasizes combustion reactions.

o    The GRI-Mech site at Berkeley also has selected kinetic rate constants and parameters for reactions involving the species included in their database (vide supra).

o    The Center for Environmental Kinetics Analysis at Pennsylvania State University hosts ChemXseer, an on-line digital library and database with an emphasis on the kinetics of substances found in the environment.

9.     Molecular Modeling

o    The CAUT Computational Chemistry Project has assembled a list of WWW resources in computational chemistry and molecular modeling.

o    On-line tutorials in molecular modeling are available at Cambridge University or at the NIH. The latter resource requires Netscape Version 2.01 or later.

o    AMBER is a molecular-mechanics program is used to predict the structures of proteins and was developed at the University of California-San Francisco. Their Web site has a discussion of their force field included with their sales pitch.

o    The MacKerell group at the University of Maryland school of Pharmacy is actively involved in developing parameters for the force field of CHARMM and makes these parameters available on their Web site.

o    Looking for that manual so that you can use MM2 or some other modeling program. Before you give up, check the ANTAS home page which also has a useful collection of links to all areas of molecular modeling.

o    Henry Rzepa at Imperial College maintains a Web course on Molecular Modelling which is worth mining for resources and examples.

o    For information on force field parameters, consult the Royal Institution's Database of Published Interatomic Parameters.

10. Experimental Physical Chemistry

o    The Omega site provides in its technical reference section reference data and discussions of the measurement instruments in its product line, e.g. transducers, thermocuples, etc.

o    After 1 January 1999, the Physics Department of Dalhousie University will make available the Virtual Laser Laboratory, an interactive introduction to the use of lasers in the lab.

11. Access to the Chemical Literature

o    Paul Ginsparg has maintained arXiv , a library of preprints of articles in all areas of physics including chemical physics and quantum mechanics. The articles are in postscript (.ps) format.

o    Brown University and Los Alamos National Laboratory maintain a library of preprints of research in physical chemistry.

o    NASA operates a Technical Report Server. Happy hunting for the needle in the haystack. The Server searches a very large database of articles.

12. Crystallography and Solid State Chemistry

o    The University of Wuerzburg maintains the Pictorial Guide to Crystal Structures and their Fourier Transforms. The site provides interactive simulations that provide insight into the determination of crystal structures and the properties of the Fourier transform.

o    James Holton at the University of California-Berkeley has assembled a set of digital movies devoted to issues in X-ray crystallography such as resolution. He has also developed Elves, a Web page on processing of X-ray data.

o    Bernhard Rupp has created Crystallography 101, a very complete WWW site dedicated to X-ray crystallography. It includes extensive information on the acquisition and interpretation of data as well as topics such as space groups.

o    Michael Swaya, a crystallographer at UCLA, maintains the Crystallographer's Companion, a collection of tutorials on the art of crystallography. How to handle twinning is the theme of one of the tutorials.

o    The Scintag WWW site has a useful tutorial on the use of powder X-ray diffraction. Click on the Learn button to access the page.

o    Superconductivity, a page maintained by Joe Eck as a hobby, is a useful collection of information and links relating to all aspects of the phenomenon of superconductivity.

o    Roger Nix of Queen Mary College has developed An Introduction to Surface Chemistry, a well illustrated tutorial on the subject.

o    The mathematics of packing informs the science of crystallography. Ron Graham at UC-SB has developed Packomania which is devoted to the mathematical results in the field.

o    Link to the Fermi Surface Database for a graphical presentation of Fermi surfaces of over 40 metals.

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last updated, 29 September 2013