Saturday, March 18, 2006

Physical Chemistry Online Resources

Physical Chemistry

*Literature Guides
*Treatises, Monographs, and Advanced Textbooks
*Physicochemical Calculations
*Physicochemical Properties and Data Compilations
**Physical Property Data
**Azeotropes and Solutions
**Crystallography
**Electrochemistry
**Spectroscopy
**Thermochemical and Thermophysical Data

*Literature Guides

MolData - Physical Chemistry
http://pages.pomona.edu/~wsteinmetz/PChem.htm
Links to General Information, Fundamental Constants, Nuclear Chemistry, Quantum Mechanics, Spectroscopy, Statistical Mechanics, Thermodynamics, Chemical Kinetics, Molecular Modeling, Experimental Physical Chemistry, Access to the Chemical Literature, Crystallography and Solid State Chemistry.

*Treatises, Monographs, and Advanced Textbooks

JCE LivTexts: Physical Chemistry [Quantum States of Atoms and Molecules]
http://www.jce.divched.org/jcedlib/livtexts/pchem
A digital living text book on quantum mechanics as it relates to spectroscopy, electronic structure and molecular properties.

Wavelet Tutorial
http://engineering.rowan.edu/~polikan/WAVELETS/WTtutorial.html
In four parts: Overview; Why Wavelet Transform, Fundamentals; the Fourier Transform, Multiresolution Analysis ... Continuous and Discrete Wavelet Transforms.

*Physicochemical Calculations

Molecular Structure Calculations
http://www.colby.edu/chemistry/webmo/mointro.html
Molecular orbital results for a wide variety of compounds giving calculated bond lengths, angles, atomic charges, dipole moment, bond orders, and molecular orbital energies.

Computational Chemistry Comparison and Benchmark DataBase
http://srdata.nist.gov/cccbdb/
Experimental and computational thermochemical data for a selected set of 684 gas-phase atoms and molecules.

Conversion Factors
www.google.com/help/features.html#calculator
The Google search box is also a scientific calculator for trig functions, unit conversions. For example enter: 500 calories in Joules.

Data & Property Calculation Websites
http://tigger.uic.edu/~mansoori/Thermodynamic.Data.and.Property_html
An extensive listing of web links to Data Sites, Calculation / Program Download Sites, Organizations and Bibliographies.

*Physicochemical Properties and Data Compilations

**Physical Property Data

Atomic Radii Tables
http://www.monroecc.edu/wusers/flanzafame/PerRadii.pdf
A periodic table with values for Atomic Radii in picometers.

Atomic and Molecular Orbitals
http://www.shef.ac.uk/chemistry/orbitron
A gallery of atomic and molecular orbitals.

[Critical] Properties of Various Gases
http://www.flexwareinc.com/gasprop.htm
A listing by molecular formula with chemical name, molecular weight, critical pressure and critical temperature for several hundred gases.

Enhanced NMR Periodic Table
http://www.chem.tamu.edu/services/NMR/periodic/index.shtml
A periodic table with links to atomic & isotope properties, and ionic states.

FACT (Facility for the Analysis of Chemical Thermodynamics)
http://www.crct.polymtl.ca/fact/index.php
A wide variety of evaluated and optimized thermodynamic databases for inorganic systems.

Finding Physical and Chemical Properties
http://www.library.vanderbilt.edu/science/property.htm
An extensive listing of over 100 categories of text and internet resources (Activation Energies -- Young's Modulus) with a listing of Property Compilations on the Internet.

**Azeotropes and Solutions

IUPAC-NIST Solubility Data Series Database
http://srdata.nist.gov/solubility
A database that includes over 55,000 solubility measurements for about 1300 chemical substances and 4,850 systems. Searchable by volume titles, CAS RN, MF, Chemical Name and Author.

**Crystallography

American Mineralogist Crystal Structure Database
http://rruff.geo.arizona.edu/AMS/amcsd.php
A database that includes every crystal structure published in the four major mineralogical research journals. Searchable with mineral names, authors, chemical elements, cell parameters and symmetry or diffraction patterns.

Cambridge Structural Database - Tutorial
http://stanley.chem.lsu.edu/webpub/7770-Lecture-5-Cambridge-Crystal-Database.pdf
An extensive tutorial on the CSD with search examples and a link to the Conquest online documentation.

Crystallography Links
http://www.iumsc.indiana.edu/usefulLinks/crystalLinks.html
Web links to soceties, databases, software, techniques, etc.

Crystallography Online
http://journals.iucr.org/cww-top/crystal.index.html
Links to current and internet-based information concerning crystallography maintained by the IUC.

Crystallography Open Database
www.crystallography.net
A database of CIFs containing unit cell parameters, coordinates and (when available) atomic displacement parameters (etc.).
CIF is a data file conformant to the file syntax defined at http://www.iucr.org/iucr-top/cif/spec/index.html

Crystallography Subject Guide (Stanford University)
http://library.stanford.edu/depts/swain/help/subjectguides/crystallography.html
Both Library and internet resources on crystallography.

Interactive Tutorial about Diffraction
http://www.uni-wuerzburg.de/mineralogie/crystal/teaching/teaching.html
"... a pictorial guide to crystal structures and their Fourier transforms useful for teaching diffraction physics."

Notes on Individual Crystallographers - History of Crystallography - People
http://www.iucr.ac.uk
An alphabetical listing with award information or obituraries.

Reciprocal Net: Common Molecules
http://www.reciprocalnet.org/edumodules/commonmolecules/index.html
Individual molecule pages provide information and a java applet (miniJaMM) to view and rotate elements, Ions and Simple Molecules, Materials and Technology, Biochemical Molecules, Minerals and Gems, Environmental Molecules.

X-ray Crystallography Research Guide (U. Wisconsin-Madison)
http://chemistry.library.wisc.edu/instruction/xraycrystallography.htm
Links to resources ... Repositories/Databases, Online Learning, Organizations, Books & Reference Works, Selected Journals, Journal Databases & Glossary.

**Electrochemistry

Electrochemical Science and Technology Information Resource (ESTIR)
http://electrochem.cwru.edu/estir/
This site contains categorized electrochemistry information (Electrochemistry and related subjects on the Internet, Public domain information on the Internet, Popular science information, Graduate schools, Review chapters, Proceedings volumes, Books, Scientific/technical societies, Scientific/technical journals and book series, Handbooks, bibliographies, Nomenclature, standards & Meetings and short courses. Additional links include both the Electrochemistry Dictionary and Electrochemistry Encyclopedia.

**Spectroscopy

The Science of Spectroscopy
http://scienceofspectroscopy.info/wiki/index.php?title=Main_Page
Wiki encylcopedic entries on; Applications (microwaves), Techniques (infrared), and Theory (fluorescence).

**Thermochemical and Thermophysical Data

CODATA Key Values for Thermodynamics
http://www.codata.org/resources/databases/key1.html
The table includes the standard enthalpy of formation at 298.15 K, the entropy at 298.15 K, and the quantity H°(298.15 K) - H°(0) for key chemical elements and compounds.

Thermodex: An Index of Selected Thermodynamic and Physical Property Resources
http://www.lib.utexas.edu/thermodex/
Thermodex is a searchable database that allows linking of compound classes to properties (e.g. viscosity -- hydrocarbons) and retrieves a list of handbooks (mostly print) that contain this data.

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