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Atkins & de Paula: Physical Chemistry for the Life Sciences

Part IV (Chapters 13-14)

Databases

BioMagResBank www.bmrb.wisc.edu
A database for NMR spectroscopists working on proteins, peptides, and nucleic acids.

CRC Handbook of Chemistry and Physics www.hbcpnetbase.com
, Sections 8-10, and 12. Data may be accessed after purchasing a personal or institutional subscription. Sections 10 and 12 contain data on optical properties of laser materials.

Enhanced NMR Periodic Table www.chem.tamu.edu/services/NMR/periodic
Useful database of the magnetic properties of nuclei that may be used in NMR spectroscopy.

Harvard-Smithsonian Center for Astrophysics Atomic & Molecular Databases cfa-www.harvard.edu/amdata/ampdata/amdata.shtml
Compilation of data and other links of interest to spectroscopists and astrophysicists.

NIST Chemistry WebBook webbook.nist.gov/chemistry
Contains databases of electronic and vibrational spectra.

NIST X-ray Photoelectron Spectroscopy Database srdata.nist.gov/xps
This database gives easy access to the energies of many photoelectron and Auger-electron spectral lines. An interactive utility allows the user to search by element, line type, line energy, and many other variables.

Radiation Chemistry Data Center at Notre Dame allen.rad.nd.edu/icabr/RCDC.html
Very useful compilation of photochemical data.

Spectral Database System for Organic Compounds www.aist.go.jp/RIODB/SDBS/menu-e.html
A database system for organic compounds including NMR, FT-IR, Raman, and ESR spectra.

Software

ArgusLab www.planaria-software.com
Freeware that performs molecular orbital calculations and simulations of vibrational spectra with a reasonably powerful graphical user interface.

ComSpec3D www2.chemie.uni-erlangen.de/services/vrmlvib/index.html
Interactive software that simulates the infrared absorption and Raman scattering spectra of molecules containing main group elements.

WebMO www.webmo.net
Freeware that provides a graphical user interface for popular electronic structure software (such as GAUSSIAN, GAMESS, and MOPAC). The computational engine must run on a UNIX server, but the WebMO interface allows for users to generate input and obtain output from any networked computer. Depending on the capability of the server application, vibrational and electronic spectra may be simulated.

Tutorials

GAMMA General NMR Tutorials http://gamma.ethz.ch/tutor/gennmr/index.html
A series of NMR and EPR tutorials, including interactive applets for the simulation of spectra.

Operation of a HeNe Laser phys.educ.ksu.edu/vqm/html/henelaser.html
Interactive simulation of a HeNe laser. Requires the Shockwave plug-in.