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An Assessment of the National Institute of Standards and Technology Chemical Science and Technology Laboratory Fiscal Year 2009 (2009) / Chapter Skim
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4 Chemical and Biochemical Reference Data Division
Pages 19-24

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From page 19...
... and utilization (combustion modeling) ; global climate change (atmospheric chemistry of global warming gases and aerosols, and possibly carbon cap-and-trade metrics)
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From page 20...
... Computational Chemistry Group The Computational Chemistry Group has evolved into a group that provides essential information to support the experimental programs in the Combustion and Kinetics Group as well as providing the fundamental data and theoretical support to the data analysis groups doing fluid simulation studies in Boulder. The group has many overarching responsibilities in the Chemical and Biochemical Reference Data Division.
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From page 21...
... The production of a database for the pyrolitic decomposition of all linear hydrocarbons is a major contribution. The atmospheric chemistry of global warming gases, especially their reactions with OH, must be modeled accurately in order to predict global climate.
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From page 22...
... Scientists should be an integral part of the design effort so that research can be carried out safely and efficiently in compliance with modern standards. OBJECTIVES AND IMPACT The expressed goals of the Chemical and Biochemical Reference Data Division include the following: Provide databases on the properties, thermodynamics, reactivity, and rate constants for chemical species, from atoms and small molecules to biological molecules and nanoparticles; Distribute electronic databases and software in a manner that is convenient to NIST's customers; Establish validated databases for peptides and proteins to enhance proteomics research and development; Use theory and experiment to improve the understanding of the underlying physics and chemistry of peptide ion fragmentation in order to provide more robust procedures for inferring the identity of a peptide ion from the masses and abundances of its fragments; 22
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From page 23...
... The Computational Chemistry Database is an important resource for researchers. It has become an essential database of computational chemical information for many chemical species for which experimental data are lacking.
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From page 24...
... An information technology policy change at the NIST level is required in order to prevent interruptions to the servers that support the databases and WebBook. The Computational Chemistry Database should be integrated with the WebBook database.
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Key Terms

  • computational chemistry
  • global warming
  • biochemical reference
  • data division
  • chemical reference

  • chemical species
  • atmospheric chemistry
  • warming gases
  • chemistry database
  • rate constants

  • chemical information
  • chemical property
  • combustion engines
  • industrial process
  • property information

  • provide databases
  • reaction rate
  • theoretical support
  • alternative fuels
  • webbook database

  • process design
  • computational chemical
  • chemical kinetics
  • quantitative chemical
  • chemical science

  • chemical identifier
  • international chemical
  • combustion temperatures
  • accurate fundamental
  • provide accurate


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