rdf-syntax-grammar
mods:
  schema location: http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
  title info:
    title: Computational thermochemistry
    sub title: prediction and estimation of molecular thermodynamics
  name:
    name part: Irikura, Karl K.
    name part: 1963-
  name:
    name part: Frurip, David J.
  name:
    name part: American Chemical Society
    name part: Division of Computers in Chemistry.
  name:
    name part: American Chemical Society
    name part: Meeting
    name part: (212th : 1996 : Orlando, Fla.)
  type of resource: text
  genre: bibliography
  genre: conference publication
  genre: Electronic books.
  genre: Congress
  genre: proceedings (reports)
  genre: Conference papers and proceedings
  genre: Congresses.
  genre: Conference papers and proceedings.
  genre: Actes de congrès.
  origin info:
    place:
      place term: dcu
    place:
      place term: Washington, DC
    publisher: American Chemical Society
    date issued: ©1998
    date issued: 1998
    issuance: monographic
  language:
    language term: eng
  physical description:
    form: remote
    extent: 1 online resource (x, 470 pages) : illustrations
  table of contents: Computational thermochemistry / Karl K. Irikura and David J. Frurip -- Current status of group additivity / S.W. Benson and Norman Cohen -- Estimation of enthalpies of formation of organic compounds at infinite dilution in water at 298.15 K: a pathway for estimation of enthalpies of solution / Eugene S. Domalski -- Estimating phase-change enthalpies and entropies / James S. Chickos, William E. Acree, Jr., and Joel F. Liebman -- Estimation of the enthalpies of formation of organic compounds in the solid phase: the study of 2-acetoxybenzoic acid (aspirin) and its isomers / Hussein Y. Afeefy and Joel F. Liebman -- Electrostatic-covalent model parameters for molecular modeling / R.S. Drago and T.R. Cundari -- Molecular mechanics in computational thermochemistry / Donald W. Rogers -- Thermochemistry from semiempirical molecular orbital theory / Walter Thiel.
  table of contents: Bond-additivity correction of ab initio computations for accurate prediction of thermochemistry / Michael R. Zachariah and Carl F. Melius -- Computational methods for calculating accurate enthalpies of formation, ionization potentials, and electron affinities / Larry A. Curtiss and Krishnan Raghavachari -- Calculating bond strengths for transition-metal complexes / Margareta R.A. Blomberg and Per E.M. Siegbahn -- Calibration study of atomization energies of small polyatomics / Jan M.L. Martin -- Complete basis-set thermochemistry and kinetics / George A. Petersson -- Computational thermochemistry and transition states / Joseph L. Durant -- Modeling free energies of solvation and transfer / David J. Giesen [and others].
  table of contents: Practical chemistry modeling applied to process design studies / J.T. Golab and M.R. Green -- Implementation and application of computational thermochemistry to industrial process design at the Dow Chemical Company / David J. Frurip, Nelson G. Rondan, and Joey W. Storer -- Ab initio calculations for kinetic modeling of halocarbons / R.J. Berry, M. Schwartz, and Paul Marshall -- Use of density functional methods to compute heats of reactions / Peter Politzer and Jorge M. Seminario -- Periodic trends in bond energies: a density functional study / Tom Ziegler -- Software and databases for thermochemistry / David J. Frurip and Joey W. Storer -- Essential statistical thermodynamics / Karl K. Irikura -- Worked examples / Karl K. Kirkura and David J. Frurip -- Glossary of common terms and abbreviations in quantum chemistry / Karl K. Irikura.
  note: Karl K. Irikura, editor, David J. Frurip, editor.
  note: Title from PDF title page (ACS publications, viewed August 24, 2009).
  note: "Developed from a symposium sponsored by the Division of Computers in Chemistry at the 212th National Meeting of the American Chemical Society, Orlando, Florida, August 25-29, 1996."
  note: Master and use copy. Digital master created according to Benchmark for Faithful Digital Reproductions of Monographs and Serials, Version 1. Digital Library Federation, December 2002. http://purl.oclc.org/DLF/benchrepro0212 MiAaHDL
  note: digitized 2010 HathiTrust Digital Library committed to preserve pda MiAaHDL
  note: Includes bibliographical references and index.
  note: English.
  subject:
    name:
      name part: Dow Chemical Company
  subject:
    topic: Thermochemistry
    topic: Mathematical models
    genre: Congresses
  subject:
    topic: Mathematical models
  subject:
    topic: Thermodynamics
  subject:
    topic: Thermochemistry
  subject:
    topic: Models, Theoretical
  subject:
    topic: Entropy
  subject:
    topic: Aspirin
    topic: analysis
  subject:
    topic: Models, Molecular
  subject:
    topic: Metals
    topic: analysis
  subject:
    topic: Kinetics
  subject:
    topic: Chemical Phenomena
  subject:
    topic: Databases, Chemical
  subject:
    topic: Software
  subject:
    topic: Thermodynamics
  subject:
    topic: Terminology
  subject:
    topic: Thermochimie
    topic: Modèles mathématiques
    genre: Congrès
  subject:
    topic: Modèles mathématiques
  subject:
    topic: Logiciels
  subject:
    topic: Thermodynamique
  subject:
    topic: mathematical models
  subject:
    topic: software
  subject:
    topic: thermodynamics
  subject:
    topic: SCIENCE
    topic: Chemistry
    topic: Physical & Theoretical
  subject:
    topic: Thermodynamics
  subject:
    topic: Mathematical models
  subject:
    topic: Thermochemistry
    topic: Mathematical models
  subject:
    topic: Thermochimie
    topic: Modèles mathématiques
  subject:
    topic: computational thermochemistry
  subject:
    topic: molecular thermodynamics
  subject:
    topic: ACS
  classification: QD510 .C66 1998b
  classification: 541.3/6/0113
  classification: W5 C738 1998
  classification: SCI013050
  related item:
    title info:
      title: Computational thermochemistry
    origin info:
      publisher: Washington, DC : American Chemical Society, ©1998
    identifier: (DLC) 97052708
    identifier: (OCoLC)38147863
  related item:
    title info:
      title: ACS symposium series ; 677
  identifier: 9780841216419
  identifier: 084121641X
  identifier: 0841235333
  identifier: 9780841235335
  identifier: http://proxy.library.tamu.edu/login
  record info:
    record content source: MUU
    record creation date: 090825
    record change date: 20241009195858.2
    record identifier: in00005505912
    language of cataloging:
      language term: eng