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Computational thermochemistry : prediction and estimation of molecular thermodynamics

Author: Karl K Irikura; David J Frurip; American Chemical Society. Division of Computers in Chemistry.; American Chemical Society. Meeting
Publisher: Washington, DC : American Chemical Society, ©1998.
Series: ACS symposium series, 677.
Edition/Format:   eBook : Document : Conference publication : EnglishView all editions and formats
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Genre/Form: Electronic books
Conference papers and proceedings
Congresses
Additional Physical Format: Print version:
Computational thermochemistry.
Washington, DC : American Chemical Society, ©1998
(DLC) 97052708
(OCoLC)38147863
Material Type: Conference publication, Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: Karl K Irikura; David J Frurip; American Chemical Society. Division of Computers in Chemistry.; American Chemical Society. Meeting
ISBN: 9780841216419 084121641X
OCLC Number: 433155669
Language Note: English.
Notes: Title from PDF title page (ACS publications, viewed Aug 24, 2009).
"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."
Reproduction Notes: Electronic reproduction. [S.l.] : HathiTrust Digital Library, 2010. MiAaHDL
Description: 1 online resource (x, 470 pages) : illustrations.
Details: 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.
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. 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]. 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.
Series Title: ACS symposium series, 677.
Responsibility: Karl K. Irikura, editor, David J. Frurip, editor.

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