http://www.loc.gov/mods/v3 http://www.loc.gov/standards/mods/v3/mods-3-2.xsd
prediction and estimation of molecular thermodynamics
1 online resource (x, 470 pages) : illustrations
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.
Karl K. Irikura, editor, David J. Frurip, editor.
Title from PDF title page (ACS publications, viewed August 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."
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
digitized 2010 HathiTrust Digital Library committed to preserve pda MiAaHDL
Includes bibliographical references and index.
Washington, DC : American Chemical Society, ©1998