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catalog contributor b10688734.
catalog contributor b10688735.
catalog contributor b10688736.
catalog contributor b10688737.
catalog created "c1998.".
catalog date "1998".
catalog date "c1998.".
catalog dateCopyrighted "c1998.".
catalog description "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].".
catalog description "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.".
catalog description "Includes bibliographical references and index.".
catalog description "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.".
catalog extent "x, 470 p. :".
catalog hasFormat "Computational thermochemistry.".
catalog identifier "0841235333 (acid-free paper)".
catalog isFormatOf "Computational thermochemistry.".
catalog isPartOf "ACS symposium series, 0097-6156 ; 677".
catalog issued "1998".
catalog issued "c1998.".
catalog language "eng".
catalog publisher "Washington, DC : American Chemical Society,".
catalog relation "Computational thermochemistry.".
catalog subject "541.3/6/0113 21".
catalog subject "QD510 .C66 1998".
catalog subject "Thermochemistry Mathematical models Congresses.".
catalog tableOfContents "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].".
catalog tableOfContents "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.".
catalog tableOfContents "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.".
catalog title "Computational thermochemistry : prediction and estimation of molecular thermodynamics / Karl K. Irikura, editor, David J. Frurip, editor.".
catalog type "Conference proceedings. fast".
catalog type "text".