Computational thermochemistry : prediction and estimation of molecular thermodynamics /
| Corporate Authors: | , |
|---|---|
| Other Authors: | , |
| Format: | eBook |
| Language: | English |
| Language Notes: | English. |
| Published: |
Washington, DC :
American Chemical Society,
©1998.
|
| Series: | ACS symposium series ;
677. |
| Subjects: | |
| Online Access: | Connect to the full text of this electronic book |
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.
- 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.