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- W237453358 abstract "Our research involves developing general computational methods for predicting the thermodynamic properties of condensed state chemically reactive systems. The overall effort has encompassed both computer studies, and parallel laboratory experimental work to support our evolving computational models. To date, we have demonstrated the soundness of molecular mechanics/force-field techniques for accurate prediction of the thermodynamic properties of chemically reactive systems. We have worked extensively with three molecular mechanics models, Boyd's MOLBD3, Allinger's MMP2 and the Warshel/Lifson/Karplus QCFF/PI program. No one of these programs at present has general full thermodynamic output capability. We are well on the way toward modifying QCFF/PI for such full thermodynamic capability. Our supporting laboratory studies have involved careful bomb calorimetry for ..delta..H/sub f//sup 0/ information, x-ray structure determination for accurate molecular geometry data, and kinetics/equilibrium determinations for various prototypical Diels-Alder reactions. Vapor pressure studies for candidate Diels-Alder compounds are also underway. The bomb calorimetric and greater initial effort on vapor pressure studies have replaced the original solvent effect and hindered rotation NMR studies planned, on the basis of most critical data needs for correct computational model development. 3 refs." @default.
- W237453358 created "2016-06-24" @default.
- W237453358 creator A5008729346 @default.
- W237453358 creator A5065042982 @default.
- W237453358 date "1989-01-01" @default.
- W237453358 modified "2023-09-26" @default.
- W237453358 title "Study of improved methods for predicting chemical equilibria: Composite technical progress report, July 1, 1986--June 30, 1989" @default.
- W237453358 doi "https://doi.org/10.2172/5924492" @default.
- W237453358 hasPublicationYear "1989" @default.
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