Molecular Mechanics: The Art and Science of Parameterization
This chapter contains sections titled: Introduction Molecular Mechanics Theory History of Molecular Mechanics Formulation of Molecular Mechanics Heats of Formation Parameterization
Publications
5 shownAlcohols, ethers, carbohydrates, and related compounds. I. The MM4 force field for simple compounds
Abstract Simple alcohols and ethers have been studied with the MM4 force field. The structures of 13 molecules have been well fit using the MM4 force field. Moments of inertia h...
Molecular mechanics. The MM3 force field for hydrocarbons. 1
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTMolecular mechanics. The MM3 force field for hydrocarbons. 1Norman L. Allinger, Young H. Yuh, and Jenn Huei LiiCite this: J. Am. Chem...
Molecular mechanics (MM3) calculations on conjugated hydrocarbons
Abstract The MM3 molecular mechanics program has been extended to conjugated systems. A VESCF method is applied to the pi‐system to calculate bond orders, from which various str...
Molecular mechanics. The MM3 force field for alkenes
Abstract The MM3 force field has been extended to include alkenes. Forty‐five compounds were examined, and structures, conformational equilibria, heats of formation, and rotatio...
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Researcher Info
- h-index
- 5
- Publications
- 5
- Citations
- 3,337
- Institution
- University of Georgia
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Impact Metrics
h-index
5
h-index: Number of publications with at least h citations each.