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Quantum chemistry / Catalysis / Benzene / Density functional theory / Chemical kinetics / Chemistry / Computational chemistry / ONIOM


MECHANISTIC MODEL OF HYDROCARBON EPOXIDATION The researchers are using kinetics and quantum mechanical calculations to elucidate the catalytic reaction mechanism of hydrocarbon epoxidation. Principal Investigators: Linda
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Document Date: 2014-08-18 18:10:30


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Broadbelt / Snurr / /

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lowest energy / energy differences / power law kinetics / self-assembling metal-containing systems / /

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Randall Q. Snurr / Linda J. Broadbelt / /

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