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Hydrogen abstraction from methane by Li doped MgO: A periodic quantum mechanical study

Orlando, R; Cora, F; Millini, R; Perego, G; Dovesi, R; (1996) Hydrogen abstraction from methane by Li doped MgO: A periodic quantum mechanical study. JOURNAL OF CHEMICAL PHYSICS , 105 (19) 8937 - 8943.

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Type:Article
Title:Hydrogen abstraction from methane by Li doped MgO: A periodic quantum mechanical study
Keywords:PROMOTED MAGNESIUM-OXIDE; ABINITIO HARTREE-FOCK; MGO(001) SURFACE; OXIDATIVE DIMERIZATION; ELECTRONIC-STRUCTURE; RADICAL FORMATION; METHYL RADICALS; GAS; LITHIUM; CATALYSTS
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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