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1. BOROHYDRIDE OXIDATION OVER THE AU(111) AND PT(111) SURFACES: A FIRST PRINCIPLES STUDY OF THE REACTION MECHANISM

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3. Ab initio study of surface chemistry for fuel processing: adsorptive desulfurization and carbon resistant steam reforming

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4. PHOTOINDUCED ACTIVATION OF CO2 ON TiO2 SURFACES: QUANTUM CHEMICAL MODELING OF GROUND AND EXCITED STATES, AND IN SITU EPR STUDIES

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5. Application of density functional theory calculations to elucidate the structure of lignin linkages and the intermolecular interactions among proxies of lignin, hemicellulose, and cellulose

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7. Theory and Simulation of Atomic Hydrogen, Fluorine, and Oxygen on Graphene

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8. Sulfur tolerance enhancement of steam reforming by binary metal catalysts

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9. Novel Ti based mixed metal oxide systems for adsorptive desulfurization: A combined ab initio and experimental study

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10. Development of Multi-scale Computational Methods for Modeling Phase Formation in Pd-Based Catalysts

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