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1. Full Text Perspectives on the first principles elucidation and the design of active sites
by Neurock, Matthew
Journal of catalysis, ISSN 0021-9517, 2003, Volume 216, Issue 1-2, pp. 73 - 88
Bimetallics | CO oxidation | Catalyst design | Hydrogenation | PdAu | Kinetic Monte Carlo simulation | DFT | Active sites | Solution effects | Vinylacetate synthesis | Hydrocarbon coupling | Quantum chemical calculations | Bifunctional mechanism | Chemistry | General and physical chemistry | Catalysis | Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry | Catalysts: preparations and properties | Exact sciences and technology | Palladium catalysts | Monte Carlo method | Dehydrogenation | Hydrogen | Alloys | Vinyl acetate
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2. Full Text Mechanistic Insights on the Hydrogenation of α,β-Unsaturated Ketones and Aldehydes to Unsaturated Alcohols over Metal Catalysts
by Ide, Matthew S and Hao, Bing and Neurock, Matthew and Davis, Robert J
ACS catalysis, ISSN 2155-5435, 04/2012, Volume 2, Issue 4, pp. 671 - 683
gold | ruthenium | platinum | selective hydrogenation | α,β-unsaturated ketones | density functional theory | palladium | α,β-unsaturated aldehydes | Physical Sciences | Chemistry | Chemistry, Physical | Science & Technology
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3. Full Text Spectroscopic Observation of Dual Catalytic Sites During Oxidation of CO on a Au/TiO2 Catalyst
by Green, Isabel Xiaoye and Tang, Wenjie and Neurock, Matthew and Yates, John T
Science (American Association for the Advancement of Science), ISSN 0036-8075, 08/2011, Volume 333, Issue 6043, pp. 736 - 739
Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology | Nanoparticles | Titanium | Gold | Oxidation | Catalysts | Spectrum analysis | Carbon monoxide | Catalysis | Titanium dioxide | Cobalt | Scission
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4. Full Text Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis
by Bhushan N. Zope and David D. Hibbitts and Matthew Neurock and Robert J. Davis
Science (American Association for the Advancement of Science), ISSN 0036-8075, 10/2010, Volume 330, Issue 6000, pp. 74 - 78
Liquids | Hydroxides | Ethanol | Catalysts | REPORTS | Chemical bases | Atoms | Oxidation | Peroxides | Alcohols | Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology | Gold | Water chemistry | Oxidation-reduction reaction | Catalysis | Chemical properties | Research | Observations | Chemical reactions | Catalytic oxidation | Aqueous chemistry | Ethyl alcohol | Density functional theory
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5. Full Text Engineering Molecular Transformations for Sustainable Energy Conversion
by Neurock, Matthew and Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Industrial & engineering chemistry research, ISSN 0888-5885, 11/2010, Volume 49, Issue 21, pp. 10183 - 10199
Kinetics, Catalysis, and Reaction Engineering | Chemical engineering | Applied sciences | Exact sciences and technology | ELECTRON TRANSFER | FORECASTING | ENERGY SOURCE DEVELOPMENT | ENZYMES | PERFORMANCE | RENEWABLE ENERGY SOURCES | INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY | SUSTAINABLE DEVELOPMENT | Environmental Molecular Sciences Laboratory | ENERGY PLANNING, POLICY AND ECONOMY | HETEROGENEOUS CATALYSIS
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6. Full Text Influence of oxygen and pH on the selective oxidation of ethanol on Pd catalysts
by Hibbitts, David D and Neurock, Matthew and Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Journal of catalysis, ISSN 0021-9517, 03/2013, Volume 299, Issue C, pp. 261 - 271
Ethanol oxidation | DFT | Alcohol oxidation | Aqueous phase | Solvent effects | Engineering | Physical Sciences | Engineering, Chemical | Chemistry | Technology | Chemistry, Physical | Science & Technology | General and physical chemistry | Catalysis | Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry | Exact sciences and technology | Palladium catalysts | Hydroxides | Alcohol, Denatured | Dehydrogenation | Oxidation-reduction reaction | Alcohol | Palladium | Chemical properties | Hydrogen-ion concentration | Chemical reactions | Catalytic oxidation | Ethanol | Catalysts | Metals | Environmental Molecular Sciences Laboratory | INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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7. Full Text Scalable and safe synthetic organic electroreduction inspired by Li-ion battery chemistry
by Peters, Byron K and Rodriguez, Kevin X and Reisberg, Solomon H and Beil, Sebastian B and Hickey, David P and Kawamata, Yu and Collins, Michael and Starr, Jeremy and Chen, Longrui and Udyavara, Sagar and Klunder, Kevin and Gorey, Timothy J and Anderson, Scott L and Neurock, Matthew and Minteer, Shelley D and Baran, Phil S
Science (American Association for the Advancement of Science), ISSN 0036-8075, 02/2019, Volume 363, Issue 6429, pp. 838 - 845
Science & Technology - Other Topics | Multidisciplinary Sciences | Science & Technology | Electrolytes | Batteries | Lithium cells | Electrochemistry | Oxidation-reduction reaction | Chemical properties | Research | Chemical research | Additives | Aluminum | Metals | Lithium | Sacrificial anodes | Substrates | Rechargeable batteries | Lithium-ion batteries | Aromatics | Couplings | Organic chemistry | Ammonia | Reduction | Electrode materials | Sodium | Chemists | Deoxygenation | Magnesium
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8. Full Text Promotional effects of chemisorbed oxygen and hydroxide in the activation of C–H and O–H bonds over transition metal surfaces
by Hibbitts, David and Neurock, Matthew
Surface science, ISSN 0039-6028, 08/2016, Volume 650, Issue C, pp. 210 - 220
Density functional theory | Transition metal surfaces | Oxygen | Hydroxide | Charge analysis | C–H and O–H activation | C-H and O-H activation | Physics, Condensed Matter | Physical Sciences | Chemistry | Chemistry, Physical | Physics | Science & Technology | Methane | Hydroxides | Transition metal compounds | Analysis | Density functionals | Specific gravity | Silver | Transition metals | Metal surfaces | Methyl alcohol | Barriers | Surface chemistry | Activation
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9. Full Text A first principles comparison of the mechanism and site requirements for the electrocatalytic oxidation of methanol and formic acid over Pt
by Neurock, Matthew and Janik, Michael and Wieckowski, Andrzej
Faraday discussions, ISSN 1359-6640, 2008, Volume 140, pp. 363 - 378
Electrodes | Electron Transport | Models, Chemical | Oxidation-Reduction | Formates - chemistry | Computer Simulation | Surface Properties | Oxygen - chemistry | Catalysis | Electrochemistry - methods | Methanol - chemistry | Platinum - chemistry | Index Medicus
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10. Full Text Reactivity Theory of Transition-Metal Surfaces: A Brønsted−Evans−Polanyi Linear Activation Energy−Free-Energy Analysis
by van Santen, Rutger A and Neurock, Matthew and Shetty, Sharan G
Chemical reviews, ISSN 0009-2665, 04/2010, Volume 110, Issue 4, pp. 2005 - 2048
Journal Article | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Potential energy | Evaluation | Usage | Transition metals | Adsorption | Analysis | Density functionals | Oxidation-reduction reaction | Chemical properties | Transition state (Chemistry) | Electric properties | Atoms & subatomic particles | Ammonia | Chemical reactions | Cobalt | Metals
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11. Full Text Mechanistic Role of Water on the Rate and Selectivity of Fischer–Tropsch Synthesis on Ruthenium Catalysts
by Hibbitts, David D and Loveless, Brett T and Neurock, Matthew and Iglesia, Enrique
Angewandte Chemie (International ed.), ISSN 1433-7851, 11/2013, Volume 52, Issue 47, pp. 12273 - 12278
density functional calculations | heterogeneous catalysis | kinetics | hydrogenation | Fischer–Tropsch synthesis | FischerTropsch synthesis | Physical Sciences | Chemistry | Chemistry, Multidisciplinary | Science & Technology | Heterogeneous catalysis | Hydrogenation | Ruthenium | Hydrogen storage | Synthesis | Chain reactions | Chains | Selectivity | Carbon monoxide | Catalysis
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