Molecular Design of High Capacity, Low Viscosity, Chemically Tunable Ionic Liquids for CO2 Capture von Gurkan, B, Goodrich, B. F, Mindrup, E. M, Ficke, L. E, Massel, M, Seo, S, Senftle, T. P, Wu, H, Glaser, M. F, Shah, J. K, Maginn, E. J, Brennecke, J. F, Schneider, W. F

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Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt (111) von Wu, C., Schmidt, D.J., Wolverton, C., Schneider, W.F.

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Qualitative Differences in the Adsorption Chemistry of Acidic (CO2, SO x ) and Amphiphilic (NO x ) Species on the Alkaline Earth Oxides von Schneider, W. F

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A Periodic Density Functional Theory Analysis of CO Chemisorption on Pt(111) in the Presence of Uniform Electric Fields von Deshlahra, P, Wolf, E. E, Schneider, W. F

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Differences between thermal and laser-induced diffusion von Zaum, Ch, Meyer-Auf-der-Heide, K M, Mehlhorn, M, McDonough, S, Schneider, W F, Morgenstern, K

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First-principles reaction site model for coverage-sensitive surface reactions: Pt(111)–O temperature programmed desorption von Bray, J.M., Skavdahl, I.J., McEwen, J.-S., Schneider, W.F.

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Bulk and Surface Properties of Rutile TiO2 from Self-Consistent-Charge Density Functional Tight Binding von Fox, H, Newman, K. E, Schneider, W. F, Corcelli, S. A

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NO oxidation over supported Pt: Impact of precursor, support, loading, and processing conditions evaluated via high throughput experimentation von Schmitz, P.J., Kudla, R.J., Drews, A.R., Chen, A.E., Lowe-Ma, C.K., McCabe, R.W., Schneider, W.F., Goralski, C.T.

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First-Principles Molecular Dynamics Simulations of H2O on α-Al2O3 (0001) von Hass, K. C, Schneider, W. F, Curioni, A, Andreoni, W

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Potential Energy Surfaces for Oxygen Adsorption, Dissociation, and Diffusion at the Pt(321) Surface von Bray, J. M, Schneider, W. F

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First-Principles Analysis of Structure Sensitivity in NO Oxidation on Pt von Bray, J. M, Schneider, W. F

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How low can you go? Minimum energy pathways for O2 dissociation on Pt(111) von MCEWEN, J.-S, BRAY, J. M, WU, C, SCHNEIDER, W. F

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Band structure of germanium carbides for direct bandgap silicon photonics von Stephenson, C. A., O'Brien, W. A., Penninger, M. W., Schneider, W. F., Gillett-Kunnath, M., Zajicek, J., Yu, K. M., Kudrawiec, R., Stillwell, R. A., Wistey, M. A.

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Oxygen-coverage effects on molecular dissociations at a Pt metal surface von Getman, R B, Schneider, W F, Smeltz, A D, Delgass, W N, Ribeiro, F H

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Coupled theoretical and experimental analysis of surface coverage effects in Pt-catalyzed NO and O2 reaction to NO2 on Pt(1 1 1) von SMELTZ, A. D, GETMAN, R. B, SCHNEIDER, W. F, RIBEIRO, F. H

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Experimental and Computational Investigation of Gas-Phase Reaction of Chlorine with n-Propanol:  Observation of Chloropropanol Conformational Isomerization at Room Temperature von Yamanaka, T, Kawasaki, M, Hurley, M. D, Wallington, T. J, Xiao, L, Schneider, W. F

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Density Functional Theory Study of Transformations of Nitrogen Oxides Catalyzed by Cu-Exchanged Zeolites von Schneider, W. F, Hass, K. C, Ramprasad, R, Adams, J. B

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The Chemistry of Water on Alumina Surfaces: Reaction Dynamics from First Principles von Hass, Kenneth C., Schneider, William F., Curioni, Alessandro, Andreoni, Wanda

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Cluster Model Studies of Oxygen-Bridged Cu Pairs in Cu−ZSM-5 Catalysts von Goodman, B. R, Hass, K. C, Schneider, W. F, Adams, J. B

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Statistical analysis of Al distributions and metal ion pairing probabilities in zeolites von GOODMAN, B. R, HASS, K. C, SCHNEIDER, W. F, ADAMS, J. B

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