Prediction of TiO2 Nanoparticle Phase and Shape Transitions Controlled by Surface Chemistry von Barnard, A. S, Curtiss, L. A

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Increased Silver Activity for Direct Propylene Epoxidation via Subnanometer Size Effects von Lei, Y, Mehmood, F, Lee, S, Greeley, J, Lee, B, Seifert, S, Winans, R.E, Elam, J.W, Meyer, R.J, Redfern, P.C, Teschner, D, Schlögl, R, Pellin, M.J, Curtiss, L.A, Vajda, S

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Li Ion Diffusion Mechanisms in Bulk Monoclinic Li2CO3 Crystals from Density Functional Studies von Iddir, H, Curtiss, L. A

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Equilibrium Morphology of Face-Centered Cubic Gold Nanoparticles >3 nm and the Shape Changes Induced by Temperature von Barnard, A. S, Lin, X. M, Curtiss, L. A

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Predicting the potentials, solubilities and stabilities of metal-acetylacetonates for non-aqueous redox flow batteries using density functional theory calculations von Kucharyson, J F, Cheng, L, Tung, SO, Curtiss, LA, Thompson, L T

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Modeling the Morphology and Phase Stability of TiO2 Nanocrystals in Water von Barnard, A. S, Zapol, P, Curtiss, L. A

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Computational Studies of Catechol and Water Interactions with Titanium Oxide Nanoparticles von Redfern, P. C, Zapol, P, Curtiss, L. A, Rajh, T, Thurnauer, M. C

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Density Functional Studies of Methanol Decomposition on Subnanometer Pd Clusters von Mehmood, F, Greeley, J, Curtiss, L. A

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Reduction mechanisms of ethylene, propylene, and vinylethylene carbonates: A quantum chemical study von VOLLMER, James M, CURTISS, Larry A, VISSERS, Donald R, AMINE, Khalil

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Anatase and rutile surfaces with adsorbates representative of acidic and basic conditions von Barnard, A.S., Zapol, P., Curtiss, L.A.

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Synthesis and characterization of highly-conducting nitrogen-doped ultrananocrystalline diamond films von Bhattacharyya, S., Auciello, O., Birrell, J., Carlisle, J. A., Curtiss, L. A., Goyette, A. N., Gruen, D. M., Krauss, A. R., Schlueter, J., Sumant, A., Zapol, P.

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Quantum Chemical Study of Mechanisms for Oxidative Dehydrogenation of Propane on Vanadium Oxide von Redfern, P. C., Zapol, P., Sternberg, M., Adiga, S. P., Zygmunt, S. A., Curtiss, L. A.

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Race performance following epiglottic entrapment surgery in Thoroughbred yearlings von Curtiss, A. L., Aceto, H., Embertson, R. M.

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Compact contracted basis sets for third-row atoms: Ga-Kr von Binning Jr, R. C., Curtiss, L. A.

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Ab Initio and Density Functional Study of the Activation Barrier for Ethane Cracking in Cluster Models of Zeolite H-ZSM-5 von Zygmunt, S. A, Curtiss, L. A, Zapol, P, Iton, L. E

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Chloride ion catalysis of the copper deposition reaction von NAGY, Z, BLAUDEAU, J. P, HUNG, N. C, CURTISS, L. A, ZURAWSKI, D. J

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Structure and Morphology of Hydroxylated Amorphous Alumina Surfaces von Adiga, S. P, Zapol, P, Curtiss, L. A

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COMPUTATIONAL NANO-MORPHOLOGY: MODELING SHAPE AS WELL AS SIZE von Barnard, A S, Curtiss, L A

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Modeling the preferred shape, orientation and aspect ratio of gold nanorods von BARNARD, A. S, CURTISS, L. A

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Thermodynamic properties of gas-phase hydrogen-bonded complexes von Curtiss, L. A, Blander, M

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