Resultados de búsqueda - Density functionals

Shape-Enhanced Photocatalytic Activity of Single-Crystalline Anatase TiO (101) Nanobelts. por Nianqiang Wu, Jin Wang, De Nyago Tafen, Hong Wang, Jian-Guo Zheng, Lewis, James P., Xiaogang Liu, Leonard, Stephen S., Ayyakkannu Manivannan

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Probing the Structural Evolution of Medium-Sized Gold Clusters: Au (n = 27-35). por Nan Shao, Wei Huang, Yi Gao, Lei-Ming Wang, Xi Li, Lai-Sheng Wang, Xiao Cheng Zeng

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Challenges Posed to Bornyl Diphosphate Synthase: Diverging Reaction Mechanisms in Monoterpenes. por Weitman, Michal, Major, Dan Thomas

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Do [all]-S,S'-Dioxide Oligothiophenes Show Electronic and Optical Properties of Oligoenes and/or of Oligothiophenes? por Oliva, María Moreno, Casado, Juan, López Navarrete, Juan T., Patchkovskii, Serguei, Goodson III, Theodore, Harpham, Michael R., Seixas de Melo, J. Sérgio, Amir, Elizabeta, Rozen, Shlomo

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Computational Explorations of Mechanisms and Ligand-Directed Selectivities of Copper-Catalyzed Ullmann-Type Reactions. por Jones, Gavin O., Peng Liu, Houk, K. N., Buchwald, Stephen L.

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Ab Inito Modeling of Ethylbenzene Dehydrogenase Reaction Mechanism. por Szaleniec, Maciej, Borowski, Tomasz, Schühle, Karola, Witko, Malgorzata, Heider, Johann

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Nature of Intermediates in Organo-SOMO Catalysis of α-Arylation of Aldehydes. por Urn, Joann M., Gutierrez, Osvaldo, Schoenebeck, Franziska, Houk, K. N., MacMillan, David W. C.

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Half-Metallic Ferromagnetism and Large Negative Magnetoresistance in the New Lacunar Spinel GaTiVS. por Dorolti, Eugen, Cario, Laurent, Corraze, Benolt, Janod, Etienne, Vaju, Cristian, Hyun-Joo Koo, Kan, Erjun, Myung-Hwan Whangbo

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Anion-Vacancy-Induced Magneto—Crystalline Anisotropy in Fluorine-Doped Hexagonal Cobaltites. por Mentré, Olivier, Kabbour, Houria, Ehora, Ghislaine, Tricot, Gregory, Daviero-Minaud, Sylvie, Myung-Hwan Whangbo

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Role of Au–C Interactions on the Catalytic Activity of Au Nanoparticles Supported on TiC(001) toward Molecular Oxygen Dissociation. por Rodríguez, José A., Feria, Leticia, Jirsak, Tomas, Takahashi, Yoshiro, Nakamura, Kenichi, Illas, Francesc

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Origins of the Selectivity for Borylation of Primary over Secondary C-H Bonds Catalyzed by Cp -Rhodium Complexes. por Wei, Carolyn S., Jiménez-Hoyos, Carlos A., Videa, Marcelo F., Hartwig, John F., Hall, Michael B.

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Phenylacetylene One-Dimensional Nanostructures on the Si(100)-2 x 1:H Surface. por Walsh, Michael A., WaIter, Stephanie R., Bevan, Kirk H., Geiger, Franz M., Hersam, Mark C.

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Factors Governing the Na vs K Selectivity in Sodium Ion Channels. por Dudev, Todor, Lim, Carmay

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Metalation of Pyridines with nBuLi–Li–Aminoalkoxide Mixed Aggregates: The Origin of Chemoselectivity. por Khartabil, Hassan K., Gros, Philippe C., Fort, Yves, Ruiz-López, Manuel F.

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Role of Ceria in Oxidative Dehydrogenation on Supported Vanadia Catalysts. por GandugIia!Pirovano, Maria Veronica, Popa, Cristina, Sauer, Joachim, Abbott, Heather, Uhl, Alexander, Baron, Martin, Stacchiola, Dario, Bondarchuk, Oleksandr, Shaikhutdinov, Shamil, Freund, Hans-Joachim

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Positive Charge States and Possible Polymorphism of Gold Nanoclusters on Reduced Ceria. por Changjun Zhang, MichaeIides, Angelos, King, David A., Jenkins, Stephen J.

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Coverage Effects on the Palladium-Catalyzed Synthesis of Vinyl Acetate: Comparison between Theory and Experiment. por Calaza, Florencia, Stacchiola, Dario, Neurock, Matthew, Tysoe, Wilfred T.

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Amide-I and -II Vibrations of the Cyclic β-Sheet Model Peptide Gramicidin S in the Gas Phase. por Kupser, Peter, PageI, Kevin, Oomens, Jos, PoIfer, Nick, Koksch, Beate, Meijer, Gerard, Von Helden, Gert

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Origins of Regioselectivity and Alkene-Directing Eftects in Nickel-Catalyzed Reductive Couplings of Alkynes and Aldehydes. por Peng Liu, McCarren, Patrick, Ha-Yeon Cheong, Paul, Jamison, Timothy F., Houk, K. N.

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Interaction of Molecular Hydrogen with Microporous Metal Organic Framework Materials at Room Temperature. por Nijem, Nour, Veyan, Jean-François, Lingzhu Kong, Kunhao Li, SanhitaPramanik, Yonggang Zhao, Jing Li, Langreth, David, Chabal, Yves J.

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