Resultados de búsqueda - Density functionals

On the Ground State of Pd. por Köster, Andreas M., Calaminici, Patrizia, Orgaz, Emilio, Roy, Debesh R., Reveles, José Ulises, Khanna, Shiv N.

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Isomerization Mechanism in Hydrazone-Based Rotary Switches: Lateral Shift, Rotation, or Tautomerization? por Landge, Shainaz M., Tkatchouk, Ekatarina, Benítez, Diego, Lanfranchi, Don Antoine, Elhabiri, Mourad, Goddard III, William A., Aprahamian, Ivan

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Transmetalation of Methyl Groups Supported by Pt--Au Bonds in the Gas Phase, in Silico, and in Solution. por Serra, Daniel, Moret, Marc-Etienne, Chen, Peter

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Ortho-Branched Ladder-Type Oligophenylenes with Two-Dimensionally π-Conjugated Electronic Properties. por Hsin-Hau Huang, Ch. Prabhakar, Kuo-Chun Tang, Pi-Tai Chou, Guan-Jhih Huang, Jye-Shane Yang

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PhP(BH)Li: From Ditopicity to Dual Reactivity. por Consiglio, Gabriella Barozzino, Queval, Pierre, Harrison-Marchand, Anne, Mordini, Alessandro, Lohier, Jean-Francois, Delacroix, Olivier, Gaumont, Annie-Claude, Gérard, Hélëne, Maddaluno, Jacques, Oulyadit, Hassan

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An Unusual Hydrogen Migration/C--H Activation Reaction with Group 3 Metals. por Williams, Bryan N., Benitez, Diego, Miller, Kevin L., Tkatchouk, Ekaterina, Goddard, III, William A., Diaconescu, Paula L.

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Electronic and Vibrational Signatures of the Au(p-MBA) Cluster. por Hulkko, Eero, Lopez-Acevedo, Olga, Koivisto, Jaakko, Levi-Kalisman, Yael, Kornberg, Roger D., Pettersson, Mika, Häkkinen, Hannu

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Dynamic Hydrogen-Bonding Network in the Distal Pocket of the Nitrosyl Complex of Pseudomonas aeruginosa cd Nitrite Reductase. por Radoul, Marina, Bykov, Dmytro, Rinaldo, Serena, Cutruzzolà, Francesca, Neese, Frank, Goldfarb, Daniella

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SIC Silagraphene and Its One-Dimensional Derivatives: Where Planar Tetracoordinate Silicon Happens. por Yafei Li, Fengyu Li, Zhen Zhou, Zhongfang Chen

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Linking Local Environments and Hypertine Shifts: A Combined Experimental and Theoretical P and Li Solid-State NMR Study of Paramagnetic Fe(III) Phosphates. por Jongsik Kim, Middlemiss, Derek S., Chernova, Natasha A., Zhu, Ben Y. X., Masquelier, Christian, Grey, Clare P.

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Interaction of Charge Carriers with Lattice Vibrations in Oligoacene Crystals from Naphthalene to Pentacene. por Sánchez-Carrera, Roel S., Paramonov, Pavel, Day, Graeme M., Coropceanu, Veaceslav, Brédas, Jean-Luc

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C-H Bond Activation of Benzene by Unsaturated η-Cyclopropene and η-Benzyne Complexes of Niobium. por Boulho, Cédric, Oulié, Pascal, Vendier, Laure, Etienne, Michel, Pimienta, Véronique, Locati, Abel, Bessac, Fabienne, Maseras, Feliu, Pantazis, Dimitrios A., McGrady, John E.

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Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings. por Ye-Fei Li, Zhi-Pan Liu, LuLu Liu, Weiguo Gao

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Twisted Metal—Amino Acid Nanobelts: Chirality Transcription from Molecules to Frameworks. por Chao Li, Ke Deng, Zhiyong Tang, Lei Jiang

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Structures of [Ag(SR)] and [Ag(DMSA)]. por Hongjun Xiang, Su-Hual Wei, Xingao Gong

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New Insights into the Vacuum UV Photodissociation of Peptides. por Parthasarathi, Ramakrishnan, Yi He, Reilly, James P., Raghavachari, Krishnan

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Gold, Copper, and Platinum Nanoparticles Dispersed on CeO/TiO(110) Surfaces: High Water-Gas Shift Activity and the Nature of the Mixed-Metal Oxide at the Nanometer Level. por Park, Joon B., Graciani, Jesus, Evans, Jaime, Stacchiola, Dario, Senanayake, Sanjaya D., Barrio, Laura, Ping Liu, Fdez. Sanz, Javier, Hrbek, Jan, Rodriguez, José A.

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Structure Sensitivity of Methanol Electrooxidation on Transition Metals. por Ferrin, Peter, Mavrikakis, Manos

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X-ray Emission Spectroscopy To Study Ligand Valence Orbitals in Mn Coordination Complexes. por Smolentsev, Grigory, Soldatov, Alexander V., Messinger, Johannes, Merz, Kathrin, Weyhermüller, Thomas, Bergmann, Uwe, Pushkar, Yulia, Junko, Junko, Yachandra, Vittal K., Glatzel, Pieter

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Mechanism of Ethanol Synthesis from Syngas on Rh(111). por YongMan Choi, Ping Liu

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