Resultados de búsqueda - Density functionals

Zeolite-Catalyzed Hydrogenation of Carbon Dioxide and Ethene. por Cun Chan, Radom, Leo

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A Dramatic Switch of Enantioselectivity in Asymmetric Heck Reaction by Benzylic Substituents of Ligands. por Wen-Qiong Wu, Qian Peng, Da-Xuan Dong, Xue-long Hou, Yun-Dong Wu

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Orbital Views of the Electron Transport in Molecular Devices. por Yoshizawa, Kazunari, Tada, Tomofumi, Staykov, Aleksandar

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Intrinsic Diffusion of Hydrogen on Rutile TiO[sub2](110). por Li, Shao-Chun, Zhang, Zhenrong, Sheppard, Daniel, Kay, Bruce D., White, J. M., Du, Yingge, Lyubinetsky, Igor, Henkelman, Graeme, Dohnälek, Zdenek

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Synthesis of Cadmium Telluride Quantum Wires and the Similarity of Their Effective Band Gaps to Those of Equidiameter Cadmium Telluride Quantum Dots. por Jianwei Sun, Lin-Wang Wang, Buhro, William E.

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Silylidyne, HSi≡MoH and HSi≡WH, and Silyl Metal Hydride, SiH—CrH, Products in Silane Reactions. por Xuefeng Wang, Andrews, Lester

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Palladium Vacataporphyrin Reveals Conformational Rearrangements Involving Hückel and Möbius Macrocyclic Topologies. por Pacholska-Dudziak, Ewa, Skonieczny, Janusz, Pawlicki, Miłosz, Szterenberg, Ludmiła, Ciunik, Zbigniew, Latos-Grażyński, Lechosław

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Mechanism of Intramolecular Electron Transfer in the Photoexcited Zn-Substituted Cytochrome c: Theoretical and Experimental Perspective. por Tokita, Yuichi, Shimura, Jusuke, Nakajima, Hiroshi, Goto, Yoshio, Watanabe, Yoshihito

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2,3,5,6-Tetrafluorophenyl nitren-4-yl: Electron Paramagnetic Resonance Spectroscopic Characterization of a Quartet-Ground-State Nitreno Radical. por Sander, Wolfram, Grote, Dirk, Kossmann, Simone, Neese, Frank

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Stereochemical Nonrigidity of a Chiral Rhodium Boryl Hydride Complex: A σ-Borane Complex as Transition State for Isomerization. por Campian, Marius V., Clot, Eric, Eisenstein, Odile, Helmstedt, Ulrike, Jasim, Naseralla, Perutz, Robin N., Whitwood, Adrian C., Williamson, David

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Mononuclear versus Binuclear Metal-Binding Sites: Metal-Binding Affinity and Selectivity from PDB Survey and DFT/CDM Calculations. por Tsung-Ying Yang, Dudev, Todor, Lim, Carmay

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The Facile Generation of a Tetramethyleneethane Type Radical Cation and Biradical Utilizing a 3,4-Di(α-styryl)furan and a Photoinduced ET and Back ET Sequence. por Ikeda, Teruyo, Ikeda, Hiroshi, Takahashi, Yasutake, Yamada, Masafumi, Mizuno, Kazuhiko, Tero-kubota, Shozo, Yamauchi, Seigo

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Calcium Adsorption on MgO(100): Energetics, Structure, and Role of Defects. por Zhu, Junfa, Farmer, Jason A., Ruzycki, Nancy, Lijun Xu, Campbell, Charles T., Henkelman, Graeme

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Experimental and Theoretical Study of the Reactions between Neutral Vanadium Oxide Clusters and Ethane, Ethylene, and Acetylene. por Feng Dong, Heinbuch, Scott, Yan Xie, Rocca, Jorge J., Bernstein, Elliot A., Zhe-Chen Wang, Ke Deng, Sheng-Gui He

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Infrared Spectra of the WH(H) Complex in Solid Hydrogen. por Xuefeng Wang, Andrews, Lester, Infante, Ivan, Gagliardi, Laura

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Rational Design of Macrometallocyclic Trinuclear Complexes with Superior π-Acidity and π-Basicity. por Tekarli, Sammer M., Cundari, Thomas R., Omary, Mohammad A.

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Characterization of Solid-State Dye-Sensitized Solar Cells Utilizing High Absorption Coefficient Metal-Free Organic Dyes. por Howie, Wendy H., Claeyssens, Frederik, Miura, Hidetoshi, Peter, Laurence M.

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Gas-Phase Synthesis of the Homo and Hetero Organocuprate Anions [MeCuMe], [EtCuEt], and [MeCuR]. por Rijs, Nicole, Khairallah, George N., Waters, Tom, Ohair, Richard A. J.

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Two-Dimensional Supramolecular Nanopatterns Formed by the Coadsorption of Guanine and Uracil at the Liquid/Solid Interface. por Mamdouh, Wael, Kelly, Ross E. A., Mingdong Dong, Kantorovich, Lev N., Besenbacher, Flemming

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Noncovalent Metal-Metal Interactions: The Crucial Role of London Dispersion in a Bimetallic Indenyl System. por Schwabe, Tobias, Grimme, Stefan, Djukic, Jean-Pierre

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