Resultados de búsqueda - Density functionals

Hydrogen Activation by an Aromatic Triphosphabenzene. por Longobardi, Lauren E., Russell, Christopher A., Green, Michael, Townsend, Nell S., Kun Wang, Holmes, Arthur J., Duckett, Simon B., McGrady, John E., Stephen, Douglas W.

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Design and Synthesis of New Stable Fluorenyl-Based Radicals. por Yi Tian, Kazuyuki Uchida, Hiroyuki Kurata, Yasukazu Hirao, Tomohiko Nishiuchi, Takashi Kubo

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Protonation of Nickel-Iron Hydrogenase Models Proceeds after Isomerization at Nickel. por Mioy T. Huynh, Schilter, David, Hammes-Schiffer, Sharon, Rauchfuss, Thomas B.

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Spectroscopic Characterization and Reactivity Studies of a Mononuclear Nonheme Mn(lll)-Hydroperoxo Complex. por Hee So, Young Jun Park, Kyung-Bin Cho, Yong-Min Lee, Mi Sook Seo, Jaeheung Cho, Sarangi, Ritimukta, Wonwoo Nam

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Mechanism of Alcohol Oxidation Mediated by Copper(ll) and Nitroxyl Radicals. por Ryland, Bradford L., McCann, Scott D., Brunold, Thomas C., Stahl, Shannon S.

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Spectroscopic Analysis of Catalytic Water Oxidation by [Ru(bpy)(tpy)HO] Suggests That Ru=O Is Not a Rate-Limiting Intermediate. por Pushkar, Yulia, Moonshiram, Dooshaye, Purohit, Vatsal, Lifen Yan, Alperovich, Igor

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Investigating the Role of Solvent-Solute Interaction in Crystal Nucleation of Salicylic Acid from Organic Solvents. por Khamar, Dikshitkumar, Zeglinski, Jacek, Mealey, Donal, Rasmuson, Åke C.

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Why Bistetracenes Are Much Less Reactive Than Pentacenes in Diels–Alder Reactions with Fullerenes. por Yang Cao, Yong Liang, Lei Zhang, Osuna, Sílvia, Hoyt, Andra-Lisa M., Briseno, Alejandro L., Houk, K. N.

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Facile Estimation of Catalytic Activity and Selectivities in Copolymerization of Propylene Oxide with Carbon Dioxide Mediated by Metal Complexes with Planar Tetradentate Ligand. por Takahiro Ohkawara, Kohei Suzuki, Koji Nakano, Seiji Mori, Kyoko Nozaki

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Transition State Analysis of Enantioselective Brønsted Base Catalysis by Chiral Cyclopropenimines. por Bandar, Jeffrey S., Sauer, Gregory S., Wulff, William D., Lambert, Tristan H., Vetticatt, Mathew J.

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An Elusive Hydriodoaluminun(I) Complex for Facile C--H and C--O Bond Activation of Ethers and Access to Its Isolable Hydridogallium(I) Analogue: Syntheses, Structures, and Theoreti... por Gengwen Tan, Szilvá si, Tibor, Shigeyoshi Inoue, Blom, Burgert, Driess, Matthias

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Pt Skin on AuCu Intermetallic Substrate: A Strategy to Maximize Pt Utilization for Fuel Cells. por Gongwei Wang, Bing Huang, Li Xiao, Zhandong Ren, Hao Chen, Deli Wang, Abruña, Héctor D., Juntao Lu, Lin Zhuang

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Switching the Enantioselectivity in Catalytic [4 + 1] Cycloadditions by Changing the Metal Center: Principles of Inverting the Stereochemical Preference of an Asymmetric Catalysis... por Mazumder, Shivnath, Crandell, Douglas W., Lord, Richard L., Mu-Hyun Baik

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Mechanism of the Electrocatalytic Reduction of Protons with Diaryldithiolene Cobalt Complexes. por Letko, Christopher S., Panetier, Julien A., Head-Gordon, Martin, Tilley, T. Don

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Coinage-Metal Mediated Ring Opening of cis-1,2-Dimethoxycyclopropane: Trends from the Gold, Copper, and Silver Fischer Carbene Bond Strength. por Batiste, Laurent, Chen, Peter

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Enhanced Photocatalytic CO-Reduction Activity of Anatase TiO by Coexposed {001} and {101} Facets por Jiaguo Yu, Jingxiang Low, Wei Xiao, Peng Zhou, Jaroniec, Mietek

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Functionalization of Graphene Grown on Metal Substrate with Atomic Oxygen: Enolate vs Epoxide. por Jaehoon Jung, Hyunseob Lim, Junepyo Oh, Yousoo Kim

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Highly Efficient Alkane Oxidation Catalyzed by [Mn(N)(CN)]. Evidence for [Mn(N)(O)(CN)] as an Active Intermediate. por Li Ma, Yi Pan, Wai-Lun Man, Hoi-Ki Kwong, Lam, William W. Y., Gui Chen, Kai-Chung Lau, Tai-Chu Lau

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Synthesis of an adj-Dicarbaporphyrin and the Formation of an Unprecedented Tripalladium Sandwich Complex. por AbuSalim, Deyaa I., Ferrence, Gregory M., Lash, Timothy D.

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Design of Ferroelectric Organic Molecular Crystals with Ultrahigh Polarization. por Shuang Chen, Xiao Cheng Zeng

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