Search Results - Density functionals

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    Ru Nanocrystals with Shape-Dependent Surface-Enhanced Raman Spectra and Catalytic Properties: Controlled Synthesis and DFT Calculations. by An-Xiang Yin, Wen-Chi Liu, Jun Ke, Wei Zhu, Jun Gu, Ya-Wen Zhang, Chun-Hua Yan

    Published in Journal of the American Chemical Society (12/19/2012)

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    The Reaction Mechanism of the Enantioselective Tsuji Allylation: Inner-Sphere and Outer-Sphere Pathways, Internal Rearrangements, and Asymmetric C–C Bond Formation. by Keith, John A., Behenna, Douglas C., Sherden, Nathaniel, Mohr, Justin T., Ma, Sandy, Marinescu, Smaranda C., Nielsen, Robert J., Oxgaard, Jonas, Stoltz, Brian M., Goddard III, William A.

    Published in Journal of the American Chemical Society (11/21/2012)

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    Exploiting the π-Acceptor Properties of Carbene-Stabilized Phosphorus Centered Trications [LP] : Applications in Pt(II) Catalysis. by Carreras, Javier, Patil, Mahendra, Thiel, Walter, Alcarazo, Manuel

    Published in Journal of the American Chemical Society (10/10/2012)

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    Multiferroic Materials Based on Organic Transition-Metal Molecular Nanowires. by Menghao Wu, Burton, J. D., Tsymbal, Evgeny Y., Xiao Cheng Zeng, Puru Jena


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    Non-innocent Dissociation of HO on GaP(110): Implications for Electrochemical Reduction of CO. by Muñoz-García, Ana B., Carter, Emily A.

    Published in Journal of the American Chemical Society (8/22/2012)

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    Computational Study and Molecular Orbital Analysis of NMR Shielding, Spin—Spin Coupling, and Electric Field Gradients of Azido Platinum Complexes. by Sutter, Kiplangat, Autschbach, Jochen

    Published in Journal of the American Chemical Society (8/15/2012)

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    Causation in a Cascade: The Origins of Selectivities in Intramolecular Nitrone Cycloadditions. by Krenske, Elizabeth H., Agopcan, Sesil, Aviyente, Viktorya, Houk, K. N., Johnson, Brian A., Holmes, Andrew B.

    Published in Journal of the American Chemical Society (7/25/2012)

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    Synthesis, Crystal Structure and Magnetic Properties of the New One-Dimensional Manganate CsMnO. by Nuss, Jurgen, Señaris-Rodriguez, Maria A., Dasari, Prasad L. V. K., Stahl, Moritz, Jansen, Martin

    Published in Journal of the American Chemical Society (7/18/2012)

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    Theoretical Study of Exchange Coupling in 3d-Gd Complexes: Large Magnetocaloric Effect Systems. by Cremades, Eduard, Gômez-Coca, Silvia, Aravena, Daniel, Alvarez, Santiago, Eliseo Ruiz

    Published in Journal of the American Chemical Society (6/27/2012)

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    Zn in the +III Oxidation State. by Samanta, Devleena, Jena, Puru

    Published in Journal of the American Chemical Society (5/23/2012)

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  11. Cover Image

    Closely Stacked Oligo(phenylene ethynylene)s: Effect of π-Stacking on the Electronic Properties of Conjugated Chromophores. by Jagtap, Subodh P., Mukhopadhyay, Sukrit, Coropceanu, Veaceslav, Brizius, Glen L., Brédas, Jean-Luc, Collard, David M.

    Published in Journal of the American Chemical Society (4/25/2012)

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    Electronic Spin Transition in Nanosize Stoichiometric Lithium Cobalt Oxide. by Qian, Danna, Hinuma, Yoyo, Hailong Chen, Lin-Shu Du, Carroll, Kyler J., Ceder, Gerbrand, Grey, Clare P., Meng, Ying S.

    Published in Journal of the American Chemical Society (4/11/2012)

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  13. Cover Image

    Mechanisms for CO Production from CO Using Reduced Rhenium Tricarbonyl Catalysts. by Agarwal, Jay, Fujita, Etsuko, Schaefer III, Henry F., Muckerman, James T.

    Published in Journal of the American Chemical Society (3/21/2012)

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  14. Cover Image

    Carbon-Oxygen Bond Formation via Organometallic Baeyer-Villiger Transformations: A Computational Study on the Impact of Metal Identity. by Figg, Travis M., Webb, Joanna R., Cundari, Thomas R., Gunnoe, T. Brent


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  15. Cover Image

    Through-Bond versus Through-Space Coupling in Mixed-Valence Molecules: Observation of Electron Localization at the Single-Molecule Scale. by Quardokus, Rebecca C., Yuhui Lu, Wasio, Natalie A., Lent, Craig S., Justaud, Frederic, Lapinte, Claude, Kandel, S. Alex

    Published in Journal of the American Chemical Society (1/25/2012)

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    Mechanism for Degradation of Nafion in PEM Fuel Cells from Quantum Mechanics Calculations. by Yu, Ted H., Yao Sha, Wei-Guang Liu, Merinov, Boris V., Shirvanian, Pezhman, Goddard, III, William A.

    Published in Journal of the American Chemical Society (12/14/2011)

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  17. Cover Image

    Design of Efficient Ambipolar Host Materials for Organic Blue Electrophosphorescence: Theoretical Characterization of Hosts Based on Carbazole Derivatives. by Dongwook Kim, Coropceanu, Veaceslav, Brédas, Jean-Luc

    Published in Journal of the American Chemical Society (11/9/2011)

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    Zipping Up: Cooperativity Drives the Synthesis of Graphene Nanoribbons. by Björk, Jonas, Stafström, Sven, Hanke, Felix

    Published in Journal of the American Chemical Society (9/28/2011)

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    Selective Homogeneous Hydrogenation of Biogenic Carboxylic Acids with [Ru(TriPhos)H]: A Mechanistic Study. by Geilen, Frank M. A., Engendahl, Barthel, Hö1scher, Markus, Klankermayer, Jürgen, Walter Leitner

    Published in Journal of the American Chemical Society (9/14/2011)

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    Interaction of a Weakly Acidic Dinitroaromatic with Alkylamines: Avoiding the Meisenheimer Trap. by Olson, Eric J., Teng T. Xiong, Cramer, Christopher J., Böhlmann, Philippe

    Published in Journal of the American Chemical Society (8/17/2011)

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