Search Results - Density functionals

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    Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations. by Novotný, Jan, Sojka, Martin, Komorovsky, Stanislav, Nečas, Marek, Marek, Radek

    Published in Journal of the American Chemical Society (7/13/2016)

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    Article
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    Highly Active Au/δ-MoC and Cu/δ-MoC Catalysts for the Conversion of CO: The Metal/C Ratio as a Key Factor Defining Activity, Selectivity, and Stability. by Posada-Pérez, Sergio, Ramírez, Pedro J., Evans, Jaime, Viñes, Francesc, Ping Liu, Illas, Francesc, Rodriguez, José A.


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    Conjugation-Driven "Reverse Mars-van Krevelen"-Type Radical Mechanism for Low-Temperature C-O Bond Activation. by Mironenko, Alexander V., Vlachos, Dionisios G.


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    Molecular Location Sensing Approach by Anisotropic Magnetism of an Endohedral Metallofullerene. by Yuta Takano, Ryo Tashita, Mitsuaki Suzuki, Shigeru Nagase, Hiroshi Imahori, Takeshi Akasaka

    Published in Journal of the American Chemical Society (6/29/2016)

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    [Pd(μ-SbMe)(SbMe)]: A Pd(0) Tetrahedron with μ-Bridging Trimethylantimony Ligands. by Benjamin, Sophie L., Krämer, Tobias, Levason, William, Light, Mark E., Macgregor, Stuart A., Reid, Gillian


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    Flexibility Coexists with Shape-Persistence in Cyanostar Macrocycles. by Yun Liu, Singharoy, Abhishek, Mayne, Christopher G., Sengupta, Arkajyoti, Raghavachari, Krishnan, Schulten, Klaus, Flood, Amar H.

    Published in Journal of the American Chemical Society (4/13/2016)

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    Energetic Chromophores: Low-Energy Laser Initiation in Explosive Fe(II) Tetrazine Complexes. by Myers, Thomas W., Bjorgaard, Josiah A., Brown, Kathryn E., Chavez, David E., Hanson, Susan K., Jason Scharff, R., Tretiak, Sergei, Veauthier, Jacqueline M.


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    Manganese Oxidation State Assignment for Manganese Catalase. by Beal, Nathan J., O'Malley, Patrick J.


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    Unexpected Scholl Reaction of 6,7,13,14-Tetraarylbenzo[k]tetraphene: Selective Formation of Five-Membered Rings in Polycyclic Aromatic Hydrocarbons. by Junzhi Liu, Akimitsu Narita, Silvio Osella, Wen Zhang, Schollmeyer, Dieter, Beljonne, David, Feng, Xinliang, Müllen, Klaus


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    Exploring Interfacial Events in Gold-Nanocluster-Sensitized Solar Cells: Insights into the Effects of the Cluster Size and Electrolyte on Solar Cell Performance. by Abbas, Muhammad A., Tea-Yon Kim, Sang Uck Lee, Yong Soo Kang, Jin Ho Bang

    Published in Journal of the American Chemical Society (1/13/2016)

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    On the Effect of Low-Energy Electron Induced DNA Strand Break in Aqueous Solution: A Theoretical Study Indicating Guanine as a Weak Link in DNA. by Schyman, Patric, Laaksonen, Aatto

    Published in Journal of the American Chemical Society (9/17/2008)

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    Density Oscillations in a Nanoscale Water Film on Salt: Insight from Ab lnitio Molecular Dynamics. by Limin Liu, Krack, Matthias, Michaelides, Angelos


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  13. Cover Image

    On the Structure of Thiolate-Protected Au. by Akola, Jaakko, Walter, Michael, Whetten, Robert L., Hâkkinen, Hannu, Grönbeck, Henrik

    Published in Journal of the American Chemical Society (3/26/2008)

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  14. Cover Image

    Enhanced Raman Scattering on In-Plane Anisotropic Layered Materials. by Jingjing Lin, Liangbo Liang, Xi Ling, Shuqing Zhang, Nannan Mao, Na Zhang, Sumpter, Bobby G., Meunier, Vincent, Lianming Tong, Jin Zhang

    Published in Journal of the American Chemical Society (12/16/2015)

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    Dearomative Indole (3 + 2) Reactions with Azaoxyallyl Cations -- New Method for the Synthesis of Pyrroloindolines. by DiPoto, Maria C., Hughes, Russell P., Wu, Jimmy

    Published in Journal of the American Chemical Society (12/2/2015)

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  16. Cover Image

    Transannular [6 + 4] and Ambimodal Cycloaddition in the Biosynthesis of Heronamide A. by Peiyuan Yu, Patel, Ashay, Houk, K. N.

    Published in Journal of the American Chemical Society (10/28/2015)

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    Unique Electronic and Structural Effects in Vanadia/Ceria-Catalyzed Reactions. by Xin-Ping Wu, Xue-Qing Gong

    Published in Journal of the American Chemical Society (10/21/2015)

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    Pentaindenocorannulene and Tetraindenocorannulene: New Aromatic Hydrocarbon π Systems with Curvatures Surpassing That of C. by Jackson, Edward A., Steinberg, Brian D., Bancu, Mihail, Wakamiya, Atsushi, Scott, Lawrence T.

    Published in Journal of the American Chemical Society (1/24/2007)

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    An Electrochemical Color-Switchable RGB Dye: Tristable [2]Catenane. by Wei-Qiao Deng, Flood, Amar H., Stoddart, J. Fraser, Goddard, III, William A.

    Published in Journal of the American Chemical Society (11/23/2005)

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    Identification of Novel Small Molecules That Bind to the Loop2 Region of Sclerostin - an in silico Computational Analysis. by MUTHUSAMY, K., MOHAN, S., NAGAMANI, S., KESAVAN, C.

    Published in Physiological Research (2016)

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    Journal Article

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