Resultados de búsqueda - Density functionals

Redox-Neutral α-Oxygenation of Amines: Reaction Development and Elucidation of the Mechanism. por Richers, Matthew T., Breugst, Martin, Platonova, Alena Yu., Ullrich, Anja, Dieckmann, Arne, Houk, K. N., Seidel, Daniel

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A New Highly Fluorescent and Symmetric Pyrrole-BF Chromophore: BOPHY. por Tamgho, Ingrid-Suzy, Hasheminasab, Abed, Engle, James T., Nemykin, Victor N., Ziegler, Christopher J.

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An Overlooked yet Ubiquitous Fluoride Congenitor: Binding Bifluoride in Triazolophanes Using Computer-Aided Design. por Ramabhadran, Raghunath O., Yun Liu, Yuran Hua, Ciardi, Moira, Flood, Amar H., Raghavachari, Krishnan

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Photoinduced C-C Reactions on Insulators toward Photolithography of Graphene Nanoarchitectures. por Palma, Carlos-Andres, Diller, Katharina, Berger, Reinhard, Welle, Alexander, Björk, Jonas, Cabellos, Jose Luis, Mowbray, Duncan J., Papageorgiou, Anthoula C., Ivleva, Natalia P., Matich, Sonja, Margapoti, Emanuela, Niessner, Reinhard, Menges, Bernhard, Reichert, Joachim, Xinliang Feng, Räder, Hans Joachim, Klappenberger, Florian, Rubio, Angel, Müllen, Klaus, Barth, Johannes V.

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Intramolecular Electron Transfer in Bipyridinium Disulfides. por Hall, Gabriel B., Rudresha Kottani, Felton, Greg A. N., Takuhei Yamamoto, Evans, Dennis H., Glass, Richard S., Lichtenberger, Dennis L.

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Empirical and Theoretical Insights into the Structural Features and Host-Guest Chemistry of ML Tube Architectures. por Wenjing Meng, League, Aaron B., Ronson, Tanya K., Clegg, Jack K., Isley III, William C., Semrouni, David, Gagliardi, Laura, Cramer, Christopher J., Nitschke, Jonathan R.

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CO Oxidation Promoted by Gold Atoms Supported on Titanium Oxide Cluster Anions. por Xiao-Na Li, Zhen Yuan, Sheng-Gui He

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The Reaction Rates of O with Closed-Shell and Open-Shell Al and Ga Clusters under Single-Collision Conditions: Experimental and Theoretical Investigations toward a Generally Valid... por Neumaier, Marco, Olzmann, Matthias, Kiran, Boggavarapu, Bowen, Kit H., Eichhorn, Bryan, Stokes, Sarah T., Buonaugurio, Angela, Burgert, Ralf, Schnöckel, Hansgeorg

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Wurtzite CuGaO: A New Direct and Narrow Band Gap Oxide Semiconductor Applicable as a Solar Cell Absorber. por Takahisa Omata, Hiraku Nagatani, Issei Suzuki, Masao Kita, Hiroshi Yanagi, Naoki Ohashi

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Large Entropic Effects on the Thermochemistry of Silicon Nanodusty Plasma Constituents. por Seal, Prasenjit, Truhlar, Donald G.

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Spectral Tuning of Rhodopsin and Visual Cone Pigments. por Xiuwen Zhou, Sundholm, Dage, Wesołowski, Tomasz A., Kaila, Ville R I.

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Theoretical Prediction and Experimental Confirmation of Unusual Ternary Ordered Semiconductor Compounds in Sr-Pb-S System. por Shiqiang Hao, Li-Dong Zhao, Chang-Qiang Chen, Dravid, Vinayak P., Kanatzidis, Mercouri G., Wolverton, Christopher M.

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Identification of a Highly Luminescent Au(SG) Nanocluster. por Yong Yu, Zhentao Luo, Chevrier, Daniel M., Tai Leong, David, Peng Zhang, De-en Jiang, Jianping Xie

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Pressure Induced Phase Transitions and Metallization of a Neutral Radical Conductor. por Wong, Joanne W. L., Mailman, Aaron, Lekin, Kristina, Winter, Stephen M., Wenjun Yong, Jianbao Zhao, Garimella, Subrahmanyam V., Tse, John S., Secco, Richard A., Desgreniers, Serge, Ohishi, Yasuo, Borondics, Ferenc, Oakley, Richard T.

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Why Are Diphenylalanine-Based Peptide Nanostructures so Rigid? Insights from First Principles Calculations. por Azuri, Ido, Adler-Abramovich, Lihi, Gazit, Ehud, Hod, Oded, Kronik, Leeor

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A Dimethylgallium Boryl Complex and Its Methyllithium Addition Compound. por Dettenrieder, Nicole, Schädle, Christoph, Maichle-Mössmer, Cäcilia, Sirsch, Peter, Anwander, Reiner

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Palladium-Catalyzed Meta-Selective C-H Bond Activation with a Nitrile-Containing Template: Computational Study on Mechanism and Origins of Selectivity. por Yun-Fang Yang, Gui-Juan Cheng, Peng Liu, Dasheng Leow, Tian-Yu Sun, Ping Chen, Xinhao Zhang, Jin-Quan Yu, Yun-Dong Wu, Houk, K. N.

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N-Annulated Perylene as An Efficient Electron Donor for Porphyrin-Based Dyes: Enhanced Light-Harvesting Ability and High-Efficiency Co(II/III)-Based Dye-Sensitized Solar Cells. por Jie Luo, Mingfei Xu, Renzhi Li, Kuo-Wei Huang, Changyun Jiang, Qingbiao Qi, Wangdong Zeng, Jie Zhang, Chunyan Chi, Peng Wang, Jishan Wu

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Urban volumetrics: From vertical to volumetric urbanisation and its extensions to empirical morphological analysis. por Bruyns, Gerhard JB, Higgins, Christopher D, Nel, Darren H

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Enantioselective Polymerization of Epoxides Using Biaryl-Linked Bimetallic Cobalt Catalysts: A Mechanistic Study. por Ahmed, Syud M., Poater, Albert, Childers, M. Ian, Widger, Peter C. B., LaPointe, Anne M., Lobkovsky, Emil B., Coates, Geoffrey W., Cavallo, Luigi

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