Resultados de búsqueda - Density functionals

Experimental and Theoretical Electron Density Analysis of Copper Pyrazine Nitrate Quasi-Low-Dimensional Quantum Magnets. por Dos Santos, Leonardo H. R., Lanza, Arianna, Barton, Alyssa M., Brambleby, Jamie, Blackmore, William J. A., Goddard, Paul A., Fan Xiao, Williams, Robert C., Lancaster, Tom, Pratt, Francis L., Blundell, Stephen J., Singleton, John, Manson, Jamie L., Macchi, Piero

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Transition States of Vicinal Diamine-Catalyzed Aldol Reactions. por Simon, Adam, Yu-hong Lam, Houk, K. N.

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Isolation of Hypervalent Group-16 Radicals and Their Application in Organic-Radical Batteries. por Yasuyuki Imada, Hideyuki Nakano, Ko Furukawa, Ryohei Kishi, Masayoshi Nakano, Hitoshi Marayama, Masaaki Nakamoto, Akira Sekiguchi, Masahiro Ogawa, Toshiaki Ohta, Yohsuke Yamamoto

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Quantal Density Functional Theory II. Approximation Methods and Applications. por Valone, Steven M.

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Impact of Zeolite Aging in Hot Liquid Water on Activity for Acid-Catalyzed Dehydration of Alcohols. por Vjunov, Aleksei, Derewinski, Miroslaw A., Fulton, John L., Camaioni, Donald M., Lercher, Johannes A.

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First-Principles Modeling of a Dye-Sensitized TiO/lrO Photoanode for Water Oxidation. por Pastore, Mariachiara, De Angelis, Filippo

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One-pot synthesis of sodium alginate-grafted-terpolymer hydrogel for As(III) and V(V) removal: In situ anchored comonomer and DFT studies on structures. por Mondal, Himarati, Karmakar, Mrinmoy, Ghosh, Narendra Nath, Maiti, Dilip K., Chattopadhyay, Pijush Kanti, Singha, Nayan Ranjan

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Catalytic function of ferric oxide and effect of water on the formation of sulfur trioxide. por Dai, Gaofeng, Wang, Xuebin, You, Hongjun, Wang, Yongbing, Shan, Zhiliang, Tan, Houzhang

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Structural Evolution of Atomically Precise Thiolated Bimetallic [AuCu(SR)] (n = 0, 2, 4, 6) Nanoclusters. por Huayan Yang, Yu Wang, Juanzhu Yan, Xi Chen, Xin Zhang, Häkkinen, Hannu, Nanfeng Zheng

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Solution Structures of Lithium Amino Alkoxides Used in Highly Enantioselective 1,2-Additions. por Bruneau, Angela M., Liou, Lara, Collum, David B.

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A Computational Mechanistic Study of an Unprecedented Heck-Type Relay Reaction: Insight into the Origins of Regio- and Enantioselectivities. por Yanfeng Dang, Shuanglin Qu, Zhi-Xiang Wang, Xiaotai Wang

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On the Conditional Distribution of the Multivariate t Distribution. por Ding, Peng

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Success in Making Zn from Atomic Zn Encapsulated in an MFI-Type Zeolite with UV Light Irradiation. por Akira Oda, Hiroe Torigoe, Atsushi Itadani, Takahiro Ohkubo, Takashi Yumura, Hisayoshi Kobayashi, Yasushige Kuroda

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Hemichelation, a Way To Stabilize Electron-Unsaturated Complexes: The Case of T-Shaped Pd and Pt Metallacycles. por Werlé, Christophe, Bailly, Corinne, Karmazin-Brelot, Lydia, Le Goff, Xavier-Frédéric, Ricard, Louis, Djukic, Jean-Pierre

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DFT Computational Study of the Methanolytic Cleavage of DNA and RNA Phosphodiester Models Promoted by the Dinuclear Zn Complex of 1,3-Bis(1,5,9-triazacyclododec-1-yl)propane. por Maxwell, Christopher I., Mosey, Nicholas J., Stan Brown, R.

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Phosphoryl Transfers of the Phospholipase D Superfamily: A Quantum Mechanical Theoretical Study. por DeYonker, Nathan J., Webster, Charles Edwin

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Identification of the +2 Oxidation State for Uranium in a Crystalline Molecular Complex, [K(2.2.2-Cryptand)][(CHSiMe)U]. por MacDonald, Matthew R., Fieser, Megan E., Bates, Jefferson E., Ziller, Joseph W., Furche, Filipp, Evans, William J.

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Carrier Generation in Multicomponent Wide-Bandgap Oxides: InGaZnO. por Murat, Altynbek, Adler, Alexander U., Mason, Thomas O., Medvedeva, Julia E.

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Unveiling the Reactivity of Propargylic Hydroperoxides under Gold Catalysis. por Alcaide, Benito, Almendros, Pedro, Quirós, M. Teresa, López, Ramón, Menéndez, Maria I., Sochacka-Ćwiła, Aleksandra

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Combining Meyer–Schuster Rearrangement with Aldol and Mannich Reactions: Theoretical Study of the Intermediate Interception Strategy. por Kalek, Marcin, Himo, Fahmi

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