Search Results - Density functionals

Experimental and Computational Investigation of C-N Bond Activation in Ruthenium N-Heterocyclic Carbene Complexes. by Häller, L. Jonas L., Page, Michael J., Erhardt, Stefan, Macgregor, Stuart A., Mahon, Mary F., Naser, M. Abu, Vélez, Andrea, Whittlesey, Michael K.

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Bridging the Gap between Electrochemical and Organometallic Activation: Benzyl Chloride Reduction at Silver Cathodes. by Yi-Fan Huang, De-Yin Wu, An Wang, Bin Ren, Rondinini, Sandra, Zhong-Qun Tian, Amatore, Christian

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Theoretical Investigation of the Mechanism and Dynamics of Intramolecular Coherent Resonance Energy Transfer in Soft Molecules: A Case Study of Dithia-anthracenophane. by Lei Yang, Caprasecca, Stefano, Mennucci, Benedetta, Seogjoo Jang

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Two-Dimensional Polymer Formation on Surfaces: Insight into the Roles of Precursor Mobility and Reactivity. by Bieri, Marco, Nguyen, Manh-Thuong, Gröning, Oliver, Cai, Jinming, Treier, Matthias, Aït-Mansour, Kamel, Ruffieux, Pascal, Pignedoli, Carlo A., Passerone, Daniele, Kastler, Marcel, Müllen, Klaus, Fasel, Roman

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What Determines the Inhibition Effectiveness of ATA, BTAH, and BTAOH Corrosion Inhibitors on Copper? by Kokalj, Anton, Peljhan, Sebastijan, Finšgar, Matjaž, Milošev, Ingrid

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Ozone Oxidation of Surface-Adsorbed Polycyclic Aromatic Hydrocarbons: Role of PAH-Surtace Interaction. by Chu, Sophie N., Sands, Sophia, Tomasik, Michelle A., Lee, Paul S., McNeill, V. Faye

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Cu(I)-Amido Complexes in the Ullmann Reaction: Reactions of Cu(I)-Amido Complexes with lodoarenes with and without Autocatalysis by CuI. by Giri, Ramesh, Hartwig, John F.

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Experimental and Theoretical Comparison of the O K-Edge Nonresonant Inelastic X-ray Scattering and X-ray Absorption Spectra of NaReO. by Bradley, Joseph A., Ping Yang, Batista, Enrique A., Boland, Kevin S., Burns, Carol J., Clark, David L., Conradson, Steven D., Kozimor, Stosh A., Martin, Richard L., Seidler, Gerald T., Scott, Brian L., Shuh, David K., Tyliszczak, Tolek, Wilkerson, Marianne P., Wolfsberg, Laura E.

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Structure and Bonding of Isoleptic Coinage Metal (Cu, Ag, Au) Dimethylaminonitrenes in the Gas Phase. by Fedorov, Alexey, Couzijn, Erik P. A., Nagornova, Natalia S., Boyarkin, Oleg V., Rizzo, Thomas R., Chen, Peter

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Mixed Low-Dimensional Nanomaterial: 2D Ultranarrow MoS Inorganic Nanoribbons Encapsulated in Quasi-1D Carbon Nanotubes. by Zhiyong Wang, Hong Li, Zheng Liu, Zujin Shi, Jing Lu, Suenaga, Kazu, Soon-Ku Joung, Okazaki, Toshiya, Zhennan Gu, Jing Zhou, Zhengxiang Gao, Guangping Li, Sanvito, Stefano, Enge Wang, Lijima, Sumio

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Charge Localization in Isolated Mixed-Valence Complexes: An STM and Theoretical Study. by Yuhui Lu, Quardokus, Rebecca, Lent, Craig S., Justaud, Frederic, Lapinte, Claude, Kandel, S. Alex

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Solvation Effects on S K-Edge XAS Spectra of Fe-S Proteins: Normal and Inverse Effects on WT and Mutant Rubredoxin. by Ning Sun, Dey, Abhishek, Zhiguang Xiao, Wedd, Anthony G., Hodgson, Keith O., Hedman, Britt, Solomon, Edward I.

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Probing the Rate of Hole Transfer in Oxidized Porphyrin Dyads Using Thallium Hyperfine Clocks. by Diers, James R., Taniguchi, Masahiko, Holten, Dewey, Lindsey, Jonathan S., Bocian, David F.

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Electron Transport Properties of Atomic Carbon Nanowires between Graphene Electrodes. by Shen, Lei, Zeng, Minggang, Yang, Shuo-Wang, Zhang, Chun, Wang, Xuefeng, Yuanping Feng

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Copper-Catalyzed Enantioselective Propargylic Amination of Propargylic Esters with Amines: Copper–Allenylidene Complexes as Key Intermediates. by Hattori, Gaku, Sakata, Ken, Matsuzawa, Hiroshi, Tanabe, Yoshiaki, Miyake, Yoshihiro, Nishibayashi, Yoshiaki

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Peroxo–Iron Mediated Deformylation in Sterol 14α-Demethylase Catalysis. by Sen, Kakali, Hackett, John C.

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What Factors Influence the Rate Constant of Substrate Epoxidation by Compound I of Cytochrome P450 and Analogous Iron(IV)-Oxo Oxidants? by Kumar, Devesh, Karamzadeh, Baharan, Sastry, G. Narahari, de Visser, Sam P.

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Manganese Catalysts for C-H Activation: An Experimental! Theoretical Study Identifies the Stereoelectronic Factor That Controls the Switch between Hydroxylation and Desaturation Pa... by Hull, Jonathan F., BaIceIIs, David, Sauer, Effiette L. O., Raynaud, Christophe, Brudvig, Gary W., Crabtree, Robert H., Eisenstein, Odile

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Gas-Phase Vibrational Spectroscopy of Microhydrated Magnesium Nitrate Ions [MgNO(HO)]. by Jiang, Ling, Wende, Torsten, Bergmann, Risshu, Meijer, Gerard, Asmis, Knut A.

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Unprecedented Near-Infrared (NIR) Emission in Diplatinum(lII) (d–d) Complexes at Room Temperature. by Bennett, Martin A., Bhargava, Suresh K., Eddie Chung-Chin Cheng, Wai Han Lam, Terence Kwok-Ming Lee, Privér, Steven H., WagIer, Jörg, WiIIis, Anthony C., Vivian Wing-Wah Yam

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