Search Results - Density functionals

Selective Activation of Methane on Single-Atom Catalyst of Rhodium Dispersed on Zirconia for Direct Conversion. by Yongwoo Kwon, Tae Yong Kim, Gihun Kwon, Jongheop Yi, Hyunjoo Lee

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Toward an Understanding of Selective Alkyne Hydrogenation on Ceria: On the Impact of O Vacancies on H2 Interaction with CeO(111). by Werner, Kristin, Xuefei Weng, Calaza, Florencia, Sterrer, Martin, Kropp, Thomas, Paier, Joachim, Sauer, Joachim, Wilde, Markus, Katsuyuki Fukutani, Shaikhutdinov, Shamil, Freund, Hans-Joachim

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Design of N‑Coordinated Dual-Metal Sites: A Stable and Active Pt-Free Catalyst for Acidic Oxygen Reduction Reaction. by Jing Wang, Zhengqing Huang, Wei Liu, Chunran Chang, Haolin Tang, Zhijun Li, Wenxing Chen, Chunjiang Jia, Tao Yao, Shiqiang Wei, Yuen Wu, Yadong Li

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Interplay between Localized and Free Charge Carriers Can Explain Hot Fluorescence in the CHNHPbBr Perovskite: Time-Domain Ab Initio Analysis. by Zhaosheng Zhang, Long, Run, Tokina, Marina V., Prezhdo, Oleg V.

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Chemical Design and Example of Transparent Bipolar Semiconductors. by Arai, Takeshi, Iimura, Soshi, Kim, Junghwan, Toda, Yoshitake, Ueda, Shigenori, Hosono, Hideo

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Contrasting the Role of Ni/AlO Interfaces in Water-Gas Shift and Dry Reforming of Methane. by Foppa, Lucas, Margossian, Tigran, Sung Min Kim, Muller, Christoph, Copßret, Christophe, Larmier, Kim, Comas-Vives, Aleix

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Non-Metal-Catalyzed Heterodehydrocoupling of Phosphines and Hydrosilanes: Mechanistic Studies of B(CF)-Mediated Formation of P-Si Bonds. by Lipeng Wu, Chitnis, Saurabh S., Haijun Jiao, Annibale, Vincent T., Manners, Ian

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Structure- and Potential-Dependent Cation Effects on CO Reduction at Copper Single-Crystal Electrodes. by Pérez-Gallent, Elena, Marcandalli, Giulia, Figueiredo, Marta Costa, Calle-Vallejo, Federico, Koper, Marc T. M.

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Palladium-Catalyzed Cyclization: Regioselectivity and Structure of Arene-Fused C Derivatives. by Yoshifumi Hashikawa, Atsushi Wakamiya, Yasujiro Murata

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Mechanism of Nakamura's Bisphosphine-Iron-Catalyzed Asymmetric C(sp²)-C(sp³) Cross-Coupling Reaction: The Role of Spin in Controlling Arylation Pathways. by Wes Lee, Jun Zhou, Osvaldo Gutierrez

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DFT and AFIR Study on the Mechanism and the Origin of Enantioselectivity in Iron-Catalyzed Cross-Coupling Reactions. by Sharma, Akhilesh K., Sameera, W. M. C., Masayoshi Jin, Adak, Laksmikanta, Chiemi Okuzono, Takahiro Iwamoto, Masako Kato, Masaharu Nakamura, Keiji Morokuma

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Hetero Cu(III)--Pd(II) Complex of a Dibenzo[g,p]chrysene-Fused Bisdicarbacorrole with Stable Organic Radical Character. by Xian-Sheng Ke, Yongseok Hong, Peiyu Tu, Qing He, Lynch, Vincent M., Dongho Kim, Sessler, Jonathan L.

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Observation of Single Molecule Plasmon-Driven Electron Transfer in Isotopically Edited 4,4'-Bipyridine Gold Nanosphere Oligomers. by Sprague-Klein, Emily A., McAnally, Michael O., Zhdanov, Dmitry V., Zrimsek, Alyssa B., Apkarian, Vartkess A., Seideman, Tamar, Schatz, George C., Van Duyne, Richard P.

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Electronic Structure and Stability of [BX] (X = F-At): A Combined Photoelectron Spectroscopic and Theoretical Study. by Warneke, Jonas, Gao-Lei Hou, Aprà, Edoardo, Jenne, Carsten, Zheng Yang, Zhengbo Qin, Kowalski, Karol, Xue-Bin Wang, Xantheas, Sotiris S.

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Operando Phonon Studies of the Protonation Mechanism in Highly Active Hydrogen Evolution Reaction Pentlandite Catalysts. by Zegkinoglou, Ioannis, Zendegani, Ali, Sinev, Ilya, Kunze, Sebastian, Mistry, Hemma, Hyo Sang Jeon, Jiyong Zhao, Hu, Michael Y., Alp, E. Ercan, Piontek, Stefan, Smialkowski, Mathias, Apfel, Ulf-Peter, Körmann, Fritz, Neugebauer, Jörg, Hickel, Tilmann, Cuenya, Beatriz Roldan

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Reference-Class Problems Are Real: Health-Adjusted Reference Classes and Low Bone Mineral Density. by Binney, Nicholas

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Breathing ROOM. by Orenstein, Beth W.

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Dose-related adaptive reconstruction of DMN in isoflurane administration: a study in the rat. by Guo, Fengru, Li, Yuqin, Jian, Zhaoxin, Cui, Yan, Gong, Wenhui, Li, Airui, Jing, Wei, Xu, Peng, Chen, Ke, Guo, Daqing, Yao, Dezhong, Xia, Yang

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Selective detection of tricyclazole by optical technique using thiomalic acid--modified Au and Ag nanoparticle mixtures. by Yu-Shu Pan, Tsunghsueh Wu, Cho-Chun Hu, Tai-Chia Chiu, Chen-Hao Yeh, Yang-Wei Lin

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The 2,3-epoxy naphthoquinol produced by endophyte Arthrinium marii M-211. by Sofian, Ferry Ferdiansyah, Suzuki, Takuma, Supratman, Unang, Harneti, Desi, Maharani, Rani, Salam, Supriatno, Abdullah, Fajar Fauzi, Yoshida, Jun, Ito, Yoshiaki, Koseki, Takuya, Shiono, Yoshihito

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