Search Results - Density functionals

Localized Excitation of Ti Ions in the Photoabsorption and Photocatalytic Activity of Reduced Rutile TiO. by Zhiqiang Wang, Bo Wen, Qunqing Hao, Li-Min Liu, Chuanyao Zhou, Xinchun Mao, Xiufeng Lang, Wen-Jin Yin, Dongxu Dai, Selloni, Annabella, Xueming Yang

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A Terminal N Complex of High-Spin Iron(I) in a Weak, Trigonal Ligand Field. by McSkimming, Alex, Harman, W. Hill

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Nanopatterning of Surfaces with Monometallic and Heterobimetallic 1D Coordination Polymers: A Molecular Tectonics Approach at the Solid/Liquid Interface. by El Garah, Mohamed, Marets, Nicolas, Mauro, Matteo, Aliprandi, Alessandro, Bonacchi, Sara, De Cola, Luisa, Ciesielski, Artur, Bulach, Véronique, Hosseini, Mir Wais, Samorì, Paolo

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Tunable Optical Properties and Charge Separation in CHNHSnPbI/TiO-Based Planar Perovskites Cells. by Hong-Jian Feng, Paudel, Tula R., Tsymbal, Evgeny Y., Xiao Cheng Zeng

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Molecular Donor--Bridge--Acceptor Strategies for High-Capacitance Organic Dielectric Materials. by Heitzer, Henry M., Marks, Tobin J., Ratner, Mark A.

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Triplet State Delocalization in a Conjugated Porphyrin Dimer Probed by Transient Electron Paramagnetic Resonance Techniques. by Tait, Claudia E., Neuhaus, Patrik, Anderson, Harry L., Timmel, Christiane R.

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Mechanistic Insight into Ketone α-Alkylation with Unactivated Olefins via C-H Activation Promoted by Metal-Organic Cooperative Catalysis (MOCC): Enriching the MOCC Chemistry. by Yanfeng Dang, Shuanglin Qu, Yuan Tao, Xi Deng, Zhi-Xiang Wang

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Gas Phase Uranyl Activation: Formation of a Uranium Nitrosyl Complex from Uranyl Azide. by Yu Gong, de Jong, Wibe A., Gibson, John K.

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Nickel-Catalyzed Cross-Coupling of Photoredox-Generated Radicals: Uncovering a General Manifold for Stereoconvergence in Nickel-Catalyzed Cross-Couplings. by Gutierrez, Osvaldo, Tellis, John C., Primer, David N., Molander, Gary A., Kozlowski, Marisa C.

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The Homogeneous Reduction of CO by [Ni(cyclam)]: Increased Catalytic Rates with the Addition of a CO Scavenger. by Froehlich, Jesse D., Kubiak, Clifford P.

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A Fine Line Separates Carbocations from Diradical Ions in Donor-Unconjugated Cations. by Albright, Toshia R., Winter, Arthur H.

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Five-Fold Twinned PdNiAg Nanocrystals with Increased Surface Ni Site Availability to Improve Oxygen Reduction Activity. by Suli Liu, Qinghua Zhang, Yafei Li, Min Han, Lin Gu, Cewen Nan, Jianchun Bao, Zhihui Dai

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Origins of Stereoselectivity in Intramolecular Aldol Reactions Catalyzed by Cinchona Amines. by Yu-hong Lam, Houk, K. N.

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The Mechanism of a Ligand-Promoted C(sp³)--H Activation and Arylation Reaction via Palladium Catalysis: Theoretical Demonstration of a Pd(II)/Pd(IV) Redox Manifold. by Yanfeng Dang, Shuanglin Qu, Nelson, John W., Pham, Hai D., Zhi-Xiang Wang, Xiaotai Wang

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Cation-Dependent Intrinsic Electrical Conductivity in Isostructural Tetrathiafulvalene-Based Microporous Metal-Organic Frameworks. by Park, Sarah S., Hontz, Eric R., Sun, Lei, Hendon, Christopher H., Walsh, Aron, Van Voorhis, Troy, Dincă, Mircea

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Rhodium-Catalyzed C-H Activation of Phenacyl Ammonium Salts Assisted by an Oxidizing C-N Bond: A Combination of Experimental and Theoretical Studies. by Songjie Yu, Song Liu, Yu Lan, Boshun Wan, Xingwei Li

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Optical Properties of Disilane-Bridged Donor-Acceptor Architectures: Strong Effect of Substituents on Fluorescence and Nonlinear Optical Properties. by Masaki Shimada, Yoshinori Yamanoi, Tomonori Matsushita, Takashi Kondo, Eiji Nishibori, Akari Hatakeyama, Kunihisa Sugimoto, Hiroshi Nishihara

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Nano-Gold Corking and Enzymatic Uncorking of Carbon Nanotube Cups. by Yong Zhao, Burkert, Seth C., Yifan Tang, Sorescu, Dan C., Kapralov, Alexandr A., Shurin, Galina V., Shurin, Michael R., Kagan, Valerian E., Star, Alexander

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Captodatively Stabilized Biradicaloids as Chromophores for Singlet Fission. by Jin Wen, Havlas, Zdenĕk, Michl, Josef

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Evidence of σ- and π-Dimerization in a Series of Phenalenyls. by Zhongyu Mou, Kazuyuki Uchida, Takashi Kubo, Miklos Kertesz

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