Search Results - Density functionals

Hidden Beneath the Surface: Origin of the Observed Enantioselective Adsorption on PdGa(111). by Yakutovich, Aliaksandr V., Hoja, Johannes, Passerone, Daniele, Tkatchenko, Alexandre, Pignedoli, Carlo A.

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Boron Analogue of Vinylidene Dication Supported by Phosphines. by Lu, Wei, Li, Yongxin, Ganguly, Rakesh, Kinjo, Rei

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Metal as Source of Chirality in Octahedral Complexes with Tripodal Tetradentate Ligands. by Carmona, María, Rodríguez, Ricardo, Passarelli, Vincenzo, Lahoz, Fernando J., García-Orduña, Pilar, Carmona, Daniel

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Unimolecular Reaction Pathways of a γ‑Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods. by Grambow, Colin A., Jamal, Adeel, Yi-Pei Li, Green, William H., Zádor, Judit, Suleimanov, Yury V.

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Large Converse Piezoelectric Effect Measured on a Single Molecule on a Metallic Surface. by Stetsovych, Oleksandr, Mutombo, Pingo, Švec, Martin, Šámal, Michal, Nejedlý, Jindřich, Císařová, Ivana, Vázquez, Héctor, Moro-Lagares, María, Berger, Jan, Vacek, Jaroslav, Stará, Irena G., Starý, Ivo, Jelínek, Pavel

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Orbitally Matched Edge-Doping in Graphene Nanoribbons. by Durr, Rebecca A., Haberer, Danny, Blackwell, Raymond, Kalayjian, Alin Miksi, Marangoni, Tomas, 8224Fischer, Felix R, Lee, Yea-Lee, Louie, Steven G., Ihm, Jisoon

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The Key Ru=O Intermediate of Site-Isolated Mononuclear Water Oxidation Catalyst Detected by in Situ X-ray Absorption Spectroscopy. by Lebedev, Dmitry, Galvan, Yuliana Pineda, Tokimaru, Yuki, Fedorov, Alexey, Kaeffer, Nicolas, Coperet, Christophe, Pushkar, Yulia

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Tuning the Swing Effect by Chemical Functionalization of Zeolitic Imidazolate Frameworks. by Hobday, Claire L., Bennett, Thomas D., Jimenez, David Fairen, Graham, Alexander J., Morrison, Carole A., Allan, David R., Düren, Tina, Moggach, Stephen A.

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Energetics of van der Waals Adsorption on the Metal-Organic Framework NU-1000 with Zr-oxo, Hydroxo, and Aqua Nodes. by Zhang, Wei, Ma, Yuanyuan, Santos-Lopez, Iván A., Lownsbury, James M., Yu, Haoyu, Liu, Wei-Guang, Truhlar, Donald G., Campbell, Charles T., Vilches, Oscar E.

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Synthesis, Structures, and Properties of Hexapole Helicenes: Assembling Six [5]Helicene Substructures into Highly Twisted Aromatic Systems. by Hosokawa, Tomoka, Takahashi, Yusuke, Matsushima, Tomoya, Watanabe, Soichiro, Kikkawa, Shoko, Azumaya, Isao, Tsurusaki, Akihiro, Kamikawa, Ken

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Cooperative Bond Scission in a Soft Porous Crystal Enables Discriminatory Gate Opening for Ethylene over Ethane. by Sen, Susan, Nobuhiko Hosono, Jia-Jia Zheng, Shinpei Kusaka, Ryotaro Matsuda, Shigeyoshi Sakaki, Susumu Kitagawa

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Computational Exploration of Concerted and Zwitterionic Mechanisms of Diels-Alder Reactions between 1,2,3-Triazines and Enamines and Acceleration by Hydrogen-Bonding Solvents. by Yun-Fang Yang, Peiyuan Yu, Houk, K. N.

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Regio- and Chemoselective Hydrogenation of Dienes to Monoenes Governed by a Well-Structured Bimetallic Surface. by Masayoshi Miyazaki, Shinya Furukawa, Takayuki Komatsu

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Radical Multicomponent Carboamination of [1.1.1]Propellane. by Junichiro Kanazawa, Katsuya Maeda, Masanobu Uchiyama

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Reconstructing the Surface of Gold Nanoclusters by Cadmium Doping. by Qi Li, Lambright, Kelly J., Taylor, Michael G., Kirschbaum, Kristin, Tian-Yi Luo, Jianbo Zhao, Mpourmpakis, Giannis, Mokashi-Punekar, Soumitra, Rosi, Nathaniel L., Rongchao Jin

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Molecular Iridium Complexes in Metal-Organic Frameworks Catalyze CO Hydrogenation via Concerted Proton and Hydride Transfer. by Bing An, Lingzhen Zeng, Mei Jia, Zhe Li, Zekai Lin, Yang Song, Yang Zhou, Jun Cheng, Cheng Wang, Wenbin Lin

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Molecular Scaffolding Strategy with Synergistic Active Centers To Facilitate Electrocatalytic CO Reduction to Hydrocarbon/Alcohol. by Yan Jiao, Yao Zheng, Ping Chen, Jaroniec, Mietek, Shi-Zhang Qiao

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Quantitative Evidence for Lanthanide-Oxygen Orbital Mixing in CeO, PrO, and TbO. by Minasian, Stefan G., Batista, Enrique R., Booth, Corwin H., Clark, David L., Keith, Jason M., Kozimor, Stosh A., Lukens, Wayne W., Martin, Richard L., Shuh, David K., Stieber, S. Chantal E., Tylisczcak, Tolek, Xiao-dong Wen

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High-Energy-Resolution Fluorescence-Detected X‑ray Absorption of the Q Intermediate of Soluble Methane Monooxygenase. by Castillo, Rebeca G., Banerjee, Rahul, Allpress, Caleb J., Rohde, Gregory T., Bill, Eckhard, Que, Jr.,, Lawrence, Lipscomb, John D., DeBeer, Serena

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Origins of Enantioselectivity in Asymmetric Radical Additions to Octahedral Chiral-at-Rhodium Enolates: A Computational Study. by Shuming Chen, Xiaoqiang Huang, Meggers, Eric, Houk, K. N.

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