Resultados de búsqueda - Density functionals

Spectroscopic and DFT Studies of Second-Sphere Variants of the Type 1 Copper Site in Azurin: Covalent and Nonlocal Electrostatic Contributions to Reduction Potentials. por Hadt, Ryan G., Ning Sun, Marshall, Nicholas M., Hodgson, Keith O., Hedman, Britt, Yi Lu, Solomon, Edward I.

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Detection of the Water-Binding Sites of the Oxygen-Evolving Complex of Photosystem II Using W-Band 170 Electron-Electron Double Resonance-Detected NMR Spectroscopy. por Rapatskiy, Leonid, Cox, Nicholas, Savitsky, Anton, Ames, William M., Sander, Julia, Nowaczyk, Marc. M., Rögner, Matthias, Boussac, Alain, Neese, Frank, Messinger, Johannes, Lubitz, Wolfgang

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Ab Initio QM/MM Free Energy Simulations of Peptide Bond Formation in the Ribosome Support an Eight-Membered Ring Reaction Mechanism. por Jun Xu, Zhang, John Z. H., Xiang, Yun

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Ab Initio Study of Magnesium and Magnesium Hydride Nanoclusters and Nanocrystals: Examining Optimal Structures and Compositions for Efficient Hydrogen Storage. por Koukaras, Emmanuel N., Zdetsis, Aristides D., Sigalas, Michael M.

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Ab Initio Time-Domain Study of the Triplet State in a Semiconducting Carbon Nanotube: Intersystem Crossing, Phosphorescence Time, and Line Width. por Habenicht, Bradley F., Prezhdo, Oleg V.

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Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase. por Shi, Siqi, Peng Lu, Zhongyi Liu, Yue Qi, Hector, Jr., Louis G., Hong Li, Harris, Stephen J.

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Tuning the Gate Opening Pressure of Metal–Organic Frameworks (MOFs) for the Selective Separation of Hydrocarbons. por Nijem, Nour, Haohan Wu, Canepa, Pieremanuele, Marti, Anne, Balkus, Jr., Kenneth J., Thonhauser, Timo, Jing Li, Chabal, Yves J.

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How and When Does an Unusual and Efficient Photoredox Reaction of 2-(1-Hydroxyethyl) 9,10-Anthraquinone Occur? A Combined Time-Resolved Spectroscopic and DFT Study. por Jiani Ma, Tao Su, Ming-De Li, Wei Du, Jinqing Huang, Xiangguo Guan, Phillips, David Lee

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Kinetically Blocked Stable Heptazethrene and Octazethrene: Closed-Shell or Open-Shell in the Ground State? por Yuan Li, Wee-Kuan Heng, Byung Sun Lee, Naoki Aratani, Zafra, José L., Bao, Nina, Lee, Richmond, Young Mo Sung, Zhe Sun, Kuo-Wei Huang, Webster, Richard D., López Navarrete, Juan T., Dongho Kim, Atsuhiro Osuka, Casado, Juan, Jun Ding, Jishan Wu

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Probing Cation and Vacancy Ordering in the Dry and Hydrated Yttrium-Substituted BaSnO Perovskite by NMR Spectroscopy and First Principles Calculations: Implications for Proton Mobi... por Lucienne Buannic, Blanc, Frédéric, Middlemiss, Derek S., Grey, Clare P.

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Stable Alkanes Containing Very Long Carbon-Carbon Bonds. por Fokin, Andrey A., Chernish, Lesya V., Gunchenko, Pavel A., Tikhonchuk, Evgeniya Yu., Hausmann, Heike, MichaelvSerafin, Dahl, Jeremy E. P., Carlson, Robert M. K., Schreiner, Peter R.

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Structural and Theoretical Basis for Ligand Exchange on Thiolate Monolayer Protected Gold Nanoclusters. por Heinecke, Christine L., Ni, Thomas W., Malola, Sami, Mäkinen, Ville, Wong, O. Andrea, Häkkinen, Hannu, Ackerson, Christopher J.

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First-Principles Study of the Role of Interconversion Between NO, NO, cis-ONO-NO, and trans-ONO-NO in Chemical Processes. por Wei-Guang Liu, Goddard, III, William A.

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The Golden Pathway to Thiolate-Stabilized Nanoparticles: Following the Formation of Gold(I) Thiolate from Gold(III) Chloride. por Barngrover, Brian M., Aikens, Christine M.

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Applications of NMR Crystallography to Problems in Biomineralization: Refinement of the Crystal Structure and P Solid-State NMR Spectral Assignment of Octacalcium Phosphate. por Davies, Erika, Duer, Melinda J., Ashbrook, Sharon E., Griffin, John M.

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[FeO(TBC)(CHCN)]: Comparative Reactivity of Iron(IV)-Oxo Species with Constrained Equatorial Cyclam Ligation. por Wilson, Samuel A., Junying Chen, Seun-woo Hong, Yong-Min Lee, Clémancey, Martin, Garcia-Serres, Ricardo, Nomura, Takashi, Ogura, Takashi, Latour, Jean-Marc, Hedman, Britt, Hodgson, Keith O., Wonwoo Nam, Solomon, Edward I.

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Graphane/Fluorographene Bilayer: Considerable C–H⋯F–C Hydrogen Bonding and Effective Band Structure Engineering. por Yafei Li, Fengyu Li, Zhongfang Chen

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Ligand Field Effect at Oxide—Metal Interface on the Chemical Reactivity of Ultrathin Oxide Film Surface. por Jaehoon Jung, Hyung-Joon Shin, Yousoo Kim, Maki Kawai

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A New Type of Strong Metal–Support Interaction and the Production of H through the Transformation of Water on Pt/CeO(111) and Pt/CeO/TiO(110) Catalysts. por Bruix, Albert, Rodriguez, José A., Ramírez, Pedro J., Senanayake, Sanjaya D., Evans, Jaime, Park, Joon B., Stacchiola, Dario, Liu, Ping, Hrbek, Jan, Illas, Francesc

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Oxidation of an Organic Adlayer: A Bird's Eye View. por Waldmann, Thomas, Künzel, Daniela, Hoster, Harry E., Groß, Axel, Behm, R. Jürgen

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