Resultados de búsqueda - Density functionals

Polycationic Ligands in Gold Catalysis: Synthesis and Applications of Extremely π-Acidic Catalysts. por Carreras, Javier, Gopakumar, Gopinadhanpillai, Liangu Gu, Gimeno, Ana, Linowski, Pawel, Petuškova, Jekaterina, Thiel, Walter, Alcarazo, Manuel

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Relative Unidirectional Translation in an Artificial Molecular Assembly Fueled by Light. por Hao Li, Chuyang Cheng, McGonigal, Paul R., Fahrenbach, Albert C., Frasconi, Marco, Wei-Guang Liu, Zhixue Zhu, Yanli Zhao, Chenfeng Ke, Juying Lei, Young, Ryan M., Dyar, Scott M., Co, Dick T., Ying-Wei Yang, Botros, Youssry Y., Goddard III, William A, Wasielewski, Michael R., Dean Astumian, R., Fraser Stoddart, J.

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Dibenzoheptazethrene Isomers with Different Biradical Characters: An Exercise of Clar's Aromatic Sextet Rule in Singlet Biradicaloids. por Zhe Sun, Sangsu Lee, Kyu Hyung Park, Xiaojian Zhu, Wenhua Zhang, Bin Zheng, Pan Hu, Zebing Zeng, Soumyajit Das, Yuan Li, Chunyan Chi, Run-Wei Li, Kuo-Wei Huang, Jun Ding, Dongho Kim, Jishan Wu

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Reconciliation of Chemical, Enzymatic, Spectroscopic and Computational Data To Assign the Absolute Configuration of the DNA Base Lesion Spiroiminodihydantoin. por Fleming, Aaron M., Orendt, Anita M., Yanan He, Zhu, Judy, Dukor, Rina K., Burrows, Cynthia J.

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Metal Oxide Nanoparticle Growth on Graphene via Chemical Activation with Atomic Oxygen. por Johns, James E., Alaboson, Justice M. P., Patwardhan, Sameer, Ryder, Christopher R., Schatz, George C., Hersam, Mark C.

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From a Zwitterionic Phosphasilene to Base Stabilized Silyliumylidene-Phosphide and Bis(silylene) Complexes. por Breit, Nora C., Szilvási, Tibor, Tsuyoshi Suzuki, Gallego, Daniel, Shigeyoshi Inoue

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Importance of Metal Hydration on the Selectivity of Mg versus Ca in Magnesium Ion Channels. por Dudev, Todor, Lim, Carmay

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Enediolate–Dilithium Amide Mixed Aggregates in the Enantioselective Alkylation of Arylacetic Acids: Structural Studies and a Stereochemical Model. por Yun Ma, Stivala, Craig E., Wright, Ashley M., Hayton, Trevor, Jun Liang, Keresztes, Ivan, Lobkovsky, Emil, Collum, David B., Zakarian, Armen

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π-Electron Conjugation in Two Dimensions. por Gutzler, Rico, Perepichka, Dmitrii F.

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β-Technetium Dichloride: Solid-State Modulated Structure, Electronic Structure, and Physical Properties. por Malliakas, Christos D., Poineau, Frederic, Johnstone, Erik V., Weck, Philippe F., Kim, Eunja, Scott, Brian L., Forster, Paul M., Kanatzidis, Mercouri G., Czerwinski, Kenneth R., Sattelberger, Alfred P.

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Dipalladium(I) Terphenyl Diphosphine Complexes as Models for Two-Site Adsorption and Activation of Organic Molecules. por Lin, Sibo, Herbert, David E., Velian, Alexandra, Day, Michael W., Agapie, Theodor

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Elucidating the Breathing of the Metal–Organic Framework MIL-53(Sc) with ab Initio Molecular Dynamics Simulations and in Situ X-ray Powder Diffraction Experiments. por Linjiang Chen, Mowat, John P. S., Fairen-Jimenez, David, Morrison, Carole A., Thompson, Stephen P., Wright, Paul A., Düren, Tina

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Volume Change during Thermal [4 + 4] Cycloaddition of [2.2] (9,10)Anthracenophane. por Slepetz, Brad, Kertesz, Miklos

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Co-C Bond Energies in Adenosylcobinamide and Methylcobinamide in the Gas Phase and in Silico. por Kobylianskii, Ilia J., Widner, Florian J., Kräutler, Bernhard, Chen, Peter

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Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water. por Bajdich, Michal, García-Mota, Mónica, Vojvodic, Aleksandra, Nørskov, Jens K., Bell, Alexis T.

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Stabilization of Different Types of Transition States in a Single Enzyme Active Site: QM/MM Analysis of Enzymes in the Alkaline Phosphatase Superfamily. por Guanhua Hou, Qiang Cui

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Revisiting the Chemistry of the Actinocenes [(η-CH)An] (An = U, Th) with Neutral Lewis Bases. Access to the Bent Sandwich Complexes [(η-CH)An(L)] with Thorium (L = py, 4,4'-bipy, t... por Berthet, Jean-Claude, Thuéry, Pierre, Garin, Nicolas, Dognon, Jean-Pierre, Cantat, Thibault, Ephritikhine, Michel

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Gold Nanorod@Chiral Mesoporous Silica Core-shell Nanoparticles with Unique Optical Properties. por Wenjing Liu, Zhening Zhu, Ke Deng, Zhengtao Li, Yunlong Zhou, Huibin Qiu, Yan Gao, Shunai Che, Zhiyong Tang

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Rh-Catalyzed (5+2) Cycloadditions of 3-Acyloxy-1,4-enynes and Alkynes: Computational Study of Mechanism, Reactivity, and Regioselectivity. por Xiufang Xu, Peng Liu, Xing-zhong Shu, Weiping Tang, Houk, K. N.

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Structure of Au(SR) and Its Implication for the Origin of the Nucleus in Thiolated Gold Nanoclusters. por De-en Jiang, Overbury, Steven H., Sheng Dai

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