Resultados de búsqueda - Density functionals

Statistical Mechanics of Helix Bundles Using a Dynamic Programming Approach. por Lucas, Adam, Liang Huang, Joshi, Aravind, Dill, Ken A.

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On the Photophysics of Artificial Blue-Light Photoreceptors: An Ab lnitio Study on a Flavin-Based Dye Dyad at the Level of Coupled-Cluster Response Theory. por Sadeghian, Keyarash, Schutz, Martin

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Quasi Chiral Phase Separation in a Two-Dimensional Orientationally Disordered System: 6-Nitrospiropyran on Au(111). por Tian Huang, Zhenpeng Hu, Aidi Zhao, Haiqian Wang, Bing Wang, Jinlong Yang, Hou, J. G.

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Fingerprint Vibrational Spectra of Protonated Methyl Esters of Amino Acids in the Gas Phase. por Simon, Aude, Macaleese, Luke, Maitre, Philippe, Lemaire, Joël, McMahon, Terrance B.

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Intermolecular Covalent π—π Bonding Interaction Indicated by Bond Distances, Energy Bands, and Magnetism in Biphenalenyl Biradicaloid Molecular Crystal. por Huang, Jingsong, Kertesz, Miklos

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An Apparent Violation of Microscopic Reversibility: Mechanisms for Ligand Substitution Reactions of Oxorhenium(V) Dithiolate Complexes. por Xinzheng Yang, Hall, Michael B.

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Six-fold Oxygen-Coordinated Triplet (S = 1) Palladium(ll) Moieties Templated by Tris(bipyridine)ruthenium(lI) Ions. por Pointillart, Fabrice, Train, Cyrille, Villain, Françoise, Cartier dit Moulin, Christophe, Gredin, Patrick, Chamoreau, Lise-Marie, Gruseile, Michel, Aullon, Gabriel, Alvarez, Santiago, Verdaguer, Michel

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Platinum-Catalyzed Intramolecular Vinylchalcogenation of Alkynes with β-Phenylchalcogeno Conjugated Amides. por Toyofuku, Masashi, Fujiwara, Shin-ichi, Shin-ike, Tsutomu, Kuniyasu, Hitoshi, Kambe, Nobuaki

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Hydration of Mononucleotides. por Liu, Dengfeng, Wyttenbach, Thomas, Bowers, Michael T.

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Reaction Intermediates in the Photoreduction of Oxygen Molecules at the (101) TiO (Anatase) Surface. por Mattioli, Giuseppe, Filippone, Francesco, Bonapasta, Aldo Amore

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Evidence for Basic Ferryls in Cytochromes P450. por Behan, Rachel K., Hoffart, Lee M., Stone, Karl L., Krebs, Carsten, Green, Michael T.

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Lithium Cation as Radical-Polymerization Catalyst. por Clark, Timothy

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Synthetic, Electrochemical, and Theoretical Studies of Tetrairidium Clusters Bearing Mono- and Bis[60]fullerene Ligands . por Bo Keun Park, Gaehang Lee, Kyoung Hoon Kim, Hongkyu Kang, Chang Yeon Lee, Md. Arzu Miah, Jaehoon Jung, Young-kyu Han, Park, Joon T.

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Characterization of the Bis-Silylated Endofullerene ScN@C. por Wakahara, Takatsugu, Iiduka, Yuko, Ikenaga, Ozora, Nakahodo, Tsukasa, Sakuraba, Akihiro, Tsuchiya, Takahiro, Maeda, Yutaka, Kako, Masahiro, Akasaka, Takeshi, Yoza, Kenji, Horn, Ernst, Mizorogi, Naomi, Nagase, Shigeru

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Molecular Understanding of Alumina Supported Single-Site Catalysts by a Combination of Experiment and Theory. por Joubert, Jérôme, Delbecq, Françoise, Sautet, Philippe, Le Roux, Erwan, Taoufik, Mostafa, Thieuleux, Chloë, Blanc, Frédéric, Copéret, Christophe, Thivolle-Cazat, Jean, Basset, Jean-Marie

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Spectroscopic and Computational Studies of CoCobalamin: Spectral and Electronic Properties of the "Superreduced" B Cofactor. por Liptak, Mathew D., Brunold, Thomas C.

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Theoretical Studies of Quantum Amplified Isomerizations for Imaging Systems Involving Hexamethyl Dewar Benzene and Related Systems. por Norton, Joseph E., Olson, Leif P., Houk, K. N.

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Deuterium Isotope Eftects in A:T and A:U Base Pairs: A Computational NMR Study. por Vidossich, Pietro, Piana, ! Stefano, Miani, Andrea, Carloni, Paolo

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Lithiated Imines: Solvent-Dependent Aggregate Structures and Mechanisms of Alkylation. por Zuend, Stephan J., Ramirez, Antonio, Lobkovsky, Emil, Collum, David B.

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Oxidative Addition of Dihydrogen to (η-Arene)Mo(PMe) Complexes: Origin of the Naphthalene and Anthracene Effects. por Guang Zhu, Janak, Kevin E., Figueroa, Joshua S., Parkin, Gerard

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