Resultados de búsqueda - Density functionals

Theoretical Characterization of Cyclic Thiolated Gold Clusters. por Grönbeck, Henrik, Walter, Michael, Hàkkinen, Hannu

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Importance of Direct Spin--Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study. por Neese, Frank

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Chemical Control of Electronic Structure and Superconductivity in Layered Borides and Borocarbides: Understanding the Absence of Superconductivity in LiBC. por Fogg, Andrew M., Meldrum, James, Darling, George R., Claridge, John B., Rosseinsky, Matthew J.

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Propene Activation by the Oxo-Iron Active Species of Taurine/α-Ketoglutarate Dioxygenase (TauD) Enzyme. How Does the Catalysis Compare to Heme-Enzymes? por de Visser, Sam P.

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Mechanism of the Aerobic Oxidation of Alcohols by Palladium Complexes of N-Heterocyclic Carbenes. por Nielsen, Robert J., Goddard III, William A.

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cis,cis-[(bpy)RuO]O Catalyzes Water Oxidation Formally via in Situ Generation of Radicaloid Ru—O•. por Xiaofan Yang, Mu-Hyun Baik

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Chiroptical and Computational Studies of a Bridled Chiroporphyrin and of Its Nickel(II), Copper(II), and Zinc(II) Complexes. por Maheut, Geraldine, Castaings, Anna, Pëcaut, Jacques, Daku, Latévi Max Lawson, Pesciteili, Gennaro, Di Bari, Lorenzo, Marchon, Jean-Claude

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Vibrational Circular Dichroism Study of Optically Pure Cryptophane-A. por Brotin, Thierry, Cavagnat, Dominique, Dutasta, Jean-Pierre, Buffeteau, Thierry

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On the Affinity Regulation of the Metal-Ion-Dependent Adhesion Sites in Integrins. por San Sebastian, Eider, Mercero, Jose M., Stote, Roland H., Dejaegere, Annick, Cossio, Fernando P., Lopez, Xabier

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Theoretical Investigation of Enolborane Addition to α-Heteroatom-Substituted Aldehydes. Relevance of the Cornforth and Polar Felkin-Anh Models for Asymmetric Induction. por Cee, Victor J., Cramer, Christopher J., Evans, David A.

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Reactivity and Selectivity in the Wittig Reaction: A Computational Study. por Robiette, Raphaël, Richardson, Jeffery, Aggarwal, Varinder K., Harvey, Jeremy N.

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Catalytic Reaction Mechanism of Homogentisate Dioxygenase: A Hybrid DFT Study. por Borowski, Tomasz, Georgiev, Valentin, Siegbahn, Per E. M.

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A DFT Study of the Thermal, Orbital Symmetry Forbidden, Cyclophanediene to Dihydropyrene Electrocyclic Reaction. Predictions to Improve the Dimethyldihydropyrene Photoswitches. por Williams, Richard Vaughan, Edwards, W. Daniel, Mitchell, Reginald H., Robinsont, Stephen G.

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Theoretical Studies on the Magnetic Switching Controlled by Stacking Patterns of Bis(maleonitriledithiolato) Nickelate(III) Dimers. por Zhaoping Ni, Ren, Xiaoming, Jing Ma, Jingh Xie, Chunlin Ni, Zhida Chen, Meng, Qingjin

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DFT Investigation of H Activation by [M(NHPnPr)('S3')] (M = Ni, Pd). Insight into Key Factors Relevant to the Design of Hydrogenase Functional Models. por Zampella, Giuseppe, Bruschi, Maurizio, Fantucci, Piercarlo, De Gioia, Luca

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First-Principles Study of Superabundant Vacancy Formation in Metal Hydrides. por Changjun Zhang, Alavi, Ali

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Docking, Triggering, and Biological Activity of Dynemicin A in DNA: A Computational Study. por Tuttle, Tell, Kraka, Elfi, Cremer, Dieter

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A Combined Theoretical and Experimental Study of Efficient and Fast Titanocene-Catalyzed 3-exo Cyclizations. por Friedrich, Joachim, Dolg, Michael, Gansäuer, Andreas, Geich-Gimbel, Daniel, Lauterbach, Thorsten

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Toward Identification of the Compound I Reactive intermediate in Cytochrome P450 Chemistry: A QM/MM Study of Its EPA and Mössbauer Parameters. por Schöneboom, Jan C., Neese, Frank, Thiel, Walter

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Where Does the Planar-to-Nonplanar Turnover Occur in Small Gold Clusters? por Olson, Ryan M., Varganov, Sergey, Gordon, Mark S., Metiu, Horia, Chretien, Steeve, Piecuch, Piotr, Kowalski, Karol, Kucharski, Stanislaw A., Musial, Monika

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