Resultados de búsqueda - Density functionals

1,3-Cationic Alkylidene Migration of Nonclassical Carbocation: A Density Functional Theory Study on Gold(I)-Catalyzed Cycloisomerization of 1,5-Enynes Containing Cyclopropene Moiet... por Qinghai Zhou, Yuxue Li

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Carbon K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory Examination of Metal–Carbon Bonding in Metallocene Dichlorides. por Minasian, Stefan G., Keith, Jason M., Batista, Enrique R., Boland, Kevin S., Kozimor, Stosh A., Martin, Richard L., Shuh, David K., Tyliszczak, Tolek, Vernon, Louis J.

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Mechanism and Origins of Selectivity in Ru(II)-Catalyzed Intramolecular (5+2) Cycloadditions and Ene Reactions of Vinylcyclopropanes and Alkynes from Density Functional Theory. por Xin Hong, Trost, Barry M., Houk, K. N.

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Mechanism-based Inhibition Reveals Transitions between Two Conformational States in the Action of Lysine 5,6-Aminomutase: A Combination of Electron Paramagnetic Resonance Spectrosc... por Yung-Han Chen, Maity, Amarendra N., Frey, Perry A., Shyue-Chu Ke

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Redox-Active Scandium Oxide Cluster inside a Fullerene Cage: Spectroscopic, Voltammetric, Electron Spin Resonance Spectroelectrochemical, and Extended Density Functional Theory Stu... por Popov, Alexey A., Ning Chen, Pinzón, Julio R., Stevenson, Steven, Echegoyen, Luis A., Dunsch, Lothar

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Conformational Preferences of trans-1,2- and cis-1,3-Cyclohexanedicarboxylic Acids in Water and Dimethyl Sulfoxide as a Function of the Ionization State As Determined from NMR Spec... por Garza, Alejandro J., Nag, Mrinmoy, Carroll, William R., Goddard III, William A., Roberts, John D.

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Determining Relative f and d Orbital Contributions to M-Cl Covalency in MCl (M = Ti, Zr, Hf, U) and UOCl Using Cl K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Fu... por Minasian, Stefan G., Keith, Jason M., Batista, Enrique R., Boland, Kevin S., Clark, David L., Conradson, Steven D., Kozimor, Stosh A., Martin, Richard L., Schwarz, Daniel E., Shuh, David K., Wagner, Gregory L., Wilkerson, Marianne P., Wolfsberg, Laura E., Ping Yang

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CORRIGENDUM to "Sarcopenia and its Association With Change of Bone Mineral density and Functional Outcome in Old-Aged Hip Arthroplasty Patients"...Kweon S-H, Park J-S, Park BH. Sar...

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Single-Ion Reorganization Free Energy of Aqueous Ru(bpy) and Ru(HO) from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation. por Seidel, Robert, Faubel, Manfred, Winter, Bernd, Blumberger, Jochen

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2D-3D Transition for Cationic and Anionic Gold Clusters: A Kinetic Energy Density Functional Study. por Ferrighi, Lara, Hammer, Bjørk, Madsen, Georg K. H.

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Structural Analysis of the Mn(IV)/Fe(III) Cofactor of Chiamydia trachomatis Ribonucleotide Reductase by Extended X-ray Absorption Fine Structure Spectroscopy and Density Functional... por Younker, Jarod M., Krest, Courtney M., Jiang, Wel, Krebs, Carsten, Bollinger Jr., J. Martin, Green, Michael T.

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Spectroscopic and Density Functional Theory Studies of the Blue—Copper Site in M121SeM and C112SeC Azurin: Cu—Se Versus Cu—S Bonding. por Sarangi, Ritimukta, Gorelsky, Serge I., Basumallick, Lipika, Hee Jung Hwang, Pratt, Russell C., Stack, T. Daniel P., Yi Lu, Hodgson, Keith O., Hedman, Britt, Solomon, Edward I.

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Dynamic high-density functional substrate mapping to treat ventricular tachycardia-Time for electrophysiology to come home. por Lambiase, Pier D.

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Bone mineral density and functional measures in patients with arthrogryposis. por Spencer HT, Bowen RE, Caputo K, Green TA, Lawrence JF

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Structure, Stability, and Cluster-Cage Interactions in Nitride Clusterfullerenes MN@C (M = Sc, Y; 2n = 68-98): a Density Functional Theory Study. por Popov, Alexey A., Dunsch, Lothar

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Combining fructooligosaccharide and dried plum has the greatest effect on restoring bone mineral density among select functional foods and bioactive compounds. por Arjmandi BH, Johnson CD, Campbell SC, Hooshmand S, Chai SC, Akhter MP

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The Structures and Electronic Configuration of Compound I Intermediates of Helicobacter pylori and Penicillium vitale Catalases Determined by X-ray Crystallography and QM/MM Densit... por Alfonso-Prieto, Mercedes, Borovik, Anton, Carpena, Xavier, Murshudov, Garib, Melik-Adamyan, William, Fita, Ignacio, Rovira, Carme, Loewen, Peter C.

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Investigación all-electron de la estructura electrónica de sulfuros de actínidos XS (X=Th, Pu). por Anota, E. Chigo, Silva, J. F. Rivas

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Homogeneous Decomposition of Aryl- and Alkylimido Precursors for the Chemical Vapor Deposition of Tungsten Nitride: A Combined Density Functional Theory and Experimental Study. por Yong Sun Won, Young Seok Kim, Anderson, Timothy J., Reitfort, Laurel L., Ghiviriga, Ion, McElwee-White, Lisa

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Protein—Cofactor Interactions and EPR Parameters for the Q Quinone Binding Site of Quinol Oxidase. A Density Functional Study. por Kacprzak, Sylvia, Kaupp, Martin, MacMillan, Fraser

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