Resultados de búsqueda - Density functionals

Origin of Photocatalytic Activity of Nitrogen-Doped TiO Nanobelts. por Jin Wang, De Nyago Tafen, Lewis, James P., Zhanglian Hong, Manivannan, Ayyakkannu, Mingjia Zhi, Ming Li, Nianqiang Wu

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Probing Conformers and Adsorption Footprints at the Single-Molecule Level in a Highly Organized Amino Acid Assembly of (S)-Proline on Cu(110). por Forster, Matthew, Dyer, Matthew S., Persson, Mats, Raval, Rasmita

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Mössbauer and DFT Study of the Ferromagnetically Coupled Diiron(IV) Precursor to a Complex with an FeO Diamond Core. por Martinho, Marlene, Genqiang Xue, Fiedler, Adam T., Que, Jr., Lawrence, Bominaar, Emile L., Münck, Eckard

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Mechanistic Study of the Manganese-Catalyzed [2 + 2 + 2] Annulation of 1,3-Dicarbonyl Compounds and Terminal Alkynes. por Yoshikai, Naohiko, Zhang, Song-Lin, Yamagata, Ken-ichi, Tsuji, Hayato, Nakamura, Eiichi

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Peptide Secondary Structures in the Gas Phase: Consensus Motif of N-Linked Glycoproteins. por Cocinero, Emilio J., Stanca-Kaposta, E. Cristina, Gamblin, David P., Davis, Benjamin G., Simons, John P.

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Tuning the Oxidation Level, the Spin State, and the Degree of Electron Delocalization in Homo- and Heteroleptic Bis(α-diimine)iron Complexes. por Khusniyarov, Marat M., Weyhermuller, Thomas, Bill, Eckhard, Wieghardt, Karl

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New Highly Polar Semiconductor Ferroelectrics through d[sup8] Cation-O Vacancy Substitution into PbTiO[sub3]: A Theoretical Study. por Bennett, Joseph W., Grinberg, IIya, Rappe, Andrew M.

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Computational Study of the Reaction of CF with [IrMe(PEt)]: Identification of a Phosphine-Assisted C—F Activation Pathway via a Metallophosphorane Intermediate. por Erhardt, Stefan, Macgregor, Stuart A.

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Nature of the Fe-O Bonding in Oxy-Myoglobin: Effect of the Protein. por Chen, Hui, Ikeda-Saito, Masao, Shaik, Sason

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A Conclusive Mechanism of the Photoinduced Reaction Cascade in Blue Light Using Flavin Photoreceptors. por Sadeghian, Keyarash, BocoIa, Marco, Schutz, Martin

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Axial Ligand Effects on the Geometric and Electronic Structures of Nonheme Oxoiron(IV) Complexes. por Jackson, Timothy A., Rohde, Jan-Uwe, Mi Sook Seo, Sastri, Chivukula V., DeHont, Raymond, Stubna, Audria, Ohta, Takehiro, Kitagawa, Teizo, Münck, Eckard, Nam, Wonwoo, Que Jr., Lawrence

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Two-Dimensional Pentacene:3,4,9,1 0-Perylenetetracarboxylic Dianhydride Supramolecular Chiral Networks on Age(111). por Wei Chen, Hui Li, Han Huang, Yuanxi Fu, Hong Liang Zhang, Jing Ma, Andrew Thye Shen Wee

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Indirect, Reversible High-Density Hydrogen Storage in Compact Metal Ammine Salts. por Sørensen, Rasmus Z., Hummelshej, Jens S., Kierke, Asbjørn, Birke Reves, Jacob, Vegge, Tejs, Nerskov, Jens K., Christensen, Claus H.

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On the Origin of Alternating Bond Distortions and the Emergence of Chirality in Polyoxometalate Anions. por Likai Yan, Lopez, Xavier, Carbó, Jorge J., Sniatynsky, Richard, Duncan, Dean C., Poblet, Josep M.

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Secondary Orbital Eftect in the Electrocyclic Ring Closure of 7-Azahepta-1,2,4,6-tetraene—A CASSCF Molecular Orbital Study. por Duncan, James A., Calkins, David E. G., Chavarha, Mariya

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Dynamics of Silica-Supported Catalysts Determined by Combining Solid-State NMR Spectroscopy and DFT Calculations. por Blanc, Frédéric, Basset, Jean-Marie, Copéret, Christophe, Sinha, Amritanshu, Tonzetich, Zachary J., Schrock,, Richard A., Solans-Monfort, Xavier, Clot, Eric, Eisenstein, Odile, Lesage, Anne, Emsley, Lyndon

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Adsorption and Reaction of 1 -Epoxy-3-butene on Pt(111): Implications for Heterogeneous Catalysis of Unsaturated Oxygenates. por Loh, Andrea S., Davis, Scott W., Medlin, J. Will

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Computational Study of Thymine Dimer Radical Anion Splitting in the Self-Repair Process of Duplex DNA. por Masson, Fanny, Laino, Teodoro, Tavernelli, Ivano, Rothlisberger, Ursula, Hutter, Jürg

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Structural and Spectroscopic Characterization of Mononuclear Copper(l) Nitrosyl Complexes: End-on versus Side-on Coordination of NO to Copper(l). por Fujisawa, Kiyoshi, Tateda, Akira, Miyashita, Yoshitaro, Okamoto, Ken-Ichi, Paulat, Florian, Praneeth, V. K. K., Merkle, Anna, Lehnert, Nicolai

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Surface Structures of Rutile TiO (011). por Toshitaka Kubo, Hideo Orita, Hisakazu Nozoye

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