Resultados de búsqueda - Density functionals

Density Functional Theory Analysis of the Reaction Pathway for Methane Oxidation to Acetic Acid Catalyzed by Pd in Sulfuric Acid. por Chempath, Shaji, Bell, Alexis T.

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Density Functional Theory and DFT+U Study of Transition Metal Porphines Adsorbed on Au(111) Surfaces and Effects of Applied Electric Fields. por Leung, Kevin, Rempe, Susan B., Schultz, Peter A., Sproviero, Eduardo M., Batista, Victor S., Chandross, Michael E., Medfortht, Craig J.

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Doping of Polyaniline by Acid-Base Chemistry: Density Functional Calculations with Periodic Boundary Conditions. por Varela-Álvarez, Adrián, Sordo, José A., Scuseria, Gustavo E.

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The Final Catalytic Step of Cytochrome P450 Aromatase: A Density Functional Theory Study. por Hackett, John C, Brueggemeier, Robert W., Hadad, Christopher M.

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Interaction with Glycine Increases Stability of Mutagenic Tautomer of Uracil. A Density Functional Theory Study. por D&acedil;bkowska, Iwona, Gutowski, Maciej, Rak, Janusz

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Human platelets labeled at two discrete biotin densities are functional in vitro and are detected in vivo in the murine circulation: A promising approach to monitor platelet surviv... por Ravanat, Catherine, Pongérard, Anaïs, Freund, Monique, Heim, Véronique, Rudwill, Floriane, Ziessel, Catherine, Eckly, Anita, Proamer, Fabienne, Isola, Hervé, Gachet, Christian

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The Real Role of N-Heterocyclic Carbene in Reductive Functionalization of CO: An Alternative Understanding from Density Functional Theory Study. por Qinghai Zhou, Yuxue Li

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Nonlinear optical response of LiClK (n = 1–6) superalkali clusters. por Şentürk, Şükrü, Ekincioğlu, Yavuz, Doğan, Ümit

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Synthesis, thermodynamic and spectroscopic study of violurate salt. por Abdulzahra, Huda Nouri, H Ismael, Sadiq M., Almashal, Faeza Abdulkareem

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Density Functional Theory Calculations on the Mononuclear Non-Heme Iron Active Site of Hmd Hydrogenase: Role of the Internal Ligands in Tuning External Ligand Binding and Driving H... por Dey, Abhishek

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Density Functional Theory Calculations of Hydrogen-Bond-Mediated NMR J Coupling in the Solid State. por Joyce, Siân A., Yates, Jonathan R., Pickard, Chris J., Brown, Steven P.

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Density Functional Theory Studies on the Mechanism of the Reduction of CO2 to CO Catalyzed by Copper(l) Boryl Complexes. por Haitao Zhao, Zhenyang Lin, Marder, Todd B.

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Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory. por Ahart, Christian S., Rosso, Kevin M., Blumberger, Jochen

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A Density Functional Theory Study of New Boron Nanotubes. por Zhao-Hua Chen, Zun Xie

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Mechanistic insights and catalytic enhancement of phenolic wastewater supercritical water gasification: A combined experiment and density functional theory study. por Qi, Xingang, Zhang, Jiawei, Li, Xujun, Cui, Jinhua, Chen, Yunan, Jin, Hui, Guo, Liejin

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Strain-Driven Metal-to-Insulator Transition and Ferroelectricity in WTe. por Richins, Ross, Qiu, Shao

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DFT STUDY OF BaKN AND BaRbN PEROVSKITES: REVEALING THEIR MECHANICAL, OPTOELECTRONIC, AND MAGNETIC PROPERTIES. por BENATMANE, SAADIYA, HEZIL-ZIANE, SAMIRA

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Solution Structures of Highly Active Molecular Ir Water-Oxidation Catalysts from Density Functional Theory Combined with High- Energy X-ray Scattering and EXAFS Spectroscopy. por Yang, Ke R., Matula, Adam J., Gihan Kwon, Jiyun Hong, Sheehan, Stafford W., Thomsen, Julianne M., Brudvig, Gary W., Crabtree, Robert H., Tiede, David M., Chen, Lin X., Batista, Victor S.

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First-Principles Density Functional Theory Modeling of Li Binding: Thermodynamics and Redox Properties of Quinone Derivatives for Lithium-Ion Batteries. por Ki Chul Kim, Tianyuan Liu, Seung Woo Lee, Seung Soon Jang

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Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory. por Stein, Tamar, Kronik, Leeor, Baer, Roi

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