Search Results - PRIVALOV, Timofei

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  1. 1
    On the Possibility of Conversion of Alcohols to Ketones and Aldehydes by Phosphinoboranes R2PBR′R′′: A Computational Study

    On the Possibility of Conversion of Alcohols to Ketones and Aldehydes by Phosphinoboranes R2PBR′R′′: A Computational Study by Privalov, Timofei

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  2. 2
    Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton‐Transfer Dynamics of the Boroalkoxide Intermediate

    Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton‐Transfer Dyna... by Heshmat, Mojgan, Privalov, Timofei

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  3. 3
    Testing the nature of reaction coordinate describing interaction of H2 with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer molecular dynamics study with explicit solvent

    Testing the nature of reaction coordinate describing interaction of H2 with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer m... by Heshmat, Mojgan, Privalov, Timofei

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  4. 4
    Structural Modifications of Mononuclear Ruthenium Complexes: A Combined Experimental and Theoretical Study on the Kinetics of Ruthenium-Catalyzed Water Oxidation

    Structural Modifications of Mononuclear Ruthenium Complexes: A Combined Experimental and Theoretical Study on the Kinetics of Ruthenium-Catalyzed Water Oxidation by Tong, Lianpeng, Duan, Lele, Xu, Yunhua, Privalov, Timofei, Sun, Licheng

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  5. 5
    Uncovering the Role of Intra- and Intermolecular Motion in Frustrated Lewis Acid/Base Chemistry: Ab Initio Molecular Dynamics Study of CO2 Binding by Phosphorus/Boron Frustrated Lewis Pair [tBu3P/B(C6F5)3]

    Uncovering the Role of Intra- and Intermolecular Motion in Frustrated Lewis Acid/Base Chemistry: Ab Initio Molecular Dynamics Study of CO2 Binding by Phosphorus/Boron Frustrated Le... by Pu, Maoping, Privalov, Timofei

    Published in Inorganic chemistry
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  6. 6
    Liberation of H2 from (o-C6H4Me)3P—H(+) + (−)H—B(p-C6F4H)3 ion-pair: A transition-state in the minimum energy path versus the transient species in Born-Oppenheimer molecular dynamics

    Liberation of H2 from (o-C6H4Me)3P—H(+) + (−)H—B(p-C6F4H)3 ion-pair: A transition-state in the minimum energy path versus the transient species in Born-Oppenheimer molecular dynami... by Pu, Maoping, Heshmat, Mojgan, Privalov, Timofei

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  7. 7
    The OO Bonding in Water Oxidation: the Electronic Structure Portrayal of a Concerted Oxygen Atom-Proton Transfer Pathway

    The OO Bonding in Water Oxidation: the Electronic Structure Portrayal of a Concerted Oxygen Atom-Proton Transfer Pathway by Privalov, Timofei, Åkermark, Björn, Sun, Licheng

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  8. 8
    Water Oxidation by Single-Site Ruthenium Complexes: Using Ligands as Redox and Proton Transfer Mediators

    Water Oxidation by Single-Site Ruthenium Complexes: Using Ligands as Redox and Proton Transfer Mediators by Kärkäs, Markus D., Åkermark, Torbjörn, Johnston, Eric V., Karim, Shams R., Laine, Tanja M., Lee, Bao-Lin, Åkermark, Tobias, Privalov, Timofei, Åkermark, Björn

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  9. 9
    A Study of the Interactions between I−/I3 − Redox Mediators and Organometallic Sensitizing Dyes in Solar Cells

    A Study of the Interactions between I−/I3 − Redox Mediators and Organometallic Sensitizing Dyes in Solar Cells by Privalov, Timofei, Boschloo, Gerrit, Hagfeldt, Anders, Svensson, Per H, Kloo, Lars

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  10. 10
    “Frustration” of Orbital Interactions in Lewis Base/Lewis Acid Adducts: A Computational Study of H2 Uptake by Phosphanylboranes R2P=BR′2

    “Frustration” of Orbital Interactions in Lewis Base/Lewis Acid Adducts: A Computational Study of H2 Uptake by Phosphanylboranes R2P=BR′2 by Nyhlén, Jonas, Privalov, Timofei

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  11. 11
    The H 2 -Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron-Transfer and the Electric-Field Models

    The H 2 -Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron-Transfer and the Electric-Field... by Heshmat, Mojgan, Privalov, Timofei

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  12. 12
    Regeneration of Oxidized Organic Photo-Sensitizers in Grätzel Solar Cells: Quantum-Chemical Portrait of a General Mechanism

    Regeneration of Oxidized Organic Photo-Sensitizers in Grätzel Solar Cells: Quantum-Chemical Portrait of a General Mechanism by Nyhlen, Jonas, Boschloo, Gerrit, Hagfeldt, Anders, Kloo, Lars, Privalov, Timofei

    Published in Chemphyschem
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  13. 13
    Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H 2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton-Transfer Dynamics of the Boroalkoxide Intermediate

    Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H 2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton-Transfer Dyn... by Heshmat, Mojgan, Privalov, Timofei

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  14. 14
    Using Mechanistic and Computational Studies To Explain Ligand Effects in the Palladium-Catalyzed Aerobic Oxidation of Alcohols

    Using Mechanistic and Computational Studies To Explain Ligand Effects in the Palladium-Catalyzed Aerobic Oxidation of Alcohols by Schultz, Mitchell J, Adler, Ryan S, Zierkiewicz, Wiktor, Privalov, Timofei, Sigman, Matthew S

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  15. 15
    H2 Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron Transfer and Electric Field Models

    H2 Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron Transfer and Electric Field Models by Heshmat, Mojgan, Privalov, Timofei

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  16. 16
    Ab Initio Molecular Dynamics with Explicit Solvent Reveals a Two-Step Pathway in the Frustrated Lewis Pair Reaction

    Ab Initio Molecular Dynamics with Explicit Solvent Reveals a Two-Step Pathway in the Frustrated Lewis Pair Reaction by Pu, Maoping, Privalov, Timofei

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  17. 17
    Mechanistic Study of Hydrogen Transfer to Imines from a Hydroxycyclopentadienyl Ruthenium Hydride. Experimental Support for a Mechanism Involving Coordination of Imine to Ruthenium Prior to Hydrogen Transfer

    Mechanistic Study of Hydrogen Transfer to Imines from a Hydroxycyclopentadienyl Ruthenium Hydride. Experimental Support for a Mechanism Involving Coordination of Imine to Ruthenium... by Samec, Joseph S. M., Éll, Alida H., Åberg, Jenny B., Privalov, Timofei, Eriksson, Lars, Bäckvall, Jan-E.

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  18. 18
    Structurally Flexible Oxocarbenium/Borohydride Ion Pair: Dynamics of Hydride Transfer on the Background of Conformational Roaming

    Structurally Flexible Oxocarbenium/Borohydride Ion Pair: Dynamics of Hydride Transfer on the Background of Conformational Roaming by Heshmat, Mojgan, Privalov, Timofei

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  19. 19
    Water and a Borohydride/Hydronium Intermediate in the Borane-Catalyzed Hydrogenation of Carbonyl Compounds with H2 in Wet Ether: A Computational Study

    Water and a Borohydride/Hydronium Intermediate in the Borane-Catalyzed Hydrogenation of Carbonyl Compounds with H2 in Wet Ether: A Computational Study by Heshmat, Mojgan, Privalov, Timofei

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  20. 20
    Surprisingly Flexible Oxonium/Borohydride Ion Pair Configurations

    Surprisingly Flexible Oxonium/Borohydride Ion Pair Configurations by Heshmat, Mojgan, Privalov, Timofei

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