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  1. 1
    Optimizing the Energetics of FLP-Type H2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study

    Optimizing the Energetics of FLP-Type H2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study by Heshmat, Mojgan, Ensing, Bernd

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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
    Alternative Pathway of CO2 Hydrogenation by Lewis-Pair-Functionalized UiO-66 MOF Revealed by Metadynamics Simulations

    Alternative Pathway of CO2 Hydrogenation by Lewis-Pair-Functionalized UiO-66 MOF Revealed by Metadynamics Simulations by Heshmat, Mojgan

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  5. 5
    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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  6. 6
    Lewis Acidity of Carbon in Activated Carbonyl Group vs. B(C6F5)3 for Metal‐Free Catalysis of Hydrogenation of Carbonyl Compounds

    Lewis Acidity of Carbon in Activated Carbonyl Group vs. B(C6F5)3 for Metal‐Free Catalysis of Hydrogenation of Carbonyl Compounds by Heshmat, Mojgan

    Published in Chemphyschem
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  7. 7
    Alternative Pathway of CO 2 Hydrogenation by Lewis-Pair-Functionalized UiO-66 MOF Revealed by Metadynamics Simulations

    Alternative Pathway of CO 2 Hydrogenation by Lewis-Pair-Functionalized UiO-66 MOF Revealed by Metadynamics Simulations by Heshmat, Mojgan

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  8. 8
    Unraveling the Origin of Solvent Induced Enantioselectivity in the Henry Reaction with Cinchona Thiourea as Catalyst

    Unraveling the Origin of Solvent Induced Enantioselectivity in the Henry Reaction with Cinchona Thiourea as Catalyst by Heshmat, Mojgan

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  9. 9
    The Importance of Large-Amplitude Motions for the Interpretation of Mid-Infrared Vibrational Absorption and Circular Dichroism Spectra: 6,6′-Dibromo-[1,1′-binaphthalene]-2,2′-diol in Dimethyl Sulfoxide

    The Importance of Large-Amplitude Motions for the Interpretation of Mid-Infrared Vibrational Absorption and Circular Dichroism Spectra: 6,6′-Dibromo-[1,1′-binaphthalene]-2,2′-diol... by Heshmat, Mojgan, Baerends, Evert Jan, Polavarapu, Prasad L, Nicu, Valentin Paul

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  10. 10
    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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  11. 11
    Signatures of counter-ion association and hydrogen bonding in vibrational circular dichroism spectra

    Signatures of counter-ion association and hydrogen bonding in vibrational circular dichroism spectra by NICU, Valentin Paul, HESHMAT, Mojgan, JAN BAERENDS, Evert

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  12. 12
    Optimizing the Energetics of FLP-Type H 2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study

    Optimizing the Energetics of FLP-Type H 2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study by Heshmat, Mojgan, Ensing, Bernd

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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
    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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  15. 15
    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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  16. 16
    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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  17. 17
    Surprisingly Flexible Oxonium/Borohydride Ion Pair Configurations

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

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  18. 18
    Computational Elucidation of a Role That Brønsted Acidification of the Lewis Acid-Bound Water Might Play in the Hydrogenation of Carbonyl Compounds with H 2 in Lewis Basic Solvents

    Computational Elucidation of a Role That Brønsted Acidification of the Lewis Acid-Bound Water Might Play in the Hydrogenation of Carbonyl Compounds with H 2 in Lewis Basic Solvents... by Heshmat, Mojgan, Privalov, Timofei

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  19. 19
    Testing the nature of reaction coordinate describing interaction of H 2 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 H 2 with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer... by Heshmat, Mojgan, Privalov, Timofei

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  20. 20
    A Prediction of Proton‐Catalyzed Hydrogenation of Ketones in Lewis Basic Solvent through Facile Splitting of Hydrogen Molecules

    A Prediction of Proton‐Catalyzed Hydrogenation of Ketones in Lewis Basic Solvent through Facile Splitting of Hydrogen Molecules by Heshmat, Mojgan, Privalov, Timofei

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