Publications by authors named "Timofei Privalov"

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

J Phys Chem A· September 2018

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

J Phys Chem B· September 2018

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

J Phys Chem A· June 2018

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

J Phys Chem A· April 2018

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Theory-Based Extension of the Catalyst Scope in the Base-Catalyzed Hydrogenation of Ketones: RCOOH-Catalyzed Hydrogenation of Carbonyl Compounds with H Involving a Proton Shuttle.
Mojgan Heshmat, Timofei Privalov

Chemistry· December 2017

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

J Chem Phys· September 2017

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

Chemistry· August 2017

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

Chemistry· July 2017

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Liberation of H from (o-CHMe)P-H + H-B(p-CFH) ion-pair: A transition-state in the minimum energy path versus the transient species in Born-Oppenheimer molecular dynamics.
Maoping Pu, Mojgan Heshmat, Timofei Privalov

J Chem Phys· July 2017

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

Chemistry· January 2017

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

Chemistry· December 2015

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Ab initio molecular dynamics study of hydrogen cleavage by a Lewis base [tBu3P] and a Lewis acid [B(C6F5)3] at the mesoscopic level--dynamics in the solute-solvent molecular clusters.
Maoping Pu, Timofei Privalov

Chemphyschem· December 2014

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How frustrated Lewis acid/base systems pass through transition-state regions: H2 cleavage by [tBu3P/B(C6F5)3].
Maoping Pu, Timofei Privalov

Chemphyschem· October 2014

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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].
Maoping Pu, Timofei Privalov

Inorg Chem· May 2014

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Binding of CO2 by a Mes2PCH2CH2B(C6F5)2 species: an involvement of the ground state species in a low-energy pathway.
Maoping Pu, Timofei Privalov

Chemistry· December 2013

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Ab initio dynamics trajectory study of the heterolytic cleavage of H2 by a Lewis acid [B(C6F5)3] and a Lewis base [P(tBu)3].
Maoping Pu, Timofei Privalov

J Chem Phys· April 2013

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A computational study of the CO dissociation in cyclopentadienyl ruthenium complexes relevant to the racemization of alcohols.
Beverly Stewart, Jonas Nyhlen, Belén Martín-Matute, Jan-E Bäckvall, Timofei Privalov

Dalton Trans· January 2013

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Water oxidation by single-site ruthenium complexes: using ligands as redox and proton transfer mediators.
Markus D Kärkäs, Torbjörn Akermark, Eric V Johnston, Shams R Karim, Tanja M Laine, Timofei Privalov

Angew Chem Int Ed Engl· November 2012

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Toward controlling water oxidation catalysis: tunable activity of ruthenium complexes with axial imidazole/DMSO ligands.
Lei Wang, Lele Duan, Beverly Stewart, Maoping Pu, Jianhui Liu, Timofei Privalov

J Am Chem Soc· November 2012

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A molecular ruthenium catalyst with water-oxidation activity comparable to that of photosystem II.
Lele Duan, Fernando Bozoglian, Sukanta Mandal, Beverly Stewart, Timofei Privalov

Nat Chem· March 2012

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The O-O bonding in water oxidation: the electronic structure portrayal of a concerted oxygen atom-proton transfer pathway.
Timofei Privalov, Björn Åkermark, Licheng Sun

Chemistry· July 2011

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Structural modifications of mononuclear ruthenium complexes: a combined experimental and theoretical study on the kinetics of ruthenium-catalyzed water oxidation.
Lianpeng Tong, Lele Duan, Yunhua Xu, Timofei Privalov, Licheng Sun

Angew Chem Int Ed Engl· January 2011

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Regeneration of oxidized organic photo-sensitizers in grätzel solar cells: quantum-chemical portrait of a general mechanism.
Jonas Nyhlen, Gerrit Boschloo, Anders Hagfeldt, Lars Kloo, Timofei Privalov

Chemphyschem· June 2010

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Evolution of O2 in a seven-coordinate Ru(IV) dimer complex with a [HOHOH]- bridge: a computational study.
Jonas Nyhlén, Lele Duan, Björn Akermark, Licheng Sun, Timofei Privalov

Angew Chem Int Ed Engl· March 2010

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On the possibility of catalytic reduction of carbonyl moieties with tris(pentafluorophenyl)borane and H2: a computational study.
Jonas Nyhlén, Timofei Privalov

Dalton Trans· August 2009

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