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The Journal of Physical Chemistry. A|May 30, 2018
Structurally Flexible Oxocarbenium/Borohydride Ion Pair: Dynamics of Hydride Transfer on the Background of Conformational RoamingMojgan Heshmat, Timofei PrivalovChemistry (Weinheim an Der Bergstrasse, Germany)|November 4, 2015
Ab Initio Molecular Dynamics with Explicit Solvent Reveals a Two-Step Pathway in the Frustrated Lewis Pair ReactionMaoping Pu, Timofei PrivalovChemistry (Weinheim an Der Bergstrasse, Germany)|May 6, 2017
Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H<sub>2</sub> Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton-Transfer Dynamics of the Boroalkoxide IntermediateMojgan Heshmat, Timofei PrivalovThe Journal of Physical Chemistry. A|March 29, 2018
Surprisingly Flexible Oxonium/Borohydride Ion Pair ConfigurationsMojgan Heshmat, Timofei PrivalovDalton Transactions (Cambridge, England : 2003)|May 8, 2010
On the possibility of catalytic reduction of carbonyl moieties with tris(pentafluorophenyl)borane and H2: a computational studyJonas Nyhlén, Timofei PrivalovThe Journal of Physical Chemistry. B|September 1, 2018
Water and a Borohydride/Hydronium Intermediate in the Borane-Catalyzed Hydrogenation of Carbonyl Compounds with H<sub>2</sub> in Wet Ether: A Computational StudyMojgan Heshmat, Timofei PrivalovChemistry (Weinheim an Der Bergstrasse, Germany)|October 6, 2017
Theory-Based Extension of the Catalyst Scope in the Base-Catalyzed Hydrogenation of Ketones: RCOOH-Catalyzed Hydrogenation of Carbonyl Compounds with H<sub>2</sub> Involving a Proton ShuttleMojgan Heshmat, Timofei PrivalovThe Journal of Chemical Physics|September 10, 2017
Testing the nature of reaction coordinate describing interaction of H<sub>2</sub> with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer molecular dynamics study with explicit solventMojgan Heshmat, Timofei PrivalovChemistry (Weinheim an Der Bergstrasse, Germany)|January 10, 2009
Oxidation of ethers, alcohols, and unfunctionalized hydrocarbons by the methyltrioxorhenium/H2O2 system: a computational study on catalytic C-H bond activationErik A Karlsson, Timofei PrivalovThe Journal of Chemical Physics|July 10, 2017
Liberation of H<sub>2</sub> from (o-C<sub>6</sub>H<sub>4</sub>Me)<sub>3</sub>P-H<sup>(+)</sup> + <sup>(-)</sup>H-B(p-C<sub>6</sub>F<sub>4</sub>H)<sub>3</sub> ion-pair: A transition-state in the minimum energy path versus the transient species in Born-Oppenheimer molecular dynamicsMaoping Pu, Mojgan Heshmat, Timofei PrivalovPageof 4