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Chemistry (Weinheim an Der Bergstrasse, Germany)|July 6, 2017
Computational Elucidation of a Role That Brønsted Acidification of the Lewis Acid-Bound Water Might Play in the Hydrogenation of Carbonyl Compounds with H2 in Lewis Basic SolventsMojgan Heshmat, Timofei PrivalovThe 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)|May 6, 2017
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 IntermediateMojgan Heshmat, Timofei PrivalovThe Journal of Physical Chemistry. A|March 29, 2018
Surprisingly Flexible Oxonium/Borohydride Ion Pair ConfigurationsMojgan Heshmat, 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 H2 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 H2 Involving a Proton ShuttleMojgan Heshmat, Timofei PrivalovThe Journal of Chemical Physics|September 10, 2017
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 solventMojgan Heshmat, Timofei PrivalovThe Journal of Physical Chemistry. A|August 15, 2018
H2 Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron Transfer and Electric Field ModelsMojgan Heshmat, Timofei PrivalovChemistry (Weinheim an Der Bergstrasse, Germany)|November 25, 2016
A Prediction of Proton-Catalyzed Hydrogenation of Ketones in Lewis Basic Solvent through Facile Splitting of Hydrogen MoleculesMojgan Heshmat, Timofei PrivalovThe Journal of Chemical Physics|July 10, 2017
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 dynamicsMaoping Pu, Mojgan Heshmat, Timofei PrivalovPageof 5