List of works - Mojgan Heshmat

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

scientific article published on 16 December 2016

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

scientific article published on 5 May 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 Solvents.

scientific article published on 5 July 2017

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

scientific article published on 29 August 2018

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.

scientific article

On the equivalence of conformational and enantiomeric changes of atomic configuration for vibrational circular dichroism signs

scientific article published on 22 March 2012

QM/MM model study on properties and structure of some antibiotics in gas phase: Comparison of energy and NMR chemical shift

scientific article published on 01 January 2006

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

scientific article published on 04 April 2011

Solvent induced enhancement of enantiomeric excess: a case study of the Henry reaction with cinchona thiourea as the catalyst

scientific article published on 01 April 2014

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

scientific article published on 04 June 2018

Surprisingly Flexible Oxonium/Borohydride Ion Pair Configurations

scientific article published on 28 March 2018

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.

scientific article published in September 2017

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

scientific article published on 18 June 2014

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 Shuttle.

scientific article published on 5 October 2017

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

scientific article published on 02 October 2018

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

scientific article published on 12 September 2018

List of works by Mojgan Heshmat