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Dr. Mojgan Heshmat


  • Office
    42B 330

Research interests

  • Quantum Chemical Modeling / Analysis of Mechanistic Aspects of Catalysis in Homogeneous / Heterogeneous Phases
  • Metal-Free Catalysis of Hydrogenation Reactions
  • Non-Covalent Interactions
  • Simulations and Theoretical Investigation of IR / VCD Spectra

Curriculum vitae and education

April 2020 – present
Researcher in the CAT Catalytic Center at ITMC, RWTH-Aachen, Germany

October 2018 – April 2020
Researcher at Van’t Hoff Institute for Molecular Sciences, University of Amsterdam, The Netherlands

May 2016 – August 2018
Carl Tryggers Stiftelse (CTS) Fellowship; Computational Chemistry, Department of Organic Chemistry, Stockholm University, Sweden

September 2014 -May 2016
Postdoctoral researcher at the Division of Theoretical Chemistry, Department of Chemistry, VU Amsterdam, The Netherlands

September 2009 – September 2014
PhD in theoretical/computational chemistry Department of Chemistry, Vrije Universiteit Amsterdam with Prof. Evert Jan Baerends

Selected publications

1) Alternative Pathway of CO2 Hydrogenation by Lewis-Pair-Functionalized UiO-66 MOF Revealed by Metadynamics Simulations. Heshmat M., J. Phys. Chem. C, doi.org/10.1021/acs.jpcc.0c01088

2) Heshmat M., Privalov T., Water and a Borohydride/Hydronium Intermediate in the Borane-Catalyzed Hydrogenation of Carbonyl Compounds with H2 in Wet Ether: A Computational Study. J. Phys. Chem. B, 2018, 122 (38), 8952-8962.

3) Heshmat M., Privalov, T., 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. Chemistry-a European Journal; 2017, 23 (72), 18193-18202.

4) Heshmat M., Privalov, T., Computational Elucidation of a Role That Bronsted Acidification of the Lewis Acid-Bound Water Might Play in the Hydrogenation of Carbonyl Compounds with H2 in Lewis Basic Solvents. Chemistry-a European Journal; 2017, 23, 48, 11489-11493.

5) Heshmat M., Privalov, T., 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. Chemistry-a European Journal; 2017, 23, 38, 9098-9113.

6) Heshmat M., Privalov, T., A Prediction of Proton-Catalyzed Hydrogenation of Ketones in Lewis Basic Solvent via Facile Splitting of Hydrogen Molecule. Chemistry-a European Journal; 2017, 23, 5, 1036-1039.

7) Heshmat M., Kazaryan A. Baerends EJ, Solvent induced enhancement of enantiomeric excess: a case study of the Henry reaction with cinchona thiourea as the catalyst. Phys. Chem. Chem. Phys., 2014,16, 7315-7323.

8) Heshmat M., Nicu, VP; Baerends, EJ; On the Equivalence of Conformational and Enantiomeric Changes of Atomic Configuration for Vibrational Circular Dichroism Signs. J. Phys. Chem. A, 2012, 116, 3454-3464.

Awards + Scholarships

May 2016

Carl Tryggers Stiftelse (CTS) Fellowship, Sweden