| 1 |
Optimizing the Energetics of FLP-Type H-2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study
Heshmat M, Ensing B
Journal of Physical Chemistry A, 124(32), 6399, 2020 |
| 2 |
Structurally Flexible Oxocarbenium/Borohydride Ion Pair: Dynamics of Hydride Transfer on the Background of Conformational Roaming
Heshmat M, Privalov T
Journal of Physical Chemistry A, 122(23), 5098, 2018 |
| 3 |
Surprisingly Flexible Oxonium/Borohydride Ion Pair Configurations
Heshmat M, Privalov T
Journal of Physical Chemistry A, 122(15), 3713, 2018 |
| 4 |
Unraveling the Origin of Solvent Induced Enantioselectivity in the Henry Reaction with Cinchona Thiourea as Catalyst
Heshmat M
Journal of Physical Chemistry A, 122(40), 7974, 2018 |
| 5 |
H-2 Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron Transfer and Electric Field Models
Heshmat M, Privalov T
Journal of Physical Chemistry A, 122(36), 7202, 2018 |
| 6 |
Water and a Borohydride/Hydronium Intermediate in the Borane-Catalyzed Hydrogenation of Carbonyl Compounds with H-2 in Wet Ether: A Computational Study
Heshmat M, Privalov T
Journal of Physical Chemistry B, 122(38), 8952, 2018 |
| 7 |
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
Heshmat M, Baerends EJ, Polavarapu PL, Nicu VP
Journal of Physical Chemistry A, 118(26), 4766, 2014 |
| 8 |
On the Equivalence of Conformational and Enantiomeric Changes of Atomic Configuration for Vibrational Circular Dichroism Signs
Heshmat M, Nicu VP, Baerends EJ
Journal of Physical Chemistry A, 116(13), 3454, 2012 |
