| Solvent effect on 14N NMR shielding of glycine, serine, leucine, and threonine: Comparison between chemical shifts and energy versus dielectric constant M Monajjemi, M Heshmat, H Aghaei, R Ahmadi, K Zare Bulletin of the chemical society of ethiopia 21 (1), 2007 | 85 | 2007 |
| An ab initio quantum chemical investigation of solvent-induced effect on 14N-NQR parameters of alanine, glycine, valine, and serine using a polarizable continuum … M Monajjemi, B Honarparvar, HH Haeri, M Heshmat Russian journal of physical chemistry 80, S40-S44, 2006 | 60 | 2006 |
| QM/MM model study on properties and structure of some antibiotics in gas phase: Comparison of energy and NMR chemical shift M Monajjemi, M Heshmata, HH Haeria Biochemistry (Moscow) 71, S113-S122, 2006 | 56 | 2006 |
| Theoretical study of vitamin properties from combined QM-MM methods: Comparison of chemical shifts and energy M Monajjemi, M Heshmat, HH Haeri, F Kaveh Russian journal of physical chemistry 80, 1061-1068, 2006 | 44 | 2006 |
| Signatures of counter-ion association and hydrogen bonding in vibrational circular dichroism spectra VP Nicu, M Heshmat, EJ Baerends Physical Chemistry Chemical Physics 13 (19), 8811-8825, 2011 | 34 | 2011 |
| Signatures of counter-ion association and hydrogen bonding in vibrational circular dichroism spectra VP Nicu, M Heshmat, EJ Baerends Physical Chemistry Chemical Physics 13 (19), 8811-8825, 2011 | 34 | 2011 |
| 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 … M Heshmat, EJ Baerends, PL Polavarapu, VP Nicu The Journal of Physical Chemistry A 118 (26), 4766-4777, 2014 | 27 | 2014 |
| Alternative Pathway of CO2 Hydrogenation by Lewis-Pair-Functionalized UiO-66 MOF Revealed by Metadynamics Simulations M Heshmat The Journal of Physical Chemistry C 124 (20), 10951-10960, 2020 | 23 | 2020 |
| Frustrated Lewis Pairs JC Slootweg, AR Jupp Springer, 2021 | 22 | 2021 |
| H2 Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron Transfer and … M Heshmat, T Privalov The Journal of Physical Chemistry A 122 (36), 7202-7211, 2018 | 18 | 2018 |
| 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 … M Heshmat, T Privalov Chemistry–A European Journal 23 (38), 9098-9113, 2017 | 18 | 2017 |
| On the equivalence of conformational and enantiomeric changes of atomic configuration for vibrational circular dichroism signs M Heshmat, VP Nicu, EJ Baerends The Journal of Physical Chemistry A 116 (13), 3454-3464, 2012 | 17 | 2012 |
| Solvent induced enhancement of enantiomeric excess: a case study of the Henry reaction with cinchona thiourea as the catalyst M Heshmat, A Kazaryan, EJ Baerends Physical Chemistry Chemical Physics 16 (16), 7315-7323, 2014 | 15 | 2014 |
| Optimizing the Energetics of FLP-Type H2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study M Heshmat, B Ensing The Journal of Physical Chemistry A 124 (32), 6399-6410, 2020 | 14 | 2020 |
| A Prediction of Proton‐Catalyzed Hydrogenation of Ketones in Lewis Basic Solvent through Facile Splitting of Hydrogen Molecules M Heshmat, T Privalov Chemistry–A European Journal 23 (5), 1036-1039, 2017 | 13 | 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 M Heshmat, T Privalov Chemistry–A European Journal 23 (48), 11489-11493, 2017 | 9 | 2017 |
| Unraveling the Origin of Solvent Induced Enantioselectivity in the Henry Reaction with Cinchona Thiourea as Catalyst M Heshmat The Journal of Physical Chemistry A 122 (40), 7974-7982, 2018 | 8 | 2018 |
| Structurally flexible oxocarbenium/borohydride ion pair: dynamics of hydride transfer on the background of conformational roaming M Heshmat, T Privalov The Journal of Physical Chemistry A 122 (23), 5098-5106, 2018 | 8 | 2018 |
| QUANTUM MECHANIC STUDY OF BASIS SET EFFECT ON NMR CHEMICAL SHIELDING AND HYDROGEN BONDING OF SOME AMINO ACIDS IN GASEOUS PHASE AND SOLVENT. M Monajjemii, M Heshma, A Tahan, H Monajemi, F Mollaamin Egyptian Journal of Biochemistry & Molecular Biology 25 (2), 2007 | 8 | 2007 |
| Surprisingly flexible oxonium/borohydride ion pair configurations M Heshmat, T Privalov The Journal of Physical Chemistry A 122 (15), 3713-3727, 2018 | 6 | 2018 |
Timofei PrivalovAdresse e-mail validée de organ.su.se
