| H-bonded complexes of uracil with parent nitrosamine: a quantum chemical study H Roohi, AR Nowroozi, E Anjomshoa Computational and Theoretical Chemistry 965 (1), 211-220, 2011 | 92 | 2011 |
| Excited state intramolecular proton transfer (ESIPT) in 2-(2′-hydroxyphenyl) benzoxazole and its naphthalene-fused analogs: a TD-DFT quantum chemical study H Roohi, F Hejazi, N Mohtamedifar, M Jahantab Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 118, 228-238, 2014 | 55 | 2014 |
| Intramolecular photoinduced proton transfer in 2-(2′-hydroxyphenyl) benzazole family: A TD-DFT quantum chemical study H Roohi, N Mohtamedifar, F Hejazi Chemical Physics 444, 66-76, 2014 | 33 | 2014 |
| Ion-pairs formed in [Mim+][N (CN) 2−] ionic liquid: structures, binding energies, NMR SSCCs, volumetric, thermodynamic and topological properties H Roohi, S Khyrkhah Journal of Molecular Liquids 177, 119-128, 2013 | 32 | 2013 |
| Anomeric effect and rotational barrier in fluoromethanol: A theoretical study H Roohi, A Ebrahimi Journal of Molecular Structure: THEOCHEM 726 (1-3), 141-148, 2005 | 32 | 2005 |
| Effect of the Stone–Wales (SW) defect on the response of BNNT to axial tension and compression: a quantum chemical study H Roohi, M Jahantab, M Yakta Structural Chemistry 26, 11-22, 2015 | 26 | 2015 |
| The role of the donor group and electron-accepting substitutions inserted in π-linkers in tuning the optoelectronic properties of D–π–A dye-sensitized solar cells: a DFT/TDDFT … H Roohi, N Mohtamadifar RSC advances 12 (18), 11557-11573, 2022 | 25 | 2022 |
| Influence of functionalized multi-layer graphene on adhesion improvement and corrosion resistance performance of zinc-rich epoxy primer S Mohammadi, H Roohi Corrosion Engineering, Science and Technology 53 (6), 422-430, 2018 | 25 | 2018 |
| Quantum mechanical study of tautomerism of methimazole and the stability of methimazole–I2 complexes H Roohi, A Ebrahimi, SM Habibi Journal of Molecular Structure: THEOCHEM 710 (1-3), 77-84, 2004 | 25 | 2004 |
| Molecular interactions in methylimidazolium tetrafluoroborate ionic liquid ([Mim+][BF4−]): structures, binding energies, topological properties and NMR one-and two bonds spin … H Roohi, R Salehi Journal of Molecular Liquids 161 (2), 63-71, 2011 | 24 | 2011 |
| Influence of various anions and cations on electrochemical and physicochemical properties of the nanostructured Tunable Aryl Alkyl Ionic Liquids (TAAILs): A DFT M06-2X study H Roohi, K Ghauri Thermochimica Acta 639, 20-40, 2016 | 23 | 2016 |
| Restricted rotation in five-membered cyclic nitrosamine compounds: DFT investigation of structural, energetic and kinetics properties H Roohi, F Deyhimi, A Ebrahimi Journal of Molecular Structure: THEOCHEM 543 (1-3), 299-308, 2001 | 22 | 2001 |
| Hydrogen bonding in acetylacetaldehyde: Theoretical insights from the theory of atoms in molecules A Nowroozi, AF Jalbout, H Roohi, E Khalilinia, M Sadeghi, A De Leon, ... International Journal of Quantum Chemistry 109 (7), 1505-1514, 2009 | 20 | 2009 |
| Exploring the adsorption of CO toxic gas on pristine and M-doped (M= Ti, Cr, Fe, Ni and Zn) GaN nanosheets H Roohi, NA Ardehjani New Journal of Chemistry 43 (38), 15280-15292, 2019 | 19 | 2019 |
| Exploring physicochemical properties of the nanostructured tunable Aryl Alkyl Ionic Liquids (TAAILs) H Roohi, K Ghauri Journal of Molecular Liquids 209, 14-24, 2015 | 18 | 2015 |
| OH⋯ S intramolecular hydrogen bond in thiomalonaldehyde derivatives; a quantum chemical study A Nowroozi, H Roohi, H Hajiabadi, H Raissi, E Khalilinia, MN Birgan Computational and Theoretical Chemistry 963 (2-3), 517-524, 2011 | 18 | 2011 |
| Green chemical functionalization of single-wall carbon nanotube with methylimidazolium dicyanamid ionic liquid: A first principle computational exploration H Roohi, S Khyrkhah Journal of Molecular Liquids 211, 498-505, 2015 | 17 | 2015 |
| Atomic and electronic structures of finite single-walled BN nanotubes: hybrid DFT calculations H Roohi, S Bagheri Journal of Molecular Structure: THEOCHEM 856 (1-3), 46-58, 2008 | 17 | 2008 |
| Experimental and DFT mechanistic insights into one-pot synthesis of 1 H-pyrazolo [1, 2-b] phthalazine-5, 10-diones under catalysis of DBU-based ionic liquids SFG Gildeh, M Mehrdad, H Roohi, K Ghauri, SFG Gildeh, ... New Journal of Chemistry 44 (38), 16594-16601, 2020 | 16 | 2020 |
| Photo-induced proton transfer in fluorene-and carbazole-based compounds as red-and orange-light-emitting molecules: A TD-DFT study H Roohi, N Abdollahinezhad Organic Electronics 25, 121-130, 2015 | 16 | 2015 |
