| Piezoelectricity of SrTiO: An ab initio description A Erba, KE El-Kelany, M Ferrero, I Baraille, M Rérat Physical Review B 88 (3), 035102, 2013 | 104 | 2013 |
| Low-temperature phase of BaTiO: Piezoelectric, dielectric, elastic, and photoelastic properties from ab initio simulations A Mahmoud, A Erba, KE El-Kelany, M Rérat, R Orlando Physical Review B 89 (4), 045103, 2014 | 78 | 2014 |
| Graphene and graphene oxide as adsorbents for cadmium and lead heavy metals: A theoretical investigation SM Elgengehi, S El-Taher, MAA Ibrahim, JK Desmarais, KE El-Kelany Applied Surface Science 507, 145038, 2020 | 45 | 2020 |
| Spin localization, magnetic ordering, and electronic properties of strongly correlated sesquioxides (Ln=La, Ce, Pr, Nd) KE El-Kelany, C Ravoux, JK Desmarais, P Cortona, Y Pan, JS Tse, A Erba Physical Review B 97 (24), 245118, 2018 | 44 | 2018 |
| Inducing a finite in-plane piezoelectricity in graphene with low concentration of inversion symmetry-breaking defects KE El-Kelany, P Carbonnière, A Erba, M Rérat The Journal of Physical Chemistry C 119 (16), 8966-8973, 2015 | 36 | 2015 |
| Piezoelectricity of functionalized graphene: a quantum-mechanical rationalization KE El-Kelany, P Carbonnière, A Erba, JM Sotiropoulos, M Rérat The Journal of Physical Chemistry C 120 (14), 7795-7803, 2016 | 31 | 2016 |
| Piezoelectric, elastic, structural and dielectric properties of the Si1− xGexO2 solid solution: a theoretical study KE El-Kelany, A Erba, P Carbonnière, M Rérat Journal of Physics: Condensed Matter 26 (20), 205401, 2014 | 29 | 2014 |
| Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets N Otero, P Karamanis, KE El-Kelany, M Rérat, L Maschio, B Civalleri, ... The Journal of Physical Chemistry C 121 (1), 709-722, 2017 | 25 | 2017 |
| Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids N Otero, KE El-Kelany, C Pouchan, M Rérat, P Karamanis Physical Chemistry Chemical Physics 18 (36), 25315-25328, 2016 | 24 | 2016 |
| Phenyl-modified carbon nitride quantum nanoflakes for ultra-highly selective sensing of formic acid: A combined experimental by QCM and density functional theory study NL Torad, H El-Hosainy, M Esmat, KE El-Kelany, R Tahawy, J Na, Y Ide, ... ACS Applied Materials & Interfaces 13 (41), 48595-48610, 2021 | 23 | 2021 |
| The characterization of the VNxHy defects in diamond through the infrared vibrational spectrum. A quantum mechanical investigation S Salustro, FS Gentile, A Erba, P Carbonniére, KE El-Kelany, R Dovesi Carbon 132, 210-219, 2018 | 22 | 2018 |
| Azido-tetrazole equilibrium in 2-azidothiazole system. Molecular orbital calculations RH Abu-Eittah, F Taha, MM Hamed, KE El-Kelany Journal of Molecular Structure: THEOCHEM 895 (1-3), 142-147, 2009 | 17 | 2009 |
| A theoretical DFT study on the structural parameters and azide–tetrazole equilibrium in substituted azidothiazole systems RH Abu-Eittah, KE El-Kelany Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 99, 316-328, 2012 | 16 | 2012 |
| The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation KE El-Kelany, M Ferrabone, M Rérat, P Carbonnière, CM Zicovich-Wilson, ... Physical Chemistry Chemical Physics 15 (32), 13296-13303, 2013 | 14 | 2013 |
| A wirelessly multi stimuli-responsive ultra-sensitive and self-healable wearable strain sensor based on silver quantum dots of 3D organo-hydrogel nanocomposites HA Alkabes, S Elksass, KE El-Kelany, M El-Kemary Journal of Materials Chemistry C 9 (48), 17291-17306, 2021 | 11 | 2021 |
| Structural stability and vibrational analysis of beryllium sulfide BeS from the bulk to the (n, 0) nanotubes. An ab initio description T Larbi, KE El-Kelany, K Doll, M Amlouk Vibrational Spectroscopy 97, 24-32, 2018 | 10 | 2018 |
| Efficient ab initio quantum mechanical simulations of structural stability and vibrational properties of bulk, monolayer and (n,0) nanotubes: Yttrium sesquioxide Y2O3 T Larbi, KE El‐Kelany, K Doll, M Amlouk Journal of Raman Spectroscopy 51 (2), 232-242, 2020 | 9 | 2020 |
| Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra FS Gentile, A Platonenko, KE El‐Kelany, M Rérat, P d'Arco, R Dovesi Journal of Computational Chemistry 41 (17), 1638-1644, 2020 | 8 | 2020 |
| The NV0 defects in diamond: A quantum mechanical characterization through its vibrational and Electron Paramagnetic Resonance spectroscopies AM Ferrari, M D'Amore, KE El-Kelany, FS Gentile, R Dovesi Journal of Physics and Chemistry of Solids 160, 110304, 2022 | 7 | 2022 |
| Unexpected favourable noncovalent interaction between chlorine oxyanions (ClOx−; x= 1–4) and benzene: Benchmarking DFT and SAPT methods with respect to CCSD (T) SM Elgengehi, S El-Taher, MAA Ibrahim, KE El-Kelany Computational and Theoretical Chemistry 1199, 113214, 2021 | 7 | 2021 |
Alessandro ErbaAssociate Professor, Theoretical Chemistry Group, Department of Chemistry, University of TorinoVerified email at unito.it
