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A novel computational chemistry approach of narrow bandgap perovskite Cs3Sb2H9 material for sustainable energy harvesting devices
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Exploring the structural, elastic, electronic, and optical properties of Na-based hydrides X3NaH4 (X = K, Rb) for hydrogen storage applications: A First-principles study
Exploring the structural, electronic, optical, mechanical properties and hydrogen storage capabilities of alkali metal molybdenum hydrides XMoH3 (X=Li, Na, K): A DFT study
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A comparative ab initio analysis of the stability, electronic, thermodynamic, mechanical, and hydrogen storage properties of SrZnH3 and SrLiH3 perovskite hydrides through DFT and AIMD Approaches
Study of alkaline metals hydrides RbXH3 (X = Mg/Ca/Sr/Ba) for green energy and hydrogen storage applications
Murefah mana Al-Anazy, Ghulam M. Mustafa, Omar Zayed, Bisma Younas, Tariq M. Al-Daraghmeh, Noura Dawas Alkhaldi, Ayman S. Alofi, Afaf Khadr Alqorashi, Imen kebaili and Q. Mahmood International Journal of Hydrogen Energy 78 927 (2024) https://doi.org/10.1016/j.ijhydene.2024.06.373
Insights of pressure-mediated optoelectronic, vibrational and thermodynamic properties of APdH3 (A = Ca, Sr, Ba) perovskite hydrides from ab initio calculations
Study of structural, optical, mechanical, thermoelectric, and hydrogen storage properties of CsXH3 (X = Ca, Sr, Ba) hydrides
Ghulam M. Mustafa, Bisma Younas, Afaf Khadr Alqorashi, Safwat A. Mahmoud, A.I. Aljameel, Abdulaziz A. Alshihri and Q. Mahmood International Journal of Hydrogen Energy 92 938 (2024) https://doi.org/10.1016/j.ijhydene.2024.10.245
Structural, phonon, thermodynamic, and electronic properties of MgFeH3 at different pressures: DFT study
Electronic band structure, mechanical and optical characteristics of new lead-free halide perovskites for solar cell applications based on DFT computation
Structural, electronic, mechanical and dynamical stability properties of LiAH3 (A = Sc, Ti & V) perovskite-type hydrides: A first principle study
Areeba Siddique, Adnan Khalil, Badriah S. Almutairi, Muhammad Bilal Tahir, Taswar Ahsan, Abdul Hannan, H. Elhosiny Ali, Hussein Alrobei and Meshal Alzaid Chemical Physics 568 111851 (2023) https://doi.org/10.1016/j.chemphys.2023.111851
An Ab-initio simulation of boron-based hydride perovskites XBH3 (X = Cs and Rb) for advance hydrogen storage system
Bilal Ahmed, Muhammad Bilal Tahir, Saima Nazir, Meshal Alzaid, Akmal Ali, Muhammad Sagir and Hussein Alrobei Computational and Theoretical Chemistry 1225 114173 (2023) https://doi.org/10.1016/j.comptc.2023.114173
Exploring pressure induced thermoelectric properties of LiAeH3 (Ae = Ca, Sr, Ba) perovskite hydrides along with optoelectronic features
M. Abdul Hadi Shah, A. Hossain, M. Ashraful Alam, M. Sarwar Pervez, M. Nuruzzaman and M.A.K. Zilani Materials Science in Semiconductor Processing 137 106238 (2022) https://doi.org/10.1016/j.mssp.2021.106238
Fast Hydride-Ion Conduction in Perovskite Hydrides AELiH3
Hydrostatic pressure on XLiH3 (X = Ba, Sr, Ca) perovskite hydrides: An insight into structural, thermo-elastic and ultrasonic properties through first-principles investigation
M. Abdul Hadi Shah, M. Ashraful Alam, A. Hossain, M. Faruk Hossain, M. Nuruzzaman, F. Parvin and M.A.K. Zilani Solid State Communications 328 114222 (2021) https://doi.org/10.1016/j.ssc.2021.114222
Electron–Phonon Coupling in Luminescent Europium-Doped Hydride Perovskites Studied by Luminescence Spectroscopy, Inelastic Neutron Scattering, and First-Principles Calculations
First-Principles Calculations of Structural, Elastic, Electronic, and Optical Properties of Perovskite-type KMgH3 Crystals: Novel Hydrogen Storage Material
Ali H. Reshak, Mikhail Y. Shalaginov, Yasir Saeed, I. V. Kityk and S. Auluck The Journal of Physical Chemistry B 115(12) 2836 (2011) https://doi.org/10.1021/jp111382h
Structural, electronic, elastic and thermodynamical properties of BaxSr1−xLiH3