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Computational design of 2D BC6Si for efficient hydrogen storage: insights into strong adsorption, high storage capacity, and desorption kinetics via DFT and AIMD
Ab-initio investigation of structural, elastic, optoelectronic, thermoelectric and thermodynamic properties of the pure, doped and co-doped calcium hafnate perovskite for photovoltaic applications
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The hydrogen storage, optoelectronic, mechanical, structural and thermodynamic attributes of alkali based (Li/Na/K)SH3 perovskite hydrides for sustainable energies
Hudabia Murtaza, Saif M.H. Qaid, Quratul Ain, Hamid M. Ghaithan, Mahvish Shaheen, Muath Alkadi, Suliman Mubarak Alshammari, Junaid Munir and Abdullah S. Aldwayyan Materials Chemistry and Physics 132552 (2026) https://doi.org/10.1016/j.matchemphys.2026.132552
Comprehensive DFT analysis of Cr-based XCrH3 (X = Li, K, Cs) metal hydride perovskites: Unveiling multifaceted properties and hydrogen storage potential
Muhammad Mubeen Parvaiz, Adnan Khalil, Abdul Hannan, Muhammad Bilal Tahir, Mohammed A. Assiri and Muhammad Rafique Next Materials 8 100559 (2025) https://doi.org/10.1016/j.nxmate.2025.100559
Exploring layer-dependent photocatalytic and optoelectronic properties of MoS2 for hydrogen production through DFT analysis
Mounia Achqraoui, Naoual Bekkioui, Houda Jebari and Hamid Ez-Zahraouy Journal of Physics and Chemistry of Solids 199 112543 (2025) https://doi.org/10.1016/j.jpcs.2024.112543
First-principles study of triaxial strain effect on structural, mechanical, electronic, optical, and photocatalytic properties of K2SeBr6 for solar hydrogen production
DFT-based study of NaYH3 and NaWH3 perovskite hydrides: Structural, mechanical, electronic, and optical insights for hydrogen storage
Oumayma Eddahmani, Mohammed Hadhoud, Abdellah Tahiri, Aabdellah Ouazzani Tayebi Hassani and Rodouan Touti Next Materials 9 101150 (2025) https://doi.org/10.1016/j.nxmate.2025.101150
First-principles study of structural, electronic, optical, and hydrogen storage properties of Li2 TiXH6 (X=Cr,Mn) hydrides for an advanced hydrogen storage system
Zeesham Abbas, A. Alqahtani, Khalida Bibi, Amna Parveen, Zahra Bayhan, Ali El-Rayyes and Mohd Taukeer Khan International Journal of Modern Physics B 39(29n30) (2025) https://doi.org/10.1142/S0217979225502613
Multifunctional double perovskites Cs2BI6 (B = Ti, Ge, Se, Sn, and Te) for solar energy harvesting: photovoltaic, photocatalytic, and thermoelectric pathways
The Hydrogen Storage and Extraction Abilities of Cesium-Based Perovskite Hydrides Cs2Tl$$\:{\varvec{B}}^{\varvec{{\prime\:}}}$$H6($$\:{\varvec{B}}^{\varvec{{\prime\:}}}$$=In, Ga): First-Principles Calculations
Hudabia Murtaza, Junaid Munir, Quratul Ain, Abdullah S. Aldwayyan, Hamid M. Ghaithan, Abdullah Ahmed Ali Ahmed and Saif M. H. Qaid Journal of Inorganic and Organometallic Polymers and Materials 35(5) 3401 (2025) https://doi.org/10.1007/s10904-024-03463-z
DFT study of alkaline earth metals NaXH3 (X = Be, Mg, Ca, Sr) for hydrogen storage capacity
Danial Tufail, Umair Ahmed, Mazhar Haleem, Bin Amin and Muhammad Shafiq RSC Advances 15(1) 337 (2025) https://doi.org/10.1039/D4RA05327C
Unlocking the physical properties of RbXBr3 (X = Ba, Be) halide perovskites for potential applications: DFT study
Amir Ullah, Nasir Rahman, Mudasser Husain, Khamael M. Abualnaja, Ghaida Alosaimi, Soufyane Belhachi, Bashar M. Al-Khamiseh, Vineet Tirth, Ahmed Azzouz-Rached, Hanan A. Althobaiti, Mohammad Nasir, Farooq Ali and Muneeb Ur Rahman Inorganic Chemistry Communications 173 113879 (2025) https://doi.org/10.1016/j.inoche.2024.113879
Novel double hydride perovskites Li2TiF6-xHx as efficient materials for solid-state hydrogen storage: DFT insights
First-principles studies of structural, vibrational, elastic, optoelectronic, and thermoelectric properties of doped, alloyed, and strained CsGeCl3 for photovoltaic applications