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Exploring hydrogen storage, mechanical, optoelectronic, and thermoelectric characteristics of Li2BeXH6 (X = Zn & Cd) double perovskite hydrides through density functional calculations

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Unraveling the Catalytic Potential of 2D Nb2Se2C for Lithium Polysulfide Conversion: A DFT Study

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First-principle investigation of physical properties of Li2MgMH6 (M = Zn & Cd) double perovskite hydrides for solid-state hydrogen storage and some other applications

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Understanding the role of four-phonon scattering in the lattice thermal transport of monolayer MoS2

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Thermoelectric Properties of Zigzag Mos2/Mose2 and Mos2/Mote2 Hybrid Nanoribbons: The Effects of Nanoribbon Width, Transverse Electric and External Exchange Fields

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Structural, electronic, vibrational, optical and thermoelectric properties of 1T-Na2O monolayer via MD and DFT study

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Janus monolayer PtSSe under external electric field and strain: A first principles study on electronic structure and optical properties

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Spin–orbit coupling tunable electronic properties of 1T′-MoS2 and ternary Janus 1T′-MoSSe monolayers: Theoretical prediction

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