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60 works

Work: Special points for Brillouin-zone integrations

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  5. A Comparative DFT Study of the Adsorption of SF6 Decomposition Gas Species (SO2, SO2F2, and SOF4) on Si- and Al-Modified MoSTe Nanosheets: Application to Gas Sensors

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  6. Tuning the electronic and optical properties of ZnO through sulfur doping: A DFT study

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  7. Efficient storage and separation of methane using the metal–organic frameworks M2(m-dobdc)(M = Fe, Co, Ni, and Cu): a first-principles study

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  8. A Defect-Engineered High-Entropy Alloy (Al–Cu–Fe–Ni–Ti) Unlocks Enhanced Hydrogen Evolution Performance

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  9. Adsorption of N containing gas molecules on the noble metal (Ir, Os and Pt) modified silicene nanosheets: a theoretical study using DFT and electron density simulations

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  10. DFT-D3 investigation of the adsorption of methane and haloalkanes (CH2Cl2, CHCl3) on the Osmium and Ruthenium cluster doped BSe nanosheets: Implications for promising sensors

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