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14 works

Work: Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

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  2. Enhancing the H2S and SO2 sensing capabilities of WS2 nanosheets by transition metal (Mo, Nb, Zr) adsorption: A DFT study

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  3. A comparative DFT study of the delivery performance of Au cluster decorated MoSe2 and WSe2 nanosheets for hydroxyurea and nitrosourea anticancer drugs

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  7. Polytelluride square planar chain-induced anharmonicity results in ultralow thermal conductivity and high thermoelectric efficiency in Al<sub>2</sub>Te<sub>5</sub> monolayers

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  8. Pd and Pt transition metal decorated WS2 nanosheets as efficient gas sensors for SOx molecules: A comparative DFT study

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  9. Enhanced sensing performance of Aun cluster modified BSe nanosheets (Aun-BSe) for trapping non-cyclic and cyclic N containing molecules: A comparative DFT study

    Nisar Ahmad Koka, Farag M. A. Altalbawy, Mandeep Kaur +8

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  10. Tailoring the Adsorption and Sensing Properties of S Containing Molecules on the Novel Ag Cluster Decorated BSe Nanosheets: A Comparative DFT Study

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  11. Tailoring the adsorption properties of iridium and osmium cluster functionalized WSe2 nanosheets towards NO2, SO2 and SO2F2 molecules: A DFT study

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  12. Theoretical study of the Ptn (n = 1–4) nanoparticle functionalized BC3 nanosheets and their effects on the adsorption and sensing of SOx, CO2 and NO2 molecules

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  13. 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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  14. 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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