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An Unprecedented Antimony(III) Borate with Strong Linear and Nonlinear Optical Responses

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Polyaniline/graphitic carbon nitride/reduced graphene oxide ternary nanocomposite film for flexible thermoelectric application

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Electronic and optical properties in graphane

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Analysis of electronic and optical properties of copper iodide (γ-CuI) by TB – mBJ method – A promising optoelectronic material

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Unravelling atomically resolved structure of a high-k dielectric oxide-semiconductor interface: Exit wave reconstruction and ab-initio calculation insights

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A Self-Consistent Framework for Tailored Single-Atom Catalysts in Electrocatalytic Nitrogen Reduction

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First-principles calculations of structural, electronic and optical properties of CdTexS1-x and Cd1-xZnxS ternary alloys

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Silver-graphene quantum dots based electrochemical sensor for trinitrotoluene and p-nitrophenol

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Investigation of electronic structure, magnetic properties and thermal properties of the new half-metallic ferromagnetic full-Heusler alloys Cr2GdSi1−xGex: An ab-initio study

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Electronic and optical properties of gyrotropic α-Hg3S2Cl2: insights from an ab initio study

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Ab initio prediction of enhanced thermoelectric performance from bulk to monolayer Sb2S2Te

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Investigation of the structural and electronic properties of InP1-xSbx alloy for mid-infrared optoelectronic applications: A TB-mBJ DFT study

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Ab initio calculations for structural, electronic and magnetic behaviors of nitrogenized monolayer graphene decorated with 5d transition metal atoms

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LiMoO3(IO3), a novel molybdenyl iodate with strong second-order optical nonlinearity

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Theoretical study of structural, electronic, dynamic and thermodynamic properties of Ni2FeAl and Ni2CoAl alloys

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First-principle calculations of structural and optoelectronic properties of cubic CdxZn1−xSySe1−y quaternary alloys with modified Becke–Johnson (mBJ) functional

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Adamanzane based alkaline earthides with excellent nonlinear optical response and ultraviolet transparency

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