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60 works

Work: Special points for Brillouin-zone integrations

  1. Li-triggered superior catalytic activity of V in Li<sub>3</sub>VO<sub>4</sub>: enabling fast and full hydrogenation of Mg at lower temperatures

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  3. Effects of chemical composition on the structural stability, elastic, vibrational, and electronic properties of Cs <sub>2</sub> NaLnX <sub>6</sub> (Ln = La…Lu, X = F, Cl, Br, I) elpasolites

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  4. Effect of vacancy defects on the electronic transport properties of an Ag–ZnO–Pt sandwich structure

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  5. Electronic, magnetic, optical and thermoelectric properties of co-doped Sn<sub>1−2<i>x</i></sub>Mn<sub><i>x</i></sub>A<sub><i>x</i></sub>O<sub>2</sub>(A = Mo, Tc): a first principles insight

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  6. In-Plane Hybrid Structure of h-BN and Graphene for Hydrogen Storage Application: A First-Principles Density Functional Theory Study

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  10. Adsorption properties of N containing N2O, NH3, NO and NO2 gas molecules on the novel TiO2 doped MoSe2 heterostructure system: A systematic DFT study

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  13. Selenium-based hetero-circulene monolayer: Coexistence of gapped Dirac fermions, heavy fermions and semiconductivity in a single quantum platform with lithium-ion battery applications

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  14. Enhanced optical properties of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si48.svg" display="inline" id="d1e782"> <mml:mi>β</mml:mi> </mml:math> -Ga <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si49.svg" display="inline" id="d1e787"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </mml:math> O <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si89.svg" display="inline" id="d1e795"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>3</mml:mn> <mml:mo>−</mml:mo> <mml:mi>x</mml:mi> </mml:mrow> </mml:msub> </mml:math> S <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si51.svg" display="inline" id="d1e808"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mi>x</mml:mi> </mml:mrow> </mml:msub> </mml:math> : A DFT study

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  15. Synthesizable Two-Dimensional Haeckelites with Auxetic Behavior and Multifunctional Properties: A Computational Study Integrating Machine Learning Interatomic Potentials

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  16. Magnetic interactions in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:msub><mml:mi>Mo</mml:mi><mml:mrow><mml:mn>2</mml:mn><mml:mo>/</mml:mo><mml:mn>3</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mi>R</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>/</mml:mo><mml:mn>3</mml:mn></mml:mrow></mml:msub><mml:mo>)</mml:mo></mml:mrow><mml:mn>2</mml:mn></mml:msub><mml:mi>AlC</mml:mi></mml:mrow></mml:math> rare-earth <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>i</mml:mi><mml:mtext>−</mml:mtext><mml:mi>MAX</mml:mi></mml:mrow></mml:math> phases (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>R</mml:mi></mml:math>= Nd, Sm, Gd, Tb, Dy, Ho, and Er) from first principles and experiment

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  17. Adsorption behaviors of organic nitrobenzene (C6H5NO2) and pyridine (C5H5N) molecules on the Sc, Ti and V modified MoSTe nanosheets: A comparative first principles study

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  18. Electronic, structural, mechanical, and piezoelectric properties of bulk NbOX2 (X = Cl, Br, I): A DFT study

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  19. Data-driven discovery of novel synthesizable MAX phase materials

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

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  21. Electronic, magneto-optic and band alignments of MnO2/AlN and MnO2/SiC topological vdW hetrostructures: A DFT study

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  22. 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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  23. Elucidating the Adsorption of Cytosine (C4H5N3O) Nucleobase on the Surface of MoSe2 Nanosheets Decorated with Os Atoms: Applications to DNA Biosensors

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  24. Theoretical investigation of the adsorption behaviors of mercaptopurine drug on the Pd and Pt functionalized MoSe2 nanosheets: Applications to drug delivery systems

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  25. 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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