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Effect of 3d transition metal doping (Mn, Fe, Co, Ni) on the electronic and magnetic properties of Pd alloys at low impurity concentrations: An Ab initio study
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Towards structure-property prediction in DyF3 nanoclusters
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Dielectric function of layered GaSe0.8Te0.2 and emergent all van der Waals optical elements
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Machine learning prediction of Hubbard parameter in the DFT+U approach
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First-principles computational design of a novel two-dimensional SHfSiN2 anode for lithium, sodium, and multivalent metal ion batteries
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Phosphonic acid-functionalized g-C3N4 nanosheets for chromium (Cr6+) adsorption from aqueous solutions: Experimental insights and density functional theory calculations
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First-principles design of GaN–VHC (H = Cl, Br; C = Se, Te) van der Waals heterostructures for advanced optoelectronic applications
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Magnetoelectric and spin-lattice effects in Fe/BaTiO3 heterostructure: non-collinear DFT calculations
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Realization of Mn6+NIR-II broadband emission in BaCrO4 and its nanolization via liquid-solid method
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Design and strain engineering of stable 2D TiSi₂N₄ photocatalyst: first-principles insights into water splitting and visible-light absorption
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DFT analysis of furan-based covalent organic framework as electrode materials for lithium and calcium ion batteries
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A DFT study on an 18-crown-6-like-N8 structure as a material for metal ion storage: stability and performance
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DFT investigation of magnetocrystalline anisotropy in Fe, Co, Pd0.97Co0.03 and Pd0.97Fe0.03 systems: from bulk to thin-films
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Site preference identification and crystal field analysis of high-efficient and thermal-stable NIR-I emission in NaAl11O17:Fe3+: experimental and DFT investigation
