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