| # | Name | Keywords | Year |
|---|---|---|---|
| 1 | High coverage H2O adsorption on CuAl2O4 surface: A DFT study | CuAl2O4 spinel, Adsorption, Water, Phase diagram, Density functional theory, Work function | 2020 |
| 2 | Ti4-Decorated B/N-doped graphene as a high-capacity hydrogen storage material: A DFT study | hydrogen atom, density functional theory, DFT, dopants, Ti4, B- and N-doped graphene | 2021 |
| 3 | Enhanced charge carrier density of a p-n BiOCl/BiVO4 heterostructure by Ni doping for photoelectrochemical applications | Bismuth oxychloride; Bismuth vanadate; Density functional theory; Hydrogen; Photoelectrochemical cell; Water splitting | 2023 |
| 4 | Benzothiadiazole-based fluorophores as efficient non-doped emitters for solution-processed organic light-emitting diodes | Density functional theory; Efficiency; Electroluminescence; Excited states; Fluorophores; Light; Organic light emitting diodes (OLED); Photoluminescence; Quantum theory; Attractive strategies; Benzothiadiazoles; Excited-states; Intersystem crossing; Lightemitting diode; Non-doped; Organic light-emitting; Singlet excited state; Solution-processed; Utilization efficiency; Charge transfer | 2022 |
| 5 | Advancing CO2 hydrogenation to formic Acid: DFT insights into Frustrated Lewis Pair−Functionalized UiO−67 catalysts | Lewis acid, Lewis base, Density functional theory, CO2 hydrogenation, CO2 conversion, formic acid | 2024 |
| 6 | Tailoring doping effect in olivine-type NaMnPO4 : insights from densityfunctional theory | sodium ion, density functional theory, NaMnPO4, rechargeable battery | 2020 |
| 7 | Structural and electronic properties of non-metal doping in Li2FePO4F compound: spin density functional theory | Lithium, density functional theory, Li2FePO4F, rechargeable battery | 2020 |
| 8 | Physicochemical investigation of the enhanced removal of methylene blue from aqueous solution using polydopamine/silver nanoparticles | density functional theory (DFT), dye removal, methylene blue (MB), Polydopamine/silver (PDA/Ag) | 2022 |
| 9 | Mechanistic insights into the self-esterification of lactic acid under neutral and acidic conditions | Density functional theory, Lactic acid, Lactide, Reaction mechanism, Self-esterification Reaxys Chemistry database information | 2023 |
| 10 | Physicochemical investigation of the enhanced removal of methylene blue from aqueous solution using polydopamine/silver nanoparticles | density functional theory (DFT); dye removal; methylene blue (MB); Polydopamine/silver (PDA/Ag) | 2023 |
| 11 | Modulation of electronic and magnetic properties of MoX2 (X = S and Se) monolayer via mono- and co-transition metal dopants: Spin density functional theory | magnetism, monolayer, spin density functional theory, transition metal | 2022 |
| 12 | A first-principles study of structural, electronic and transport properties of aluminium and phosphorus-doped graphene | GrapheneBandgap openingElectronic propertiesTransport propertiesThermal conductivityDensity functional theory | 2023 |
| 13 | Electronic and magnetic properties of MoTe2monolayer doped with single and double transition metals: Spin density functional theory | Cobalt, Density functional theory, Energy gap, Iron, Magnetic properties, Molybdenum compounds, Semiconductor doping, Spin polarization, Tellurium compounds | 2023 |
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