DC
0000-0002-9893-4260 Employment
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Publications (24)
- Synthesis, characterization, DFT and in silico anti-ulcer activities of novel sulphonamide derivatives Save
- Theoretical investigation of the adsorption and sensing behavior of cephapirin on transition metal doped gallium nitride single-walled nanotubes Save
- Yttrium-encapsulated tin-decorated carbon-based fullerene (Sn-Y@C80) nanostructured as a sensor for AsH3, NH3, PH3 and SbH3: insight from DFT and QTAIM Save
- Chemically modified silicon carbide nanotubes by indium mono-doping and doping with antimony, tin, and tellurium as sensors for polychlorinated dibenzo dioxins (PCDDs): Outlook from a computational perspective Save
- DFT Insight on carbonyl sulfide (COS) adsorption on Cu-group modified silicon-doped (Si@C80) fullerenes: Electronic, spectroscopic, and adsorption properties for gas sensing applications Save
- Engineering of covalent organic framework (COF) via mono-doping and co-doping for the detection of CO2 gas pollutant Save
- Exploring the adsorption properties of PTFE-decorated and metal doped covalent organic frameworks for environmental cleanup: A computational outlook Save
- Hydrogen encapsulation properties of heteroatoms doped fullerenes: A DFT study for potential hydrogen storage application Save
- In-silico screening of small compounds against Lassa fever haemorrhagic virus nucleoprotein Save
- Investigating the antiviral potential of oxazine derivatives against Marburg virus: a combined DFT, molecular docking, and ADMET study Save
- A review on exploring the potential of liquid hydrogen as a fuel for a sustainable future Save
- Advances on lithium, magnesium, zinc, and iron-air batteries as energy delivery devices—a critical review Save
- Chemically Modified Silicon Carbide Nanotubes by Indium Mono-Doping and Doping with Antimony, Tin, and Tellurium as Sensors for Polychlorinated Dibenzo Dioxins (Pcdds): Outlook from a Computational Perspective Save
- In-silico assessment of bioactive compounds from chewing stick (Salvadora persica) against N-acetylneuraminate lyase (5ZKA) of Fusobacterium nucleatum involved in salicyclic acid metabolism Save
- Anticancer Activities of Re(I) Tricarbonyl and Its Imidazole-Based Ligands: Insight from a Theoretical Approach Save
- Design of new bithieno thiophene (BTTI) central core-based small molecules as efficient hole transport materials for perovskite solar cells and donor materials for organic solar cells Save
- Detection of hydroxymethanesulfonate (HMS) by transition metal-anchored fullerene nanoclusters Save
- Effects of alkali-metals (X = Li, Na, K) doping on the electronic, optoelectronic, thermodynamic, and X-ray spectroscopic properties of X–SnI3 halide perovskites Save
- Hydrogen storage capacity of Al, Ca, Mg, Ni, and Zn decorated phosphorus-doped graphene: Insight from theoretical calculations Save
- Modeling the structural, electronic, optoelectronic, thermodynamic, and core-level spectroscopy of X–SnO3 (X=Ag, Cs, Hf) perovskites Save