My Publications

Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle studyPhysica E: Low-dimensional Systems and Nanostructures2020Elsevier
Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responsesNew Journal of Chemistry2020Royal Society of Chemistry
Remarkable second and third order nonlinear optical properties of organometallic C 6 Li 6–M 3 O electridesNew Journal of Chemistry2020Royal Society of Chemistry
First row transition metals decorated boron phosphide nanoclusters as nonlinear optical materials with high thermodynamic stability and enhanced electronic properties; A detailed quantum chemical studyOptics & Laser Technology2021Elsevier
Superalkalis as a source of diffuse excess electrons in newly designed inorganic electrides with remarkable nonlinear response and deep ultraviolet transparency: a DFT studyApplied Surface Science2019Elsevier
Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles studyJournal of Physics and Chemistry of Solids2021Elsevier
Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-] thiophene complexes; a DFT approachRSC Advances2021Royal Society of Chemistry
Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical responseNew Journal of Chemistry2019Royal Society of Chemistry
Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculationsMaterials Science in Semiconductor Processing2021Elsevier
Cyclic versus straight chain oligofuran as sensor: A detailed DFT studyJournal of Molecular Graphics and Modelling2020Elsevier
Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical responseOptics & Laser Technology2020Elsevier
Theoretical investigation of halides encapsulated Na@ B40 nanocages for potential applications as anodes for sodium ion batteriesMaterials Science in Semiconductor Processing2021Elsevier
Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrroleComputational and Theoretical Chemistry2021Elsevier
Synthesis, single crystal X-ray, spectroscopic and computational (DFT) studies 2, 1-benzothiazine based hydrazone derivativesJournal of Molecular Structure2021Elsevier
Design of novel inorganic alkaline earth metal doped aluminum nitride complexes (AEM@ Al12N12) with high chemical stability, improved electronic properties and large nonlinear optical responseOptik2020Elsevier
Adsorption mechanism of p-aminophenol over silver-graphene composite: A first principles studyJournal of Molecular Liquids2021Elsevier
High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insightInternational Journal of Hydrogen Energy2021Pergamon
C10F as a potential anode material for alkali-ion batteries; a quantum chemical approachComputational and Theoretical Chemistry2021Elsevier
Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO MaterialsACS Omega2021ACS Publications