2023
Potential of first row transition metal decorated graphtriyne quantum dots as single atom catalysts towards hydrogen evolution reaction (HER) Journal Article
In: Phys. Scr., 2023, ISSN: 1402-4896.
Robust and facile detection of formaldehyde through transition metals doped olympicene sensors: a step forward DFT investigation Journal Article
In: RSC Adv., vol. 13, no. 42, pp. 29231–29241, 2023, ISSN: 2046-2069.
Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation Journal Article
In: Molecules, vol. 28, no. 10, 2023, ISSN: 1420-3049.
Reversible H2 Storage Capacity of Ni Functionalized Carbyne (C10) Complex Journal Article
In: J Inorg Organomet Polym, vol. 33, no. 2, pp. 515–528, 2023, ISSN: 1574-1451.
DFT study about capturing of toxic sulfur gases over cyclic tetrapyrrole Journal Article
In: Computational and Theoretical Chemistry, vol. 1219, 2023, ISSN: 2210-271X.
2022
Adsorption of Industrial Gases (CH4, CO2, and CO) on Olympicene: A DFT and CCSD(T) Investigation Journal Article
In: ACS Omega, vol. 7, no. 22, pp. 18852–18860, 2022, ISSN: 2470-1343.
Olympicene as a high-performance sensor for lung irritants: A dispersion corrected DFT insight Journal Article
In: Materials Science in Semiconductor Processing, vol. 144, 2022, ISSN: 1369-8001.
Inclusive DFT insight into sensing mechanism of cyclotetrapyrole towards lung irritants Journal Article
In: J Mol Model, vol. 28, no. 5, 2022, ISSN: 0948-5023.
2021
C10F as a potential anode material for alkali-ion batteries; a quantum chemical approach Journal Article
In: Computational and Theoretical Chemistry, vol. 1206, 2021, ISSN: 2210-271X.
Demonstrating the Potential of Alkali Metal-Doped Cyclic C6O6Li6 Organometallics as Electrides and High-Performance NLO Materials Journal Article
In: ACS Omega, vol. 6, no. 44, pp. 29852–29861, 2021, ISSN: 2470-1343.
Adsorption mechanism of p- aminophenol over silver-graphene composite: A first principles study Journal Article
In: Journal of Molecular Liquids, vol. 341, 2021, ISSN: 0167-7322.
High performance SACs for HER process using late first-row transition metals anchored on graphyne support: A DFT insight Journal Article
In: International Journal of Hydrogen Energy, vol. 46, no. 76, pp. 37814–37823, 2021, ISSN: 0360-3199.
Silver cluster decorated graphene nanoflakes for selective and accurate detection of nitroaniline isomers; DFT calculations Journal Article
In: Materials Science in Semiconductor Processing, vol. 134, 2021, ISSN: 1369-8001.
Quantum chemical study on sensing of NH3, NF3, NCl3 and NBr3 by using cyclic tetrapyrrole Journal Article
In: Computational and Theoretical Chemistry, vol. 1199, 2021, ISSN: 2210-271X.
Nonlinear optical response of first-row transition metal doped Al12P12 nanoclusters; a first-principles study Journal Article
In: Journal of Physics and Chemistry of Solids, vol. 151, 2021, ISSN: 0022-3697.
Synthesis, single crystal X-ray, spectroscopic and computational (DFT) studies 2,1-benzothiazine based hydrazone derivatives Journal Article
In: Journal of Molecular Structure, vol. 1230, 2021, ISSN: 0022-2860.
In: Optics & Laser Technology, vol. 134, 2021, ISSN: 0030-3992.
Remarkable static and dynamic NLO response of alkali and superalkali doped macrocyclic [hexa-]thiophene complexes; a DFT approach Journal Article
In: RSC Adv., vol. 11, no. 7, pp. 4118–4128, 2021, ISSN: 2046-2069.
Theoretical investigation of halides encapsulated Na@B40 nanocages for potential applications as anodes for sodium ion batteries Journal Article
In: Materials Science in Semiconductor Processing, vol. 121, 2021, ISSN: 1369-8001.
2020
Superhalogen doping: a new and effective approach to design materials with excellent static and dynamic NLO responses Journal Article
In: New J. Chem., vol. 44, no. 38, pp. 16358–16369, 2020, ISSN: 1369-9261.
Remarkable second and third order nonlinear optical properties of organometallic C6Li6–M3O electrides Journal Article
In: New J. Chem., vol. 44, no. 23, pp. 9822–9829, 2020, ISSN: 1369-9261.
Cyclic versus straight chain oligofuran as sensor: A detailed DFT study Journal Article
In: Journal of Molecular Graphics and Modelling, vol. 97, 2020, ISSN: 1093-3263.
Alkaline earth metal decorated phosphide nanoclusters for potential applications as high performance NLO materials; A first principle study Journal Article
In: Physica E: Low-dimensional Systems and Nanostructures, vol. 118, 2020, ISSN: 1386-9477.
In: Optik, vol. 207, 2020, ISSN: 0030-4026.
Design of novel superalkali doped silicon carbide nanocages with giant nonlinear optical response Journal Article
In: Optics & Laser Technology, vol. 122, 2020, ISSN: 0030-3992.
2019
In: Applied Surface Science, vol. 483, pp. 1118–1128, 2019, ISSN: 0169-4332.
Theoretical study on a boron phosphide nanocage doped with superalkalis: novel electrides having significant nonlinear optical response Journal Article
In: New J. Chem., vol. 43, no. 15, pp. 5727–5736, 2019, ISSN: 1369-9261.