2019
1 Sappidi P, Boda A, Ali SK and Singh JK, "Adsorption of gadolinium (Gd3+) ions on the di benzo crown ether (DBCE) and di cyclo hexano crown ether (DCHCE) grafted on the polystyrene surface: Insights from all-atom molecular dynamics simulations and experiments". J. Phys. Chem. C, 123, 12276-12285, (2019)
2 Bhangari RS, Singh AK, Namsani S, Singh JK and Sinha N, "Magnetite-Coated Boron Nitride Nanosheets for the Removal of Arsenic (V) from Water". ACS Appl. Mater. Interfaces 2019, 11, 21, 19017-19028, (2019)
3 Singh AK, Mishra S and Singh JK, "Underwater superoleophobic biomaterials based on waste potato peels for simultaneous separation of oil/water mixtures and dye adsorption". Cellulose, 26, 5497-5511, (2019)
4 Singh AK and Singh JK, "An efficient use of waste PE for hydrophobic surface coating and its application on cotton fibers for oil-water separator". Progress in Organic Coatings 131, 301-310 (2019)
5 Maurya M and Singh JK, "Effect of ionic liquid impregnation in highly water stable MOFs, COFs and carbon-based adsorbents for post-combustion flue gas treatment". Energy & Fuels, 33, 3421-3428, (2019)
6 Mir SH, Yadav VK,and Singh JK, "Boron–Carbon–Nitride Sheet as a Novel Surface for Biological Applications: Insights from Density Functional Theory". ACS Omega, 4, 3732–3738 (2019)
7 Yadav VK, Mir SH and Singh JK, "Density functional theory study of aspirin adsorption on BCN sheets and their hydrogen evolution reaction activity: a comparative study with graphene and hexagonal boron nitride". ChemPhysChem 20, 687-694, (2019)
8 Katiyar P and Singh JK, "Evaporation induced self-assembly of different shapes and sizes of nanoparticles: A molecular dynamics study". J. Chem. Phys. 150, 044708, (2019)
9 Ghosh S and Singh JK, "Hydrogen Adsorption in Pyridine Bridged Porphyrin-Covalent Organic Framework". Int. J. of Hydrog. Energy 44, 1782-1796, (2019)
2018
1 Sappidi P, Mir SH and Singh JK, "Effect of Polystyrene Length for the Extraction of Gd3+ and UO22+ ions Using Dicyclohexano Crown Ether (DCH18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study". J. Mol. Liq. 271, 166-174, (2018)
2 Metya AK and Singh JK, "Ice Nucleation on a Graphite Surface in Presence of Nanoparticles". J. Phys. Chem. C. 122, 19056-19066, (2018)
3 Maurya M and Singh JK, "Treatment of Flue Gas Using Graphene Sponge: A Simulation Study". J. Phys. Chem. C. 122, 14654-14664, (2018)
4 Katiyar P and Singh JK, "The effect of ionization of silica nanoparticles on the adsorption of nonionic surfactants at oil–water interface: An atomistic molecular dynamic study". Mol. Phy. 116, 2022-2031, (2018)
5 Majumdar S, Maurya M and Singh JK, "Adsorptive separation of CO2 from multicomponent mixtures of flue gas in carbon nanotube arrays : A grand canonical Monte Carlo study". Energy & Fuels, 32, 6090-6097, (2018)
6 Metya AK and Singh JK, "Nucleation of Aqueous Salt Solutions on Solid Surfaces". J. Phys. Chem. C, 122, 8277–8287, (2018)
7 Namsani S and Singh JK, "Enhancement of thermal energy transport across the gold-graphene interface using nanoscale defects: A molecular dynamics study". J. Phys. Chem. C, 122, 2113-2121, (2018)
8 Sappidi P, Namsani S, Ali S and Singh JK, Extraction of Gd3+ and UO22+ Ions Using Polystyrene Grafted Dibenzo Crown Ether (DB18C6) with Octanol and Nitrobenzene: A Molecular Dynamics Study. J. Phys. Chem. B, 122,1334-1344 (2018).
2017
1 Singh AK, Ketan K and Singh JK, Simple and green fabrication of recyclable magnetic highly hydrophobic/superoleophilic sorbents derived from waste orange peels for removal of oil and organic solvents from water surface. J. Environ. Chem. Eng. 5, 5250-5259 (2017).
2 Kommu A, Velachi V, Cordeiro MNS and Singh JK, Removal of Pb(II) Ion Using PAMAM Dendrimer Grafted Graphene and Graphene Oxide Surfaces: A Molecular Dynamics Study. J. Phys. Chem. A 121, 9320 (2017).
3 Namsani S, Auluck S, Bhaskar G and Singh JK, An Interaction Potential to Study the Thermal Structure Evolution of a Thermoelectric Material: β-Cu2Se. J. Comp. Chem., 38, 2161-2170 (2017).
