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Issue Date	Title	Author(s)
2018	Crystal-defect-induced facet-dependent electrocatalytic activity of 3D gold nanoflowers for the selective nanomolar detection of ascorbic acid	Pathak, Biswarup; Rawat, Kuber Singh
2019	Hexagonal CuCl Monolayer for Water Splitting: A DFT Study	Garg, Priyanka; Rawat, Kuber Singh; Bhattacharyya, Gargee; Kumar, Sourabh; Pathak, Biswarup
2016	Transition-metal embedded carbon nitride monolayers: High-temperature ferromagnetism and half-metallicity	Kumar, Sourabh; Rawat, Kuber Singh; Pathak, Biswarup
2019	A computational study of electrocatalytic CO2 reduction by Mn(I) complexes: Role of bipyridine substituents	Rawat, Kuber Singh; Mandal, Shyama Charan; Pathak, Biswarup
2017	Thermochemical and electrochemical CO2 reduction on octahedral Cu nanocluster: Role of solvent towards product selectivity	Rawat, Kuber Singh; Pathak, Biswarup
2019	Catalytic upgrading of ethanol to: N -butanol using an aliphatic Mn-PNP complex: Theoretical insights into reaction mechanisms and product selectivity	Rawat, Kuber Singh; Mandal, Shyama Charan; Bhauriyal, Preeti; Garg, Priyanka; Pathak, Biswarup
2019	Hexagonal Cu(111) Monolayers for Selective CO2 Hydrogenation to CH3OH: Insights from Density Functional Theory	Mandal, Shyama Charan; Rawat, Kuber Singh; Garg, Priyanka; Pathak, Biswarup
2018	The significance of acid-base properties in the key ligand for CO 2 hydrogenation: role of amido ligand	Rawat, Kuber Singh; Pathak, Biswarup
2018	First-Principles Study of Magnesium Peroxide Nucleation for Mg-Air Battery	Bhauriyal, Preeti; Rawat, Kuber Singh; Bhattacharyya, Gargee; Garg, Priyanka; Pathak, Biswarup
2017	Aliphatic Mn-PNP complexes for the CO2 hydrogenation reaction: A base free mechanism	Rawat, Kuber Singh; Pathak, Biswarup