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Issue Date	Title	Author(s)
2020	Elucidating Mechanistic Origin of the Catalytic Activity of the Fe(111) Surface and Nanoclusters toward the Electrochemical Nitrogen Reduction Reaction	Das, Arunendu; Nair, Akhil S.; Pathak, Biswarup
2022	Identification of novel efflux pump inhibitors for Neisseria gonorrhoeae via multiple ligand-based pharmacophores, e-pharmacophore, molecular docking, density functional theory, and molecular dynamics approaches	Jain, Neha; Sk, Md Fulbabu; Kar, Parimal; Kumar, Amit
2020	Mechanistic Insight for Targeting Biomolecules by Ruthenium(II) NSAID Complexes	Sonkar, Chanchal; Malviya, Novina; Ranjan, Rishi; Pakhira, Srimanta; Mukhopadhyay, Suman
2022	Unveiling the role of 2D monolayer Mn-doped MoS2material: toward an efficient electrocatalyst for H2evolution reaction	Ekka, Joy; Upadhyay, Shrish Nath; Pakhira, Srimanta
2017	Thermochemical and electrochemical CO2 reduction on octahedral Cu nanocluster: Role of solvent towards product selectivity	Rawat, Kuber Singh; Pathak, Biswarup
2021	Identifying the preferential pathways of CO2capture and hydrogenation to methanol over an Mn(i)-PNP catalyst: a computational study	Mandal, Shyama Charan; Pathak, Biswarup
2021	Mechanism of electrochemical oxygen reduction reaction at two-dimensional Pt-doped MoSe2material: an efficient electrocatalyst	Upadhyay, Shrish Nath; Pakhira, Srimanta
2022	Ga and Zn Atom-Doped CuAl2O4(111) Surface-Catalyzed CO2 Conversion to Dimethyl Ether: Importance of Acidic Sites	Das, Amit; Mandal, Shyama Charan; Das, Sandeep; Pathak, Biswarup
2022	Elucidating the oxygen reduction reaction mechanism on the surfaces of 2D monolayer CsPbBr3 perovskite	Upadhyay, Shrish Nath; Verma, Bunty Sardar; Singh, Ashok Kumar; Kumar, Vikash Anil; Pakhira, Srimanta
2018	The significance of acid-base properties in the key ligand for CO 2 hydrogenation: role of amido ligand	Rawat, Kuber Singh; Pathak, Biswarup