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Issue Date	Title	Author(s)
2021	Accounting for Dispersion Effects in the DFT Framework of Electrocatalysis: A Hybrid Solvation Model-Based Case Study of the Oxygen Reduction Reaction	Nair, Akhil S.; Pathak, Biswarup
2019	Computational Screening for ORR Activity of 3d Transition Metal Based M@Pt Core-Shell Clusters	Nair, Akhil S.; Pathak, Biswarup
2019	Computational Screening of Electrocatalytic Activity of Transition Metal-Doped CdS Nanotubes for Water Splitting	Garg, Priyanka; Nair, Akhil S.; Rawat, Kuber Singh; Pathak, Biswarup
2021	Computational strategies to address the catalytic activity of nanoclusters	Nair, Akhil S.; Pathak, Biswarup
2021	Current Density Calculations of an Octahedral Fe Nanocluster for Selective Electrocatalytic for Nitrogen Reduction	Das, Arunendu; Nair, Akhil S.; Mandal, Shyama Charan; Pathak, Biswarup
2020	Defects Engineering on Ceria and C-C Coupling Reactions Using [Au11(PPh3)7I3] Nanocluster: A Combined Experimental and Theoretical Study	Nair, Akhil S.; Pathak, Biswarup
2022-03-16	Developing computational strategies for platinum nanocatalyst based fuel cell applications	Pathak, Biswarup; Nair, Akhil S.
2021	Dimensional-Dependent Effects in Platinum Core-Shell-Based Catalysts for Fuel Cell Applications	Bharadwaj, Nishchal Rajiv; Nair, Akhil S.; Pathak, Biswarup
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
2020	First principles investigation on the applicability of ruthenium as a potential ORR catalyst	Nair, Akhil S.; Pathak, Biswarup
2021	Gold Deassembly: From Au44(SPh-tBu)28to Au36(SPh-tBu)24Nanocluster through Dynamic Surface Structure Reconstruction	Nair, Akhil S.; Pathak, Biswarup
2019	Identification of Intermediate Au22(SR)4(SR′)14 Cluster on Ligand-Induced Transformation of Au25(SR)18 Nanocluster	Nair, Akhil S.; Pathak, Biswarup
2018	Multilayered Platinum Nanotube for Oxygen Reduction in a Fuel Cell Cathode: Origin of Activity and Product Selectivity	Nair, Akhil S.; Pathak, Biswarup
2019	Recent advancements in Pt-nanostructure-based electrocatalysts for the oxygen reduction reaction	Nair, Akhil S.; Pathak, Biswarup
2022	Relativistic Effects in Platinum Nanocluster Catalysis: A Statistical Ensemble-Based Analysis	Nair, Akhil S.; Pathak, Biswarup
2021	Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization study	Nair, Akhil S.; Pathak, Biswarup
2022	Role of Fluxionality and Metastable Isomers in the ORR Activity: A Case Study	Sharma, Rahul; Nair, Akhil S.; Bharadwaj, Nishchal Rajiv; Roy, Diptendu Sinha; Pathak, Biswarup
2021	Role of Ligand on Photophysical Properties of Nanoclusters with fcc Kernel: A Case Study of Ag14(SC6H4X)12(PPh3)8 (X = F, Cl, Br)	Nair, Akhil S.; Pathak, Biswarup
2023	Single Cu Atom Doping on Au11 Nanocluster: Its Implication toward Selectivity in C-C Coupling Reaction	Das, Amit; Nair, Akhil S.; Pathak, Biswarup
2020	Size Evolution Dynamics of Gold Nanoclusters at an Atom-Precision Level: Ligand Exchange, Growth Mechanism, Electrochemical, and Photophysical Properties	Nair, Akhil S.; Pathak, Biswarup

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