Publications

2024

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31. Amitabha Das, Diptendu Roy, Shyama Charan Mandal, Biswarup Pathak, Machine Learning-based Screening of Mn-PNP Catalysts for CO2 Reduction Reaction Using Region-wise Ligand-encoded Feature Matrix, Energy Advances, 2024, (Just Accepted).

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30. Diptendu Roy, Shyama Charan Mandal, Amitabha Das, Biswarup Pathak, Unraveling CO2 Reduction Reaction Intermediates on High Entropy Alloy Catalysts: An Interpretable Machine Learning Approach to Establish Scaling Relations, Chemistry A European Journal, 2024, 30, e202302679.

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2023

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29. Shyama Charan Mandal, Frank Abild-Pedersen, Classification of Adsorbed Hydrocarbons Based on Bonding Configurations of the Adsorbates and Surface Site Stabilities, ACS Catalysis, 2023 13, 13663–13671.

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28. Amitabha Das, Shyama Charan Mandal, Biswarup Pathak, Organic Additive for the Selective C2-Product Formation on Cu(100): A Density Functional Theory Mechanistic Study, Catalysis Science & Technology, 2023 13, 5365-5373.

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27. Eti Mahal, Shyama Charan Mandal, Diptendu Roy, Biswarup Pathak, Energy Level Alignments between Organic and Inorganic Layers in 2D Layered Perovskites: Conjugation vs Substituent, Nanoscale, 2023, 15, 7962-7970.

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26. Mohan Tiwari, Shyama Charan Mandal, Amitabha Das, Biswarup Pathak, Subsurface Li Monolayer on Cu(111) Surfaces for Upgrading Ethanol to n-Butanol: A Computational Study, ACS Appl. Nano Mater., 2023, 6, 7156-7165.

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2022

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25. Amitabha Das, Shyama Charan Mandal, Sandeep Das, Biswarup Pathak, Ga and Zn Atom-Doped CuAl2O4(111) Surface-Catalyzed CO2 Conversion to Dimethyl Ether: Importance of Acidic Sites, J. Phys. Chem. C, 2022, 126, 51, 21628–21637.

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24. Shyama Charan Mandal, Amitabha Das, Diptendu Roy, Sandeep Das, Akhil S. Nair, Biswarup Pathak, Developments of the heterogeneous and homogeneous CO2 hydrogenation to value-added C2+-based hydrocarbons and oxygenated products, Coord. Chem. Rev., 2022, 471, 214737.

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23. Neeraj Kumar Pandit, Diptendu Roy, Shyama Charan Mandal, Biswarup Pathak, Rational Designing of Bimetallic/Trimetallic Hydrogen Evolution Reaction Catalysts Using Supervised Machine Learning, J. Phys. Chem. Lett., 2022, 13, 32, 7583–7593.

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22. Diptendu Roy, Shyama Charan Mandal, Biswarup Pathak, Machine Learning Assisted Exploration of High Entropy Alloy-Based Catalysts for Selective CO2 Reduction to Methanol, J. Phys. Chem. Lett., 2022, 13, 25, 5991–6002.

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21. Eti Mahal, Shyama Charan Mandal, Biswarup Pathak, Band Edge Engineering of 2D Perovskite Structures through Spacer Cation Engineering for Solar Cell Applications, J. Phys. Chem. C, 2022, 126, 23, 9937–9947.

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20. Amitabha Das, Shyama Charan Mandal, Biswarup Pathak, Mechanistic exploration of CO2 conversion to dimethoxymethane (DMM) using transition metal (Co, Ru) catalysts: an energy span model, Phys. Chem. Chem. Phys., 2022, 24, 8387-8397.

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19. Eti Mahal, Shyama Charan Mandal, Biswarup Pathak, Understanding the role of spacer cation in 2D layered halide perovskites to achieve stable perovskite solar cells, Mater. Adv., 2022, 3, 2464-2474.

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18. Abhiram Panigrahi, Shyama Charan Mandal, Biswarup Pathak, Tridip Kumar Sarma, Discriminative Detection of Aliphatic, Electron-Rich and Electron-Deficient Aromatic Volatile Organic Contaminants Using Conjugated Polymeric Fluorescent Nanoaggregates with Aggregation Induced Emission Characteristics, Macromol. Chem. Phys., 2022, 223, 2100391.

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2021

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17. Arunendu Das, Shyama Charan Mandal, Awhile S. Nair, Biswarup Pathak, Computational Screening of First-Row Transition-Metal Based Alloy Catalysts─Ligand Induced N2 Reduction Reaction Selectivity, ACS Phys. Chem Au, 2022, 2, 2, 125–135.

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16. Diptendu Roy, Shyama Charan Mandal, Biswarup Pathak, Machine Learning-Driven High-Throughput Screening of Alloy-Based Catalysts for Selective CO2 Hydrogenation to Methanol, ACS Appl. Mater. Interfaces, 2021, 13, 47, 56151–56163.

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15. Shyama Charan Mandal, Biswarup Pathak, Density Functional Theory Calculations on Electrocatalytic CO2Hydrogenation to C2-Based Products over Cu(100) Nanocubes, ACS Appl. Nano Mater., 2021, 4, 11, 11907–11919.

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14. Arunendu Das, Awhile S. Nair, Shyama Charan Mandal, Biswarup Pathak, Current Density Calculations of an Octahedral Fe Nanocluster for Selective Electrocatalytic for Nitrogen Reduction, ACS Appl. Nano Mater., 2021, 4, 8, 7758–7770.

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13. Shyama Charan Mandal, Biswarup Pathak, Identifying the preferential pathways of CO2 capture and hydrogenation to methanol over an Mn(i)–PNP catalyst: a computational study, Dalton Trans., 2021, 50, 9598-9609.

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12. Amitabha Das, Shyama Charan Mandal, Biswarup Pathak, Unraveling the catalytically preferential pathway between the direct and indirect hydrogenation of CO2 to CH3OH using N-heterocyclic carbene-based Mn(i) catalysts: a theoretical approach, Catal. Sci. Technol., 2021, 11, 1375-1385.

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11. Shyama Charan Mandal, Biswarup Pathak, Computational insights into electrocatalytic CO2 reduction facilitated by Mn(I) half sandwich-based catalysts: Role of substitution and solvent, Electrochim. Acta,, 2021, 366, 137463.

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2020

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10. Shyama Charan Mandal, Biswarup Pathak, Computational insights into selective CO2 hydrogenation to CH3OH catalysed by ZnO based nanocages, Mater. Adv., 2020, 1, 2300-2309.

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2019
 

9. Ashish Chalana, Ramesh Karri, Shyama Charan Mandal, Biswarup Pathak, Gouriprasanna Roy, Chemical Degradation of Mercury Alkyls Mediated by Copper Selenide Nanosheets, Chem. Asian J., 2019, 14, 4582-4587.

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8. Shyama Charan Mandal, Kuber Singh Rawat, Priyanka Garg, Biswarup Pathak, Hexagonal Cu(111) Monolayers for Selective CO2 Hydrogenation to CH3OH: Insights from Density Functional Theory, ACS Appl. Nano Mater., 2019, 2, 12, 7686–7695.

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7. Chinky Binnani, Shyama Charan Mandal, Biswarup Pathak, Sanjay Kumar Singh, Ruthenium-Catalyzed C-H Bond Activation/Arylation Accelerated by Biomass-Derived Ligands, Eur. J. Inorg. Chem., 2019, 2019, 2844-2852.

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6. Kuber Singh Rawat, Shyama Charan Mandal, Biswarup Pathak, A computational study of electrocatalytic CO2 reduction by Mn(I) complexes: Role of bipyridine substituents, Electrochim. Acta, 297, 2019, 606-612.

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5. Ranadip Goswami, Shyama Charan Mandal, Biswarup Pathak, Subhodip Neogi, Guest-Induced Ultrasensitive Detection of Multiple Toxic Organics and Fe3+ Ions in a Strategically Designed and Regenerative Smart Fluorescent Metal–Organic Framework, ACS Appl. Mater. Interfaces, 2019, 11, 9, 9042–9053.

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4. Ranadip Goswami, Shyama Charan Mandal, Nelanjan Seal, Biswarup Pathak, Subhodip Neogi, Antibiotic-triggered reversible luminescence switching in amine-grafted mixed-linker MOF: exceptional turn-on and ultrafast nanomolar detection of sulfadiazine and adenosine monophosphate with molecular keypad lock functionality, J. Mater. Chem. A, 2019, 7, 19471-19484.

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3. Kuber Singh Rawat, Shyama Charan Mandal, Preeti Bhauriyal, Priyanka Garg, Biswarup Pathak, Catalytic upgrading of ethanol to n-butanol using an aliphatic Mn–PNP complex: theoretical insights into reaction mechanisms and product selectivity, Catal. Sci. Technol., 2019, 9, 2794-2805.

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2. Shyama Charan Mandal, Kuber Singh Rawat, Surajit Nandi, Biswarup Pathak, Theoretical insights into CO2hydrogenation to methanol by a Mn–PNP complex, Catal. Sci. Technol., 2019, 9, 1867-1878.

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1. Shyama Charan Mandal, Kuber Singh Rawat, Biswarup Pathak, A computational study on ligand assisted vs. ligand participation mechanisms for CO2 hydrogenation: importance of bifunctional ligand based catalysts, Phys. Chem. Chem. Phys., 2019, 21, 3932-3941.