2025

35. Dehydrogenative Coupling for Synthesis of Quinazolin-4(3H)-ones via Tandem Reaction using Ruthenium(II)-Phenyl-Azo-Naphthaldoxime: An Experimental and Theoretical Investigation, Supriyo Halder, Srijita Naskar, Debashis Jana, Gopal Kanrar, Shyama Charan Mandal, Subhadip Roy, Nishchal Bharadwaj, Kausikisankar Pramanik, Chemistry - An Asian Journal, 2025, 20, e202401278 (Impact factor – 3.5). Link

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2024

34. Metal Independent Correlations for Site-specific Binding Energies of Relevant Catalytic Intermediates, Shyama Charan Mandal, Frank Abild-Pedersen, JACS Au 2024, 4, 12, 4790–4798 (Impact factor – 8.6). Link

ACS Editor’s choice on December 5th, 2024

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33. Unveiling the Stability of Encapsulated Pt Catalysts Using Nanocrystals and Atomic Layer Deposition, Gennaro Liccardo, Melissa C. Cendejas, Shyama Charan Mandal, Michael L. Stone, Stephen Porter, Bang T. Nhan, Abinash Kumar, Jacob Smith, Philipp N. Plessow, Lynette Cegelski, Jorge Osio-Norgaard, Frank Abild-Pedersen, Miaofang Chi, Abhaya K. Datye, Stacey F. Bent, Matteo Cargnello, Journal of the American Chemical Society, 2024, 146, 23909–23922 (Impact factor – 14.5). Link

News in Science (In Other Journals: https://www.science.org/doi/10.1126/science.ads8452).

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32. Sintering Mechanism of Pt/Al2O3 in Complex Emission Gases Elucidated via In Situ Environmental STEM, Jacob Smith, Gennaro Liccardo, Melissa C Cendejas, Michael Stone, Shyama Charan Mandal, Frank Abild-Pedersen, Matteo Cargnello, Miaofang Chi, ACS Materials Letter, 2024, 6, 3301–3311 (Impact factor – 9.9). Link

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31. Machine learning-based screening of Mn-PNP catalysts for the CO2 reduction reaction using a region-wise ligand-encoded feature matrix, Amitabha Das, Diptendu Roy, Shyama Charan Mandal, Biswarup Pathak, Energy Advances, 2024, 3, 854–860 (Impact factor – 3.2). Link

This article is part of the themed collections: Research advancing UN SDG 7: Affordable and clean energy and Research advancing UN SDG 13: Climate Action

 

30. Unravelling CO2 Reduction Reaction Intermediates on High Entropy Alloy Catalysts: An Interpretable Machine Learning Approach to Establish Scaling Relations, Diptendu Roy, Shyama Charan Mandal, Amitabha Das, Biswarup Pathak, Chemistry–A European Journal, 2024, 30, e202302679 (Impact factor – 3.9). Link

 

2023

29. Classification of Adsorbed Hydrocarbons Based on Bonding Configurations of the Adsorbates and Surface Site Stabilities, Shyama Charan Mandal, Frank Abild-Pedersen, ACS Catalysis, 2023, 13, 13663–13671 (Impact factor – 11.3). Link

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28. Organic additive for the selective C2-product formation on Cu (100): a density functional theory mechanistic study, Amitabha Das, Shyama Charan Mandal, Biswarup Pathak, Catalysis Science & Technology, 2023, 13, 5365–5373 (Impact factor – 4.4). Link

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27. Subsurface Li Monolayer on Cu(111) Surfaces for Upgrading Ethanol to n-Butanol: A Computational Study, Mohan Tiwari, Shyama Charan Mandal, Amitabha Das, Biswarup Pathak, ACS Applied Nano Materials, 2023, 6, 7156–7165 (Impact factor – 5.3). Link

Selected as a front cover

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26. Energy level alignments between organic and inorganic layers in 2D layered perovskites: conjugation vs. substituent, Eti Mahal, Shyama Charan Mandal, Diptendu Roy, Biswarup Pathak, Nanoscale, 2023, 15, 7962–7970 (Impact factor – 5.8). Link

This article is part of the themed collection: Celebrating International Women’s day 2024: Women in Nanoscience

 

2022

25. Ga and Zn Atom-Doped CuAl2O4(111) Surface-Catalyzed CO2 Conversion to Dimethyl Ether: Importance of Acidic Sites, Amitabha Das, Shyama Charan Mandal, Sandeep Das, Biswarup Pathak, The Journal of Physical Chemistry C, 2022, 126, 21628–21637 (Impact factor – 3.3). Link

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24. Developments of the heterogeneous and homogeneous CO2 hydrogenation to value-added C2+-based hydrocarbons and oxygenated products, Shyama Charan Mandal, Amitabha Das, Diptendu Roy, Sandeep Das, Akhil S. Nair, Biswarup Pathak, Coordination Chemistry Reviews, 2022, 471, 214737 (Impact factor – 20.3). Link

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23. Rational Designing of Bimetallic/Trimetallic Hydrogen Evolution Reaction Catalysts Using Supervised Machine Learning, Neeraj Kumar Pandit, Diptendu Roy, Shyama Charan Mandal, Biswarup Pathak, The Journal of Physical Chemistry Letters, 2022, 13, 7583–7593 (Impact factor – 4.9). Link

Selected as a front cover

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22. Machine Learning Assisted Exploration of High Entropy Alloy-Based Catalysts for Selective CO2 Reduction to Methanol, Diptendu Roy, Shyama Charan Mandal, Biswarup Pathak, The Journal of Physical Chemistry Letters, 2022, 13, 5991–6002 (Impact factor – 4.9). Link

Selected as a front cover

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21. Band Edge Engineering of 2D Perovskite Structures through Spacer Cation Engineering for Solar Cell Applications, Eti Mahal, Shyama Charan Mandal, Biswarup Pathak, The Journal of Physical Chemistry C, 2022, 126, 9937–9947 (Impact factor – 3.3). Link

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20. Mechanistic exploration of CO2 conversion to dimethoxymethane (DMM) using transition metal (Co, Ru) catalysts: an energy span model, Amitabha Das, Shyama Charan Mandal, Biswarup Pathak, Physical Chemistry Chemical Physics, 2022, 24, 8387–8397 (Impact factor – 2.9). Link

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19. Understanding the role of spacer cation in 2D layered halide perovskites to achieve stable perovskite solar cells, Eti Mahal, Shyama Charan Mandal, Biswarup Pathak, Materials Advances, 2022, 3, 2464–2474 (Impact factor – 5.2). Link

This article is part of the themed collection: Celebrating Materials Science in India

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18. Discriminative Detection of Aliphatic, Electron-Rich and Electron-Deficient Aromatic Volatile Organic Contaminants Using Conjugated Polymeric Fluorescent Nanoaggregates with Aggregation Induced Emission Characteristics, Abhiram Panigrahi, Shyama Charan Mandal, Biswarup Pathak, Tridib K Sarma, Macromolecular Chemistry and Physics, 2022, 223, 2100391 (Impact factor – 2.5). Link

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17. Computational Screening of First-Row Transition-Metal Based Alloy Catalysts─Ligand Induced N2 Reduction Reaction Selectivity, Arnendu Das, Shyama Charan Mandal, Akhil S. Nair, Biswarup Pathak, ACS Physical Chemistry Au, 2022, 2, 125–135 (Impact factor – 3.7). Link

Selected as a front cover

            

 

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2021

16. Machine Learning-Driven High-Throughput Screening of Alloy-Based Catalysts for Selective CO2 Hydrogenation to Methanol, Diptendu Roy, Shyama Charan Mandal, Biswarup Pathak, ACS Applied Materials & Interfaces, 2021, 13, 56151–56163 (Impact factor – 8.5). Link

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15. Density Functional Theory Calculations on Electrocatalytic CO2 Hydrogenation to C2-Based Products over Cu(100) Nanocubes, Shyama Charan Mandal, Biswarup Pathak, ACS Applied Nano Materials, 2021, 4, 11907–11919 (Impact factor – 5.3). Link

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14. Current Density Calculations of an Octahedral Fe Nanocluster for Selective Electrocatalytic for Nitrogen Reduction, Arunendu Das, Akhil S Nair, Shyama Charan Mandal, Biswarup Pathak, ACS Applied Nano Materials, 2021, 4, 7758–7770 (Impact factor – 5.3). Link

Selected as a front cover

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13. Identifying the preferential pathways of CO2 capture and hydrogenation to methanol over an Mn (i)–PNP catalyst: a computational study, Shyama Charan Mandal, Biswarup Pathak, Dalton Transactions, 2021, 50, 9598–9609 (Impact factor – 3.5). Link

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12. 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, Amitabha Das, Shyama Charan Mandal, Biswarup Pathak, Catalysis Science & Technology, 2021, 11, 1375–1385 (Impact factor – 4.4). Link

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11. Computational insights into electrocatalytic CO2 reduction facilitated by Mn (I) half sandwich-based catalysts: Role of substitution and solvent, Shyama Charan Mandal, Biswarup Pathak, Electrochimica Acta, 2021, 366, 137463 (Impact factor – 5.5). Link

 

2020

10. Computational insights into selective CO2 hydrogenation to CH3OH catalysed by ZnO based nanocages, Shyama Charan Mandal, Biswarup Pathak, Mater. Adv., 2020, 1, 2300–2309 (Impact factor – 5.2). Link

 

2019

9. Chemical Degradation of Mercury Alkyls Mediated by Copper Selenide Nanosheets, Ashish Chalana, Ramesh Karri, Shyama Charan Mandal, Biswarup Pathak, Gouriprasanna Roy, Chemistry - An Asian Journal, 2019, 14, 4582–4587 (Impact factor – 3.5). Link

Special Issue:20th Anniversary of the CRSI

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8. Hexagonal Cu(111) Monolayers for Selective CO2 Hydrogenation to CH3OH: Insights from Density Functional Theory, Shyama Charan Mandal, Kuber Singh Rawat, Priyanka Garg, Biswaruo Pathak, ACS Applied Nano Materials, 2019, 2, 7686–7695 (Impact factor – 5.3). Link

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7. Ruthenium‐Catalyzed C‐H Bond Activation/Arylation Accelerated by Biomass‐Derived Ligands, Chinky Binnani, Shyama Charan Mandal, Biswarup Pathak, Sanjay K Singh, European Journal of Inorganic Chemistry, 2019, 2019, 2844–2852 (Impact factor – 2.2). Link

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6. A computational study of electrocatalytic CO2 reduction by Mn (I) complexes: role of bipyridine substituents, Kuber Singh Rawat, Shyama Charan Mandal, Biswarup Pathak, Electrochimica Acta, 2019, 297, 606–612 (Impact factor – 5.5). Link

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5. Guest-Induced Ultrasensitive Detection of Multiple Toxic Organics and Fe3+ Ions in a Strategically Designed and Regenerative Smart Fluorescent Metal–Organic Framework, Ranadip Goswami, Shyama Charan Mandal, Biswarup Pathak, Subhadip Neogi, ACS Applied Materials & Interfaces, 2019, 11, 9042–9053 (Impact factor – 8.5). Link

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4. 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, Ranadip Goswami, Shyama Charan Mandal, Nilanjan Seal, Biswarup Pathak, Subhadip Neogi, Journal of Materials Chemistry A, 2019, 7, 19471–19484 (Impact factor – 10.7). Link

This article is part of the themed collection: 2019 Journal of Materials Chemistry A HOT Papers

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3. Catalytic upgrading of ethanol to n-butanol using an aliphatic Mn–PNP complex: theoretical insights into reaction mechanisms and product selectivity, Kuber Singh Rawat, Shyama Charan Mandal, Preeti Bhauriyal, Priyanka Garg, Biswarup Pathak, Catalysis Science & Technology, 2019, 9, 2794–2805 (Impact factor – 4.4). Link

This article is part of the themed collection: 2019 Catalysis Science & Technology HOT Articles

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2. Theoretical insights into CO 2 hydrogenation to methanol by a Mn–PNP complex, Shyama Charan Mandal, Kuber Singh Rawat, Surajit Nandi, Biswarup Pathak, Catalysis Science & Technology, 2019, 9, 1867–1878 (Impact factor – 4.4). Link

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1. A computational study on ligand assisted vs. ligand participation mechanisms for CO2 hydrogenation: importance of bifunctional ligand based catalysts, Shyama Charan Mandal, Kuber Singh Rawat, Biswarup Pathak, Physical Chemistry Chemical Physics, 2019, 21, 3932–3941 (Impact factor – 2.9). Link