Profile | Dr. Biswarup Pathak

CO₂ Reduction:

Nanoclusters | Machine Learning | CO₂ Reduction | Batteries | DNA Sequencing

★. Conformal Active Learning Aided Screening of Ligand Protected Cu-Nanoclusters for CO₂ Reduction Reactions, Diptendu Roy, Amitabha Das and and Biswarup Pathak, Journal of Materials Chemistry A, 12, 29022-29032, 2024.

★. Harnessing the Potential of Machine Learning to Optimize the Activity of Cu-Based Dual Atom Catalysts for CO₂ Reduction Reaction, Amitabha Das, Diptendu Roy, Souvik Manna and Biswarup Pathak, ACS Materials Letters, 2024.
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★. Machine Learning-based Screening of Mn-PNP Catalysts for CO₂ Reduction Reaction Using Region-wise Ligand-encoded Feature Matrix, Amitabha Das, Diptendu Roy, Shyama C. Mandal and Biswarup Pathak, Energy Advances, 3, 854-860, 2024.

★. Unraveling CO₂ Reduction Reaction Intermediates on High Entropy Alloy Catalysts: An Interpretable Machine Learning Approach to Establish Scaling Relations, Diptendu Roy, Shyama C. Mandal, Amitabha Das and Biswarup Pathak, Chemistry - A European Journal, 30, 6, e202302679, 2024.

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

★. A Route Map of Machine Learning Approaches in Heterogeneous CO₂ Reduction Reaction, Diptendu Roy, Amitabha Das, Souvik Manna and Biswarup Pathak The Journal of Physical Chemistry C (Perspective | Invited), 127, 2, 871-881, 2023.

★. Ga and Zn Atom Doped CuAl₂O₄(111) Surface Catalysed CO₂ Conversion to Dimethyl Ether (DME): Importance of Acidic Site, Amitabha Das, Shyama C. Mandal, Sandeep das and Biswarup Pathak, The Journal of Physical Chemistry C, 126, 51, 21628-21637, 2022.

★. Developments of the Heterogeneous and Homogeneous CO₂ Hydrogenation to Value-added C₂₊-Based Hydrocarbons and Oxygenated Products, Shyama C. Mandal, Amitabha Das, Diptendu Roy, Sandeep Das, Akhil S. Nair and Biswarup Pathak, Coordination Chemistry Reviews, 417, 214737, 2022.

★. Machine Learning Assisted Exploration of High Entropy Alloy-Based Catalysts for Selective CO₂ Reduction to Methanol, Diptendu Roy, Shyama C. Mandal and Biswarup Pathak, The Journal of Physical Chemistry Letters, 2022.

★. Mechanistic Exploration of CO₂ Conversion to Dimethoxymethane (DMM) Using Transition Metal (Co, Ru) Catalysts: An Energy Span Model, Amitabha Das, Shyama C. Mandal, Biswarup Pathak, Physical Chemistry Chemical Physics, 24, 8387-8397, 2022.

★. Machine Learning Driven High Throughput Screening of Alloy-based Catalysts for Selective CO₂ Hydrogenation to Methanol, Diptendu Roy, Shyama C. Mandal, and Biswarup Pathak, ACS Applied Materials & Interfaces, 13, 47, 56151-56163, 2021.

★. Density Functional Theory Calculations on Electrocatalytic CO₂ Hydrogenation to C₂-Based Products over Cu(100) Nanocube, Shyama C. Mandal, and Biswarup Pathak, ACS Applied Nano Materials, 4, 11, 11907-11919, 2021.

★. Identifying the preferential pathways of CO₂ capture and hydrogenation to methanol over Mn(I)-PNP catalyst: A computational study, Shyama Charan Mandal and Biswarup Pathak, Dalton Transactions, 50, 9598-9609, 2021.

★. 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 , 366, 137463, 2021.

★. Unraveling the Catalytically Preferential Pathway between Direct and Indirect Hydrogenation of CO2 to CH3OH using N-heterocyclic Carbene-based Mn(I) Catalysts: A Theoretical Approach, Amitabha Das, Shyama C. Mandal, Biswarup Pathak, Catalysis Science & Technology, 11, 1375-1385, 2021.

★. Computational Insights into Selective CO2 Hydrogenation to CH3OH Catalysed by ZnO Based Nanocages, Shyama C. Mandal, Biswarup Pathak, Materials Advances, 1, 2300-2309, 2020.

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

★. Theoretical Insights into CO2 Hydrogenation to Methanol by Mn-PNP Complex, Shyama C. Mandal, Kuber S. Rawat, Surajit Nandi, Biswarup Pathak, Catalysis Science and Technology, 9, 1867-1878, 2019.

★. Metal-ligand bifunctional based Mn-catalysts for CO2 hydrogenation reaction, Kuber S. Rawat, Priyanka Garg, Preeti Bhauriyal, Biswarup Pathak, Molecular Catalysis,468, 109-116, 2019.

★. A Computational Study on Ligand Assisted vs. Ligand Participated Mechanism for CO2 Hydrogenation: Importance of Bifunctional Ligand Based Catalysts, Shyama C. Mandal, Kuber S. Rawat, Biswarup Pathak, Physical Chemistry Chemical Physics, 21, 3932-3941, 2019.

★. 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, 297, 606-612, 2019.

★. The Significance of Acid-Base Properties in the Key Ligand for CO2 hydrogenation: Role of Amido Ligand, Kuber Singh Rawat, Biswarup Pathak, Journal of Chemical Sciences; 130, 65, 2018.

★. Flexible Proton Responsive Ligand-based Mn(I)-Complexes for CO2 Hydrogenation: A DFT Study, Kuber Singh Rawat, Biswarup Pathak, Physical Chemistry Chemical Physics; 20, 12535-12542, 2018.

★. Aliphatic Mn-PNP Complexes for CO2 Hydrogenation Reaction: A Base Free Mechanism, Kuber Singh Rawat, Biswarup Pathak, Catalysis Science & Technology; 7, 3234-3242, (Impact Factor:5.287) 2017.

★. Thermochemical and Electrochemical CO2 Reduction on Octahedral Cu Nanocluster: Role of Solvent towards Product Selectivity, Kuber S. Rawat, Arup Mahata, Biswarup Pathak, Journal of Catalysis; 349, 118-127, (Impact Factor:7.354) 2017.

★. Catalytic Hydrogenation of CO2 by Fe-Complexes Containing Pendant Amines: Role of Water and Base, Kuber Singh Rawat, Arup Mahata, Biswarup Pathak, Journal of Physical Chemistry C; 120, 26652-26662, (Impact Factor: 4.50) 2016.

★. Catalytic Hydrogenation of CO₂ by Manganese Complexes: Role of Pi-Acceptor Ligands, Kuber S. Rawat, Arup Mahata Indrani Choudhuri, Biswarup Pathak, Journal of Physical Chemistry C; 120, 16478-16488, (Impact Factor:4.50) 2016.

★. N-Heterocylic Carbene Based Mn-Electrocatalyst for Two Electron CO2 Reduction Over Proton Reduction, Kuber Singh Rawat, Arup Mahata, Indrani Choudhuri, Biswarup Pathak, Journal of Physical Chemistry C; (Impact Factor:4.50)120, 8821-8831, 2016.