Profile | Dr. Biswarup Pathak

Full List of Publications(Total: 280+, H-index:46 | Citation: 7000+):
Google Scholar

Selected Publications:

Nanoclusters:Catalysis | Machine Learning | CO2 Reduction | Batteries | Organic Electronics:DNA Sequencing

★. Machine Learning-Assisted Screening of Nanocluster Electrocatalysts: Mapping and Reshaping the Activity Volcano for ORR, Rahul K. Sharma, Milan K. Jena, Harpriya Minhas and Biswarup Pathak, ACS Applied Materials & Interfaces, 2024.

★. Machine Learning-Enhanced Screening of Single-Atom Alloy Clusters for Nitrogen Reduction Reaction, Arunendu Das,^$ Diptendu Roy,^$ Amitabha Das^$ and Biswarup Pathak, ACS Applied Materials & Interfaces, 16, 43, 58648-58656, 2024. [$Authors contributed equally]

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

★. Rattling Induced Bonding Hierarchy in Li-Cu-Ti Chalcotitanates for Enhanced Thermoelectric Efficiency: A Machine Learning Potential Approach, Harpriya Minhas, Sandeep Das, Rahul K. Sharma and Biswarup Pathak, Journal of Materials Chemistry A, 12, 25988-25999, 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.
|Front Cover Page Article

★. Integration of Artificial Intelligence and Quantum Transport Towards Stereoselective Identification of Carbohydrate Isomers, Sneha Mittal, Milan K. Jena and Biswarup Pathak, ACS Central Science, 10, 9, 1689-1702, 2024.
|Front Cover Page Article

★. Designing Salen-based Porous Organic Polymers for Enhanced Electrolytic Water Splitting into Oxygen, H. Pal, A. Karmakar, A. Sadhukhan, K. Koner, S. Karak, R. K. Sharma, M. Ghosh, K. K. Dey, Biswarup Pathak, S. Kundu, and R. Banerjee, Advanced Functional Materials, 2024.

★. Integration of Density Functional Theory and Machine Learning for Electrolyte Optimization in High-Voltage Dual-Ion Battery Design, Poulami Paul, Sandeep Das, Souvik Manna, Surya S. Manna and Biswarup Pathak, ACS Applied Materials & Interfaces, 16, 33, 43591-43601, 2024.

★. Integrated Supervised and Unsupervised Machine Learning Approach to Map the Electrochemical Windows Over 4,500 Solvents for Battery Applications, Souvik Manna, Surya S. Manna and Biswarup Pathak, ACS Applied Materials & Interfaces, 16, 32, 42138-42152, 2024.

★. Machine Learning Empowered Next Generation DNA Sequencing: Perspective and Prospectus, Sneha Mittal, Milan K. Jena and Biswarup Pathak, Chemical Science, 15, 12169-12188, 2024.

★. Machine Learning Assisted Direct RNA Sequencing with Epigenetic RNA Modifications Detection via Quantum Tunneling, Sneha Mittal, Milan K. Jena and Biswarup Pathak, Analytical Chemistry, 96, 28, 11516-11524, 2024.
|Front Cover Page Article

★. Lithiophilic Dibenzamide Linkages to Impart Lithium Storage Capacity in Porous Polybenzamides, S. Karak, H. Singh, A. Biswas, S. Paul, S. Manna, Y. Nishiyama, Biswarup Pathak, A. Banerjee and R. Banerjee Journal of the American Chemical Society, 146, 29, 20183-20192 2024.

★. Precision Basecalling of Single DNA Nucleotide from Overlapped Transmission Readouts with Machine Learning Aided Solid-State Nanogap, Milan K. Jena, Sneha Mittal, Biswarup Pathak, ACS Applied Materials & Interfaces, 16, 23, 29891-29901, 2024.

★. Luminescent Hydride-Free [Cu₇(SC₅H₉)₇(PPh₃)₃] Nanocluster: Facilitating Highly Selective C-C Bond Formation, S. Biswas, A.Pal, M. K. Jena, S. Hossain, J. Sakai, S. Das, B. Sahoo, Biswarup Pathak and Y. Negishi, Journal of the American Chemical Society, 146, 30, 20937-20944, 2024.

★. Unlocking Efficiency of Nonaqueous Li-Air Batteries through Synergistic Effect of Dual Metal Site Catalysts: An Interpretable Machine Learning Approach, Nishchal Bharadwaj, Surya S. Manna, Milan K. Jena, Diptendu Roy, Biswarup Pathak, Journal of Materials Chemistry A, 12, 15115-15126, 2024.

★. Advancement of Next-Generation DNA Sequencing through Ionic Blockade and Transverse Tunneling Current Methods, Rameshwar L. Kumawat, Milan K. Jena, Sneha Mittal, Biswarup Pathak, Small(Review), 2401112, 2024.

★. Machine Learning Driven Ionic Liquids as Electrolytes for the Advancement of High-Voltage Dual-Ion Battery, Surya S. Manna, Biswarup Pathak, Chemistry of Materials, 36, 7, 3191-3204, 2024.

★. Functionality Modulation Towards Thianthrene-based Metal-Free Electrocatalysts for Water Splitting, A. Sadhukhan, A. Karmakar, K. Koner, S. Karak, R. K. Sharma, A. Roy, P. Sen, K. K. Dey, V. Mahalingam, Biswarup Pathak,S. Kundu, R. Banerjee, Advanced Materials, 36, 2310938, 2024.

★. Machine Learning Assisted Screening of MXene with Superior Anchoring Effect in Al-S Batteries, Souvik Manna, Amitabha Das, Sandeep Das and Biswarup Pathak, ACS Materials Letters, 6, 2, 572-582, 2024.
|Front Cover Page Article

★. 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 2023.

★. Unlocking the Potential of Dual Ion Batteries: Identifying Polycyclic Aromatic Hydrocarbon Cathodes and Intercalating Salt Combinations through Machine Learning, Sandeep Das, Souvik Manna and Biswarup Pathak, ACS Applied Materials & Interfaces, 15, 47, 54520-54529 2023.

★. Machine Learning Driven Prediction of Band Alignment Types in 2D Hybrid Perovskites, Eti Mahal, Diptendu Roy, Surya S. Manna and Biswarup Pathak, Journal of Materials Chemistry A, 11, 23547-23555, 2023.

★. Deciphering DNA Nucleotide Sequence and their Rotation Dynamics with Interpretable Machine Learning Integrated C₃N Nanopore, Milan K. Jena, Sneha Mittal, Surya S. Manna and Biswarup Pathak, Nanoscale,15, 18080-18092, 2023.

★. Molecular Dynamics-Machine Learning Approaches for the Accurate Predictions of Electrochemical Windows of Ionic Liquids Electrolytes for Dual-Ion Batteries, Surya S. Manna, Souvik Manna and Biswarup Pathak, Journal of Materials Chemistry A, 11, 21702-21712, 2023.

★. Artificial Intelligence Aided Recognition and Classification of DNA Nucleotides Using MoS₂ Nanochannel, Sneha Mittal, Souvik Manna, Milan K. Jena and Biswarup Pathak, Digital Discovery, 2, 1589-1600, 2023.

★. Artificially Intelligent Nanogap for Rapid DNA Sequencing: A Machine Learning Aided Quantum Tunneling Approach Milan K. Jena, Diptendu Roy, Sneha Mitta and Biswarup Pathak, ACS Materials Letters, 5, 2488-2498, 2023.

★. Importance of Four Phonon Interactions in Lattice Thermal Conductivity and Thermoelectrics: A Case Study, Harpriya Minhas, Sandeep Das and Biswarup Pathak, ACS Applied Energy Materials, 6, 13, 7305-7316, 2023.
|Front Cover Page Article

★. Decoding both DNA and Methylated DNA Using a MXene-Based Nanochannel Device: Supervised Machine Learning Assisted Exploration, Sneha Mittal, Souvik Manna, Milan K. Jena and Biswarup Pathak, ACS Materials Letters, 5, 1570-1580, 2023.

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

★. Development of an Artificially Intelligent Nanopore for High-Throughput DNA Sequencing with a Machine-Learning-Aided Quantum-Tunneling Approach, Milan K. Jena, and Biswarup Pathak, Nano Letters, 23, 7, 2511-2521, 2023.
|Front Cover Page Article

★. Role of Fluxionality and Metastable Isomers in the ORR Activity: A Case Study, Rahul Kumar Sharma, Akhil S. Nair, Nishchal Bharadwaj, Diptendu Roy and Biswarup Pathak, The Journal of Physical Chemistry C, 127, 1, 217-228, 2023.
|Selected in the Special issue of Early-Career and Emerging Researchers in Physical Chemistry

★. Towards Graphene Semi/Hybrid-Nanogap: A New Architecture for Ultrafast DNA Sequencing, Sneha Mittal and Biswarup Pathak, Nanoscale, 15, 757-767, 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.

★. Machine Learning Aided Interpretable Approach for Single Nucleotide based DNA Sequencing using a Model Nanopore, Milan K. Jena, Diptendu Roy and Biswarup Pathak, The Journal of Physical Chemistry Letters, 13, 50, 11818-11830, 2022.
|Front Cover Page Article

★. Machine Learning Prediction of Transmission Function for Protein Sequencing with Graphene Nanoslit, Sneha Mittal, Souvik Manna, and Biswarup Pathak, ACS Applied Materials & Interfaces, 14, 46, 51645-51655, 2022.

★. Role of Additives in Solid Electrolyte Interphase Formation in Al anode Dual-Ion Battery, Sandeep Das, Surya S. Manna and Biswarup Pathak, ACS Applied Energy Materials, 5, 11, 13398-13409, 2022.
|Front Cover Page Article

★. Recent Advancements in Devising Computational Strategies for Dual-ion Batteries, Sandeep Das, Surya S. Manna and Biswarup Pathak, ChemSusChem (Review | Invited), 16, e2022014, 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.

★. Rational Designing of Bimetallic/Trimetallic Hydrogen Evolution Reaction Catalysts using Supervised Machine Learning, Neeraj K. Pandit, Diptendu Roy, Shyama C. Mandal and Biswarup Pathak, The Journal of Physical Chemistry Letters, 13, 32, 7583-7593 2022.
|Front Cover Page Article

★. 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, 13, 25, 5991-6002 2022.
|Front Cover Page Article

★. Pyrrolidinium Based Organic Cation (BMP) Intercalated Organic (Coronene) Anode for High Voltage Dual-Ion Batteries: A Comparative Study with Graphite, Surya S. Manna and Biswarup Pathak, The Journal of Physical Chemistry C, 126, 22, 9264-9274, 2022.
|Front Cover Page Article

★. Accounting for Dispersion Effects in DFT Framework of Electrocatalysis: A Hybrid Solvation Model Based Case Study of Oxygen Reduction Reaction, Akhil S.Nair and Biswarup Pathak, The Journal of Physical Chemistry C, 126, 14, 6171-6188, 2022.

★. Size-Dependent Effects in Fullerene Based Catalysts for Non-aqueous Li-air Battery Applications, Nishchal Bharadwaj, Akhil S.Nair, Sandeep Das and Biswarup Pathak, ACS Applied Energy Materials, 5, 3, 3380-3391, 2022.
|Front Cover Page Article

★. Relativistic Effects in Platinum Nanocluster Catalysis: A Statistical Ensemble Based Analysis, Akhil S. Nair, A. Anoop, R. Ahuja, and Biswarup Pathak, Journal of Physical Chemistry A, 126, 8, 1345-1359, 2022.

★. Identifying Single-Stranded DNA by Tuning the Graphene Nanogap Size: An Ionic Current Approach, Rameshwar L. Kumawat and Biswarup Pathak, Journal of Physical Chemistry B, 126, 6, 1178-1187, 2022.

★. Computational Screening of First-Row Transition-Metal Based Alloy Catalysts-Ligand Induced N₂ Reduction Reaction Selectivity, Arunendu Das, Shyama C. Mandal, Akhil S. Nair, and Biswarup Pathak, ACS Physical Chemistry Au, 2, 2, 125-135, 2022. | Front Cover Page Article

★. 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.

★. Electronic Conductance and Current Modulation through Graphdiyne Nanopores for DNA Sequencing, Rameshwar L. Kumawat and Biswarup Pathak, ACS Applied Electronic Materials, 9, 3835-3845, 2021. |Front Cover Page Article

★. Intertwined nontrivial band topology and giant Rashba spin splitting, Chiranjit Mondal, Chanchal K. Barman, Aftab Alam and Biswarup Pathak, Physical Review B, 104, 085113, 2021.

★. Role of atomicity in the oxygen reduction reaction activity of platinum sub nanometer clusters: A global optimization study, Akhil S. Nair, Anakuthil Anoop, Rajeev Ahuja and Biswarup Pathak, Journal of Computational Chemistry, 42, 1944-1958, 2021.

★. Current Density Calculations of an Octahedral Fe Nanocluster for Selective Electrocatalytic for Nitrogen Reduction, Arunendu Das, Akhil S. Nair, Shyama Charan Mandal, and Biswarup Pathak, ACS Applied Nano Materials, 4, 8, 7758-7770, 2021. |Front Cover Page Article

★. Identifying DNA Nucleotides via Transverse Electronic Transport in Atomically Thin Topologically Defected Graphene Electrodes, Rameshwar Kumawat, Biswarup Pathak, ACS Applied Bio materials, 4, 2, 1403-1412, 2021.|Front Cover Page Article

★. Computational Strategies to Address the Catalytic Activity of Nanoclusters, Akhil S. Nair, Biswarup Pathak, WIREs Computational Molecular Science , 1508, 1-19, 2021. [Impact Factor: 25.11]

★. Recent Trends in Electrode and Electrolyte Designing for Aluminium Battery, Sandeep Das, Surya S. Manna,Biswarup Pathak, ACS Omega (Minireview | Invited), 6, 1043-1053, 2021.|Front Cover Page Article

★. Theoretical Insights into Solid Electrolyte Interphase (SEI) Formation in Al Anode Dual-Ion Battery, Sandeep Das, Preeti Bhauriyal, Biswarup Pathak, Journal of Physical Chemistry C, 124, 7634-7643, 2020.

★. Unique Dirac and Triple Point Fermiology in Simple Transition Metals and their Binary Alloys, Chiranjit Mondal,$ C. K. Barman,$ S. Sarkar, S. R. Barman, A. Alam,* Biswarup Pathak*, Physical Review B, 101, 155108, 2020.[$Authors contributed equally]

★. Recent Advances in Graphene-Like 2D Materials for Spintronics Applications, Indrani Choudhuri, Preeti Bhauriyal, Biswarup Pathak, Chemistry of Materials, 20, 8260-8285, 2019.

★. Density Functional Theory Study of Defect Induced Ferromagnetism and Half-Metallicity in CaI2 Based Monolayer for Spintronics Applications, Gargee Bhattacharyya, Priyanka Garg, Preeti Bhauriyal, Biswarup Pathak, ACS Applied Nano Materials, 10, 6152-6161, 2019.|Front Cover Page Article

★. Recent Advancements of Pt-nanostructure Based Electrocatalysts for Oxygen Reduction Reaction, Arup Mahata, Akhil S. Nair, Biswarup Pathak, Catalysis Science and Technology (Minireview), 9, 4835-4863, 2019.

★. Computational Screening of Electrocatalytic Activity of Transition Metal-Doped CdS Nanotubes for Water Splitting, Priyanka Garg, Akhil S Nair, Kuber Singh Rawat, Biswarup Pathak, Journal of Physical Chemistry C, 123, 13419-13427, 2019.

★. Catalytic Upgrading of Ethanol to n-Butanol using Aliphatic Mn-PNP Complex: Theoretical Insights on Reaction Mechanisms and Product Selectivity, Kuber S. Rawat, Shyama C. Mandal, Preeti Bhauriyal, Priyanka Garg, Biswarup Pathak, Catalysis Science and Technology, 9, 2794-2805, 2019.|This article is part of the themed collection of Hot Article

★. Broken Symmetry Driven Topological Semimetal to Gapped Phase Transitions in SrAgAs, Chiranjit Mondal,$ C. K. Barman,$ A. Alam, Biswarup Pathak, Physical Review B, 99, 205112, 2019.[$Authors contributed equally]

★. Graphene/hBN Heterostructure as High Capacity Cathode with High Voltage for Next Generation Aluminium Batteries, Preeti Bhauriyal, Gargee Bhattacharyya, Kuber Singh Rawat, Biswarup Pathak, Journal of Physical Chemistry C, 123, 7, 3959-3967, 2019.

★. Computational Screening for ORR Activity of 3d Transition Metal Based M@Pt Core-Shell Clusters, Akhil S Nair, Biswarup Pathak, Journal of Physical Chemistry C, 123, 6, 3634-3644, 2019.| Invited Special Issue: Published as part of The Journal of Physical Chemistry virtual special issue "Young Scientists"

★. Electronic Transport through DNA Nucleotides in Atomically Thin Phosphorene Electrodes for Rapid DNA Sequencing, Rameshwar L. Kumawat, Priyanka Garg, Sourabh Kumar, Biswarup Pathak, ACS Applied Materials and Interfaces, 11, 219-225, 2019.

★. Ferromagnetism in Magnesium Chloride Monolayer with an Unusual large Spin-up Gap, Gargee Bhattacharyya, Indrani Choudhuri, Preeti Bhauriyal, Priyanka Garg, Biswarup Pathak, Nanoscale, 10, 22280-22292, 2018.

★. High-energy-density dual-ion battery for stationary storage of electricity using concentrated potassium fluorosulfonylimide, K. Kravchyk, Preeti Bhauriyal, L. Piveteau, C. Guntlin, Biswarup Pathak,* Maksym Kovalenko,* Nature Communications, 9, 4469, 2018.

★. Electron-Rich Graphite-Like Electrode: Stability vs. Voltage for Al Battery, Preeti Bhauriyal, Priyanka Garg, Mahendra Patel, Biswarup Pathak, Journal of Materials Chemistry A; 6, 10776-10786, 2018.

★. Topologically Protected Hybrid States in Graphene-Stanene-Graphene Heterojunction,Chiranjit Mondal, Sourabh Kumar, Biswarup Pathak, Journal of Materials Chemistry C; 6, 1920-1925, [JMC Hot Paper] 2018.

★. Graphene-Like Carbon-Nitride Monolayer: A Potential Anode Material for Na and K-Ion Batteries, Preeti Bhauriyal, Arup Mahata, Biswarup Pathak, Journal of Physical Chemistry C; 122, 5, 2481-2489, 2018.

★. Bimetallic Core-Based Cuboctahedral Core-Shell Nanocluster for Hydrogen Peroxide (2e- reduction) over Water (4e- reduction) Formation: Role of Core Metals, Arup Mahata, Biswarup Pathak, Nanoscale; 9, 9537-9547, 2017.

★. A Computational Study of Single-walled Carbon Nanotube Based Ultrafast High Capacity Al Battery, Preeti Bhauriyal, Arup Mahata, Biswarup Pathak, Chemistry An Asian Journal; 12, 1944-1951, 2017.

★. Free-standing Platinum Monolayer as Efficient and Selective Catalyst for Oxygen Reduction Reaction, Arup Mahata, Priyanka Garg, Kuber Singh Rawat, Preeti Bhauriyal, Biswarup Pathak, Journal of Materials Chemistry A; 5, 5303-5313, 2017.

★. Pt3Ti (Ti19@Pt60) Based Cuboctahedral Core-shell Nanocluster Favours Direct over Indirect Oxygen Reduction Reaction, Arup Mahata, Preeti Bhauriyal, Kuber Singh Rawat, Biswarup Pathak, ACS Energy Letters; 1, 797-805, 2016.

★. Cuboctahedral vs. Octahedral Platinum Nanoclusters: Insights into the Shape-dependent Catalytic Activity for Fuel Cell, Arup Mahata, Kuber Singh Rawat, Indrani Choudhuri Biswarup Pathak, Catalysis Science and Technology; 6, 7913-7923, 2016.

★. Single-layered Platinum Nanocage: A Highly Selective and Efficient Catalyst for Fuel Cell, Arup Mahata, Kuber S. Rawat, Indrani Choudhuri, Biswarup Pathak, Journal of Materials Chemistry A; 4, 12756-12767, 2016.| Back Cover Page Article

★. Transition-Metal Embedded Carbon Nitride Monolayers: High-Temperature Ferromagnetism and Half-Metallicity, Indrani Choudhuri, Sourabh Kumar, Arup Mahata, Kuber Rawat and Biswarup Pathak, Nanoscale; 8, 14117-14126, 2016.| Back Cover Page Article

★. 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; 120, 8821-8831, 2016.

★. Lewis Acid-Base Adducts for Improving the Selectivity and Sensitivity of Graphene based Gas Sensors, Indrani Choudhuri, Debopriya Sadhukhan, Priyanka Garg, Arup Mahata, Biswarup Pathak, ACS Sensors; 1, 451-459, 2016.(Selected for "Introducing our Authors")

★. B-N@Graphene: Highly Sensitive and Selective Gas Sensor, Indrani Choudhuri, Nandini Patra, Arup Mahata, Rajeev Ahuja, Biswarup Pathak, Journal of Physical Chemistry C; , 119, 24827-24836, 2015.

★. A Cuboctahedral Platinum (Pt79) Nanocluster Enclosed by Well Defined Facets Favours Di-sigma Adsorption and Improves the Reaction Kinetics for Methanol Fuel Cell. Arup Mahata, Indrani Choudhuri, Biswarup Pathak, Nanoscale; 7, 13438-13451, 2015.| Back Cover Page Article

★. Chemical Detoxification of Organomercurials. M. Banerjee, R. Karri, K. S. Rawat, K. Muthuvel, Biswarup Pathak, G. Roy, Angew. Chem. Int. Ed., 54, 9323-9327, 2015.| Inside Back Cover Page Article