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Keywords

CO2 hydrogenation, DFT, Computational Chemistry

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India

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Education and qualifications (1)

Indian Institute of Technology Indore: Indore, Madhya Pradesh, IN

2019-07-11 to present | PhD (Chemistry)
Qualification
Source: Self-asserted source
Amitabha Das

Works (20)

Structural Changes in Atomically Precise Ag29 Nanoclusters upon Sequential Attachment and Detachment of Secondary Ligands

ACS Nano
2025-02-11 | Journal article
DOI: 10.1021/acsnano.4c16413
Contributors: Jayoti Roy; Amitabha Das; Arijit Jana; Papri Chakraborty; Marco Neumaier; Horst Hahn; Biswarup Pathak; Manfred M. Kappes; Thalappil Pradeep
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Machine Learning-Driven Screening of Atomically Precise Pure Metal Nanoclusters for Oxygen Reduction

ACS Materials Letters
2025-02-03 | Journal article
DOI: 10.1021/acsmaterialslett.4c01737
Contributors: Nishchal Bharadwaj; Diptendu Roy; Amitabha Das; Biswarup Pathak
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Crossref

Conformal active learning-aided screening of ligand-protected Cu-nanoclusters for CO2 reduction reactions

Journal of Materials Chemistry A
2024 | Journal article
DOI: 10.1039/D4TA03728F
Contributors: Diptendu Roy; Amitabha Das; Biswarup Pathak
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Crossref

Insights of the efficient hydrogen evolution reaction performance in bimetallic Au4Cu2 nanoclusters

Nanoscale
2024 | Journal article
DOI: 10.1039/D3NR05445D
Contributors: Aarti Devi; Harpriya Minhas; Lipipuspa Sahoo; Rashi; Saniya Gratious; Amitabha Das; Sukhendu Mandal; Biswarup Pathak; Amitava Patra
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Crossref

Machine learning-based screening of Mn-PNP catalysts for the CO2 reduction reaction using a region-wise ligand-encoded feature matrix

Energy Advances
2024 | Journal article
DOI: 10.1039/D3YA00520H
Contributors: Amitabha Das; Diptendu Roy; Shyama Charan Mandal; Biswarup Pathak
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Crossref

Multicolor photoluminescence of Cu14 clusters modulated using surface ligands

Chemical Science
2024 | Journal article
DOI: 10.1039/D4SC01566E
Contributors: Arijit Jana; Subrata Duary; Amitabha Das; Amoghavarsha Ramachandra Kini; Swetashree Acharya; Jan Machacek; Biswarup Pathak; Tomas Base; Thalappil Pradeep
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Harnessing the Potential of Machine Learning to Optimize the Activity of Cu-Based Dual Atom Catalysts for CO2 Reduction Reaction

ACS Materials Letters
2024-12-02 | Journal article
DOI: 10.1021/acsmaterialslett.4c01208
Contributors: Amitabha Das; Diptendu Roy; Souvik Manna; Biswarup Pathak
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Machine Learning-Enhanced Screening of Single-Atom Alloy Clusters for Nitrogen Reduction Reaction

ACS Applied Materials & Interfaces
2024-10-30 | Journal article
DOI: 10.1021/acsami.4c12184
Contributors: Arunendu Das; Diptendu Roy; Amitabha Das; Biswarup Pathak
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Milling-Induced “Turn-off” Luminescence in Copper Nanoclusters

Inorganic Chemistry
2024-10-07 | Journal article
DOI: 10.1021/acs.inorgchem.4c02617
Contributors: Subrata Duary; Arijit Jana; Amitabha Das; Swetashree Acharya; Amoghavarsha Ramachandra Kini; Jayoti Roy; Ajay Kumar Poonia; Deepak Kumar Patel; Vivek Yadav; P. K. Sudhadevi Antharjanam et al.
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Machine Learning Assisted Screening of MXene with Superior Anchoring Effect in Al–S Batteries

ACS Materials Letters
2024-02-05 | Journal article
DOI: 10.1021/acsmaterialslett.3c01043
Contributors: Souvik Manna; Amitabha Das; Sandeep Das; Biswarup Pathak
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Unravelling CO2 Reduction Reaction Intermediates on High Entropy Alloy Catalysts: An Interpretable Machine Learning Approach to Establish Scaling Relations

Chemistry – A European Journal
2024-01-26 | Journal article
DOI: 10.1002/chem.202302679
Contributors: Diptendu Roy; Shyama Charan Mandal; Amitabha Das; Biswarup Pathak
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Organic additive for the selective C2-product formation on Cu(100): a density functional theory mechanistic study

Catalysis Science & Technology
2023 | Journal article
DOI: 10.1039/D3CY00857F
Contributors: Amitabha Das; Shyama Charan Mandal; Biswarup Pathak
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Sustainable Organic Photocatalysis for Site-Selective Hydrazocoupling of Electron-Rich Arenes

Organic Letters
2023-10-27 | Journal article
DOI: 10.1021/acs.orglett.3c03137
Contributors: Biswajit Das; Sushree Ranjan Sahoo; Amitabha Das; Biswarup Pathak; Debayan Sarkar
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Diruthenium Catalyst for Hydrogen Production from Aqueous Formic Acid

Inorganic Chemistry
2023-05-29 | Journal article
DOI: 10.1021/acs.inorgchem.2c04079
Contributors: Sanjeev Kushwaha; Mahendra Kumar Awasthi; Amitabha Das; Biswarup Pathak; Sanjay Kumar Singh
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Subsurface Li Monolayer on Cu(111) Surfaces for Upgrading Ethanol to n-Butanol: A Computational Study

ACS Applied Nano Materials
2023-05-12 | Journal article
DOI: 10.1021/acsanm.2c05126
Contributors: Mohan Tiwari; Shyama Charan Mandal; Amitabha Das; Biswarup Pathak
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Single Cu Atom Doping on Au11 Nanocluster: Its Implication toward Selectivity in C–C Coupling Reaction

Chemistry of Materials
2023-02-28 | Journal article
DOI: 10.1021/acs.chemmater.2c03293
Contributors: Sayani Mukherjee; Amitabha Das; Anish Kumar Das; Azmi Sheriff; Kesiya Sunny; Akhil S. Nair; Subhrajyoti Bhandary; Rohit Bhowal; Deepak Chopra; Biswarup Pathak et al.
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A Route Map of Machine Learning Approaches in Heterogeneous CO2 Reduction Reaction

The Journal of Physical Chemistry C
2023-01-19 | Journal article
DOI: 10.1021/acs.jpcc.2c06924
Contributors: Diptendu Roy; Amitabha Das; Souvik Manna; Biswarup Pathak
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Mechanistic exploration of CO2 conversion to dimethoxymethane (DMM) using transition metal (Co, Ru) catalysts: an energy span model

Physical Chemistry Chemical Physics
2022 | Journal article
DOI: 10.1039/D1CP05144J
Contributors: Amitabha Das; Shyama Charan Mandal; Biswarup Pathak
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Ga and Zn Atom-Doped CuAl2O4(111) Surface-Catalyzed CO2 Conversion to Dimethyl Ether: Importance of Acidic Sites

The Journal of Physical Chemistry C
2022-12-29 | Journal article
DOI: 10.1021/acs.jpcc.2c07240
Contributors: Amitabha Das; Shyama Charan Mandal; Sandeep Das; Biswarup Pathak
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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

Catalysis Science & Technology
2021 | Journal article
DOI: 10.1039/D0CY02064H
Contributors: Amitabha Das; Shyama Charan Mandal; Biswarup Pathak
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