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The Journal of Physical Chemistry Letters|August 11, 2022
Rational Designing of Bimetallic/Trimetallic Hydrogen Evolution Reaction Catalysts Using Supervised Machine LearningNeeraj Kumar Pandit, Diptendu Roy, Shyama Charan Mandal, et al.The Journal of Physical Chemistry Letters|June 23, 2022
Machine Learning Assisted Exploration of High Entropy Alloy-Based Catalysts for Selective CO2 Reduction to MethanolDiptendu Roy, Shyama Charan Mandal, Biswarup PathakACS Applied Materials & Interfaces|November 17, 2021
Machine Learning-Driven High-Throughput Screening of Alloy-Based Catalysts for Selective CO2 Hydrogenation to MethanolDiptendu Roy, Shyama Charan Mandal, Biswarup PathakChemistry (Weinheim an Der Bergstrasse, Germany)|November 15, 2023
Unravelling CO2 Reduction Reaction Intermediates on High Entropy Alloy Catalysts: An Interpretable Machine Learning Approach to Establish Scaling RelationsDiptendu Roy, Shyama Charan Mandal, Amitabha Das, et al.Nanoscale|April 17, 2023
Energy level alignments between organic and inorganic layers in 2D layered perovskites: conjugation vs. substituentEti Mahal, Shyama Charan Mandal, Diptendu Roy, et al.Dalton Transactions (Cambridge, England : 2003)|June 23, 2021
Identifying the preferential pathways of CO2 capture and hydrogenation to methanol over an Mn(I)-PNP catalyst: a computational studyShyama Charan Mandal, Biswarup PathakPhysical Chemistry Chemical Physics : PCCP|March 25, 2022
Mechanistic exploration of CO2 conversion to dimethoxymethane (DMM) using transition metal (Co, Ru) catalysts: an energy span modelAmitabha Das, Shyama Charan Mandal, Biswarup PathakPhysical Chemistry Chemical Physics : PCCP|February 1, 2019
A computational study on ligand assisted vs. ligand participation mechanisms for CO2 hydrogenation: importance of bifunctional ligand based catalystsShyama Charan Mandal, Kuber Singh Rawat, Biswarup PathakACS Applied Materials & Interfaces|February 6, 2019
Guest-Induced Ultrasensitive Detection of Multiple Toxic Organics and Fe3+ Ions in a Strategically Designed and Regenerative Smart Fluorescent Metal-Organic FrameworkRanadip Goswami, Shyama Charan Mandal, Biswarup Pathak, et al.ACS Physical Chemistry Au|March 1, 2023
Computational Screening of First-Row Transition-Metal Based Alloy Catalysts-Ligand Induced N2 Reduction Reaction SelectivityArunendu Das, Shyama Charan Mandal, Akhil S Nair, et al.Pageof 16