Jayant K. Singh

Poonam & Prabhu Goel Chair Professor

  • Email



  • Office Phone No.

    7406 (Head Office)
    7886 (Lab1)

  • Office & Lab

    Faculty Building 469
    Head Office: FB-466
    Lab1: NL-II-202A/B

  • Group Home Page IRINS Profile

Research Interest

  • Porous materials development
  • Carbon capture and conversion
  • Selective adsorption and separation
  • Soil Sensor Development
  • Molecular simulation and Machine Learning


  • B.Tech., Chemical Engineering, IIT Kanpur, 1997.
  • M.S., Computer Science and Engineering, University at Buffalo, The State University of New York, 2002
  • Ph.D., Chemical Engineering, University at Buffalo, The State University of New York, 2004

Research Overview

My group is at the forefront of the development of porous materials, devices, and computational tools, ranging from fundamental insight to a burning question to disruptive technologies. We develop and use molecular simulation methods, theory, and experiments in this endeavor. Most of our current focus is on finding suitable materials for CO2 capture and conversion and membrane development for electrolyzers.

The following problems are currently being looked at in our lab:
• Novel Adsorbent development for CO2 capture and conversion
• Alternative refrigerant fluids
• Electrolyzer
• Nucleation
• Device/Sensor Development (Soil Sensor and Oral Cancer early detection tool)
• Development of molecular simulation tools


  • INAE-SERB, DST Abdul Kalam Technology Innovation National Fellowship 2023
  • NASI- Reliance Industries Platinum Jubilee Award 2022
  • Deepak Group's Padma Bhushan Prof. L K Doraiswamy Chemcon Distinguished Speaker Award 2022
  • Fellow of Indian National Academy of Engineering 2022
  • Herdillia Award, IIChE 2021
  • Fellow of National Academy of Science, India 2021
  • SERB - Science and Technology Award for Research (SERB-STAR) 2020
  • Mr. and Mrs. Gian Singh Bindra Chair (2017-2020)
  • JSPS Invited Fellowship 2017
  • Associate Editor,Chemical Engineering Communication (2016-2017)
  • Class of 1970 Reseach Fellowship (2013-2016)
  • Alexander von Humboldt Research Fellowship 2012
  • Elected as Member, National Academy of Sciences , Allahabad, India, 2011
  • Amar Dye Chem Award of IIChE 2010
  • Indian National Academy of Engineering (INAE) Young Engineer Award, 2009
  • BOYSCAST Fellowship 2009
  • Research Fellow, NTU, Singapore 2007
  • REACH Symposium Research Award 2007
  • Department of Atomic Energy BRNS Young Scientist Award 2006
  • New York State-GSEU Professional Development Award 2003

Work Experience

  • Research Scientist, General Motors India Science Laboratory, 2004-2005.


  • Tamaghna Chakraborti, Riya Sharma, Anand Narayanan Krishnamoorthy, Harshal Chaudhari, Kuldeep Mamtani, Jayant K Singh, Unravelling the effect of molecular interactions on macroscale properties in Sustainion anion exchange membrane (AEM) under hydrated conditions using MD simulations, Journal of Membrane Science, 122887 (2024).
  • Mohd Aqib, Varad Daoo, Jayant K Singh, Efficient Xylene Isomer Separation: Accelerated Screening with Active Learning and Molecular Simulation, Energy Fuels, (2024).
  • Mangesh Bhendale, Jayant K Singh, Alessio Zaccone, Shear-induced diffusivity in supercooled liquids, arXiv:2403.18412, (2024).
  • MV Jyothirmai, Roshini Dantuluri, Priyanka Sinha, B Moses Abraham, Jayant K Singh, Machine-Learning-Driven High-Throughput Screening of Transition-Metal Atom Intercalated g-C3N4/MX2 (M = Mo, W; X = S, Se, Te) Heterostructures for the Hydrogen Evolution Reaction, ACS Appl. Mater. Interfaces, 16, 10, 12437–12445 (2024).
  • Varad Daoo, Jayant K Singh, Accelerating In Silico Discovery of Metal–Organic Frameworks for Ethane/Ethylene and Propane/Propylene Separation: A Synergistic Approach Integrating Molecular Simulation, Machine Learning, and Active Learning, ACS Appl. Mater. Interfaces, 16, 6, 6971–6987 (2024).
  • A Athawale, B Moses Abraham, MV Jyothirmai, Jayant K Singh, MXene-Based Single-Atom Catalysts for Electrochemical Reduction of CO2 to Hydrocarbon Fuels,J. Phys. Chem. C, 127, 51, 24542–24551 (2023).
  • V Parey, BM Abraham, JK Singh, Surface hydroxylation mechanism of Zr2X (OH) 2 (X= C, N, or B) MXenes: A promising catalyst for CO2 conversion into formic acid ,Materials Chemistry and Physics, 128444, (2023).
  • P Sinha, D Roshini, V Daoo, BM Abraham, JK Singh, Integrating Machine Learning and Molecular Simulation for Material Design and Discovery ,Transactions of the Indian National Academy of Engineering , 8, 325–340 (2023).
  • H Birla, SH Mir, K Yadav, T Halbritter, A Heckel, JK Singh, TG Gopakumar, Tuning the Switching Probability of Azobenzene Derivatives on Graphite Surface through Chemical Functions ,The Journal of Physical Chemistry C , 127 (34), 17039-17050 (2023).
  • A Indra, M Bhendale, JK Singh, Understanding the role of polymers on the nucleating behavior of water in dilute supercooled solutions ,The Journal of Chemical Physics , 159 (4) (2023).
  • BM Abraham, O Piqué, MA Khan, F Viñes, F Illas, JK Singh, Machine Learning-Driven Discovery of Key Descriptors for CO2 Activation over Two-Dimensional Transition Metal Carbides and Nitrides ,ACS Appl. Mater. Interfaces, 15, 25, 30117–30126 (2023).
  • S Tiwari, JK Singh, Effect of Monovalent and Divalent Salts on the Interfacial and Structural Properties of Vapor-Liquid Water Interface in Presence of Sodium Dodecyl Sulfate , Journal of Molecular Liquids , 384, 122261 (2023).
  • D Jyothirmai, M.V., Roshini, BM Abraham, JK Singh, Accelerating the Discovery of g-C3N4-Supported Single Atom Catalysts for Hydrogen Evolution Reaction: A Combined DFT and Machine Learning Strategy ,ACS Appl. Energy Mater., 10(6), 5598–5606 (2023).
  • AB Pawar, S Bhosale, S Roy, J Singh, Identification of Kinase inhibitors as PINK1 activators for the treatment of Parkinson’s Disease ,Preprint v1, (2023).
  • M Bhendale, JK Singh, Molecular Insights on Morphology, Composition, and Stability of Mixed Micelles Formed by Ionic Surfactant and Nonionic Block Copolymer in Water Using Coarse-Grained Molecular Dynamics Simulations ,Langmuir, 39 (14), 5031-5040 (2023).
  • K Yadav, H Birla, SH Mir, T Halbritter, A Heckel, JK Singh, TG Gopakumar, Meta-stable initial condition for improving the switching probability in azobenzene derivatives on surface ,Applied Surface Science , 612, 155747 (2023).
  • P Halder, JK Singh, Screening of Hypothetical Metal–Organic Frameworks for Xylene Isomers and Ethylbenzene Separation ,Energy & Fuels, 37 (3), 2230-2236 (2023).
  • M Bhendale, A Indra, JK Singh, Does freezing induces self-assembly of polymers? A molecular dynamics study ,Soft Matter, 19, 7570–7579 (2023).
  • M Gupta, V Daoo, JK Singh, An amine decorated MOF for direct capture of CO2 from ambient air ,Dalton Transactions , 52 (33), 11621-11630 (2023).
  • S Srirangam, M Bhendale, JK Singh, Does supercooled water retain its universal nucleation behaviour under shear at high pressure? ,Physical Chemistry Chemical Physics , 25 (32), 21528-21537 (2023).
  • BM Abraham, P Sinha, P Halder, JK Singh, Fusing a machine learning strategy with density functional theory to hasten the discovery of 2D MXene-based catalysts for hydrogen generation ,J. Mater. Chem. A, 11, 8091-8100 (2023).
  • M. Bhendale, A. Srivastava, J. K. Singh, Insights into the Phase Diagram of Pluronic L64 Using Coarse-Grained Molecular Dynamics Simulations,Journal of Physical Chemistry B, 126, 4731 (2022).
  • S. H. Mir, V. K. Yadav, J. K. Singh, Efficient CO2 capture and activation on Novel Two-Dimensional Transition Metal Borides, ACS Applied Materials & Interfaces, 14, 29703 (2022).
  • V. Parey, B. M. Abraham, S. H. Mir, J. K. Singh, High-Throughput Screening of Atomic Defects in MXenes for CO2 Capture, Activation, and Dissociation, ACS Applied Materials & Interfaces, 13, 29703 (2022).
  • A. Goswami, I. S. Dalal, J. K. Singh, Universal Nucleation Behavior of Sheared Systems, Physical Review Letters, 126, 195702 (2021).
  • S. Ghosh, J.K. Singh, Hydrogen adsorption in pyridine bridged porphyrin-covalent organic framework, International Journal of Hydrogen Energy , Vol 44 (3), 1782 (2019).
Complete list of Publications Resume