+91-512-259-7629

head_che@iitk.ac.in

Jayant K. Singh

Om Prakash Gautam Faculty Chair Professor

  • Email

    jayantks[AT]iitk.ac.in

  • Office Phone No.

    +91-512-259-6141(Office)
    7886 (Lab1)

  • Office & Lab

    Faculty Building 469
    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

Education

  • 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

We combine molecular science with artificial intelligence to accelerate the discovery of transformative molecules, materials, and technologies for energy, environment, and health. Leveraging multiscale simulations, first-principles methods, and agentic AI, we develop digital R&D frameworks that bridge fundamental understanding with real-world innovation.

Awards

  • Associate Editor, ACS Journal of Chemical Engineering Data (2026)
  • Elected Fellow, Indian National Science Academy (2026)
  • Om Prakash Gautam Faculty Chair Professor (2025)
  • Fellow, Indian Academy of Sciences (2025)
  • INAE-SERB, DST Abdul Kalam Technology Innovation National Fellowship (2023)
  • NASI- Reliance Industries Platinum Jubilee 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)
  • Class of 1970 Reseach Fellowship (2013-2016)
  • Alexander von Humboldt Research Fellowship (2012)
  • Amar Dye Chem Award of IIChE (2010)
  • Indian National Academy of Engineering (INAE) Young Engineer Award (2009)
  • BOYSCAST Fellowship (2009)
  • Department of Atomic Energy BRNS Young Scientist Award (2006)

Work Experience

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

Publications

  • D Srivastava, S Mir, D Rajpoot, J K Singh, T G Gopakumar, Unveiling the Effects of Nitrogen Doping and Stacking Sequences on the Electronic Structure of Imine-Based 2D Covalent Organic Frameworks, Physical Chemistry Chemical Physics, (2026).
  • R Sharma, T Chakraborti, A N Krishnamoorthy, R C Puthenkalathil, H Chaudhari, K Mamtani, J K Singh, Does Conductivity in PiperION Depend on Molecular Size or Intermolecular Forces? Chloride versus Hydroxide Transport, ACS Applied Polymer Materials, 8, 7500-7514 (2025).
  • D Srivastava, J Dey, S Rajak, S H Mir, J K Singh, M Chandra, T G Gopakumar, Doping as a Strategy for Modulating Crystallinity and Optical Properties of Large Area Films of Semiconducting 2D-COFs, ACS Applied Materials & Interfaces, 18, 27018-27029 (2026).
  • S M Krishnan, M Vishwakarma, A Tagad, J K Singh, Unravelling Ice Growth Inhibition by UiO-66 and Its Functionalized Nanoparticles: The Role of Uncoordinated Linkers in Enhancing Interfacial Interactions with Ice, ACS Applied Materials & Interfaces, 18, 22874-22888 (2026).
  • MV Jyothirmai, S N Upadhyay, S M Krishnan, S Roy, J K Singh, From density functional theory to machine learning: Emerging paradigms in energy materials discovery, Journal of Power Sources, 671, 239478 (2026).
  • S Roy, J K Singh, Heptazine-based g-C3N4-supported efficient single atom electrocatalysts for HER/OER/ORR: A first-principles study, International Journal of Hydrogen Energy, 198, 152680 (2025).
  • S N Upadhyay, J K Singh, Unveiling atomic-scale mechanisms of tantalum-based 2D materials for high-performance Li–S batteries, Sustainable Energy & Fuels, 9, 6772-6783 (2025).
  • S I Sheikh, V S Navya, R Sharma, S Roy, J K Singh, Digital Surfactant, arXiv preprint arXiv:2512.03090, (2025).
  • D Jaiswal, C Sharma, S Roy, P K Pandey, A Quiyoom, Vinod Kumar, S Chebrolu, P K Rakshit, J K Singh, J K Bera, Ti3C2TX-based Zr@MXene for CO2 capture and conversion, Chemical Communications, 61, 17693-17696 (2025).
  • R Sharma, M Bhendale, S Das, S Mahapatra, J K Singh, Morphological and microstructural insights into mixed surfactant systems: a molecular dynamics study, Soft Matter, 21, 7519-7534 (2025).
  • S Bind, J K Singh, H Sharma, Effect of brine composition on the surface energy of calcite and adhesion of oil: Implications for the wettability of limestone rocks, Journal of Molecular Liquids, 128606 (2025).
  • R Sharma, T Chakraborti, J K Singh, Understanding the role of alkyl chain architecture and functional group chemistry in governing ion transport in PEEK based anion exchange membranes: A molecular dynamics study, Journal of Membrane Science, 124598 (2025).
  • T Chakraborti, R Sharma, A N Krishnamoorthy, R C Puthenkalathil, J K Singh, Decoding the Influence of Microstructure on the Stability and Dynamical Properties of the HMT-PMBI Anion Exchange Membrane Using Molecular Dynamics Simulation, The Journal of Physical Chemistry C, 129, 12053-12067 (2025).
  • Shrish Nath Upadhyay, Jayant K Singh, Unraveling the Catalytic Potential of 2D Nb2Se2C for Lithium Polysulfide Conversion: A DFT Study, ACS Applied Energy Materials, 8, 6733-6745 (2025).
  • H Birla, S H Mir, K Yadav, T Halbritter, A Heckel, J K Singh, T G Gopakumar, Unusual one dimensional cascade effect in the thermal and photo-induced switching of azobenzene derivatives on a graphite surface, Chemical Science, 16, 6325-6335 (2025).
  • S M Krishnan, J K Singh, Exploring cascaded adsorption cooling cycles with MOF-hydrocarbon integration: an accelerated computational framework using Bayesian optimisation and Monte Carlo simulations, Journal of Materials Chemistry A, 13, 38964-38977 (2025).
  • V Daoo, J K Singh, A Generalized Framework for Data‐Efficient and Extrapolative Materials Discovery for Gas Separation, Advanced Intelligent Discovery, e202500109 (2025).
  • SM Krishnan, JK Singh, Can MOF—Isobutane integration enhance adsorption refrigeration cycle? An accelerated approach using active learning and Monte Carlo simulations, Fluid Phase Equilibria, 114315, 92 (2025).
  • MV Jyothirmai, JK Singh, Computational insights into the adsorption of organic compounds on peptide surfaces, Surfaces and Interfaces,105624, 56 (2025).
  • M Bhendale, R Sharma, JK Singh, Effect of Block Copolymer Concentration and Water–Ethanol Ratio on Phase Transitions of Pluronics Using Molecular Dynamics Simulations, Macromolecules, 11576-11585, 57 (24) (2024)
  • BM Abraham, MV Jyothirmai, P Sinha, F Viñes, JK Singh, F Illas, Catalysis in the digital age: Unlocking the power of data with machine learning, Wiley Interdisciplinary Reviews: Computational Molecular Science, e1730, 14 (5) (2024).
  • P Sinha, MV Jyothirmai, BM Abraham, JK Singh, Machine learning driven advancements in catalysis for predicting hydrogen evolution reaction activity, Materials Chemistry and Physics, 129805 (2024).
  • D Srivastava, V Mishra, SH Mir, J Dey, JK Singh, M Chandra, Large Area Film of Highly Crystalline, Cleavable, and Transferable Semi-Conducting 2D-Imine Covalent Organic Framework on Dielectric Glass Substrate, ACS Applied Materials & Interfaces, (2024).
  • MR Biswal, S Roy, JK Singh, Comparative Analysis of Lipid Nanoparticles in Pfizer-BioNTech and Moderna COVID-19 Vaccines: Insights from Molecular Dynamics Simulations, bioRxiv, 2024.10. 04.616619, (2024).
  • MR Biswal, S Roy, JK Singh, In Silico Engineering of Stable siRNA Lipid Nanoparticles: Exploring the Impact of Ionizable Lipid Concentrations for Enhanced Formulation Stability, bioRxiv, 2024.09. 25.614899 (2024).
  • SM Krishnan, R Sharma, JK Singh, Optimizing adsorption refrigeration with MOF-propane integration: a sustainable approach, Journal of Materials Chemistry A, 21200-21212, 12 (32), (2024).
  • 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