Faculty at School of Natural Sciences

Naiwrit Karmodak

Naiwrit Karmodak

Assistant Professor

School of Natural Sciences


Contact Information

  • Computational electrocatalysis for fuel cells, CO2 driven fuel synthesis and water splitting reactions, etc.
  • Stability and structural property relationship of molecules and molecular clusters
  • Electronic structure method for understanding the properties of wet electrified surfaces and materials.

  • 2018 Ph.D. Indian Institute of Science, Bangalore
  • 2013 M. Sc. Indian Institute of Technology, Kanpur
  • 2011 B.Sc  Burdwan University

  • 03/22- 07/22, Marie Sklodowska- Curie Eurotech Fellow, Department of Physics, Denmark Technical University, Denmark, and School of Engineering, EPFL, Switzerland.
  • 02/21-02/22 Postdoctoral Associate, Department of Physics, Denmark Technical University, Denmark
  • 11/18-01/21 Postdoctoral Associate, Department of Physics, University of North Texas (UNT).,USA
  • 04/18-11/18 Research Associate, Inorganic and Physical Chemistry (IPC) Dept., IISc Bangalore, Bangalore, India

  • Marie Sklodowska-Curie Eurotech Postdoctoral Fellowship, 2021.
  • J. C. Ghosh Medal for Best Thesis 2018-2019, Physical Chemistry, Indian Institute of Science (IISc) Bangalore.
  • Vasudevmurty-Soundarajan Prize, Ph.D. Coursework, IISc, 2014.
  • SURGE Fellowship 2012, IIT, Kanpur Sachitanada Memorial Prize, Highest marks in Physical Chemistry, B. Sc, 2011.

  • Khatri J.; Vasanthapandiyan M.; Sarkar A.; Karmodak N; Dhar, B. B., C–H bond chlorination and bromination using water-soluble nickel(II) guanidine complexes, Dalton Trans., 2025, 54, 503-510.
  • Paul D.; Bera D.; Agrawal T.; Karmodak N; Rakshit T., Unveiling the Electrical Properties of Hyaluronan-Coated Cancer Extracellular Vesicles Using Correlative Scanning Probe Microscopy-Based Nano-Electrical Modes, ACS Appl. Mater. Interfaces2025, 17, 7076–7086.
  • Singh S; Karmodak N.*; Electrocatalytic Activity of Bimetallic Transition Metal Oxides for O2 Evolution Reaction, ACS Appl. Energy Mater., 2024, 7, 7854-7863.
  • Vasanthapandiyan M; Karmodak N*; Tuning the Product Selectivity of Single-Atom Catalysts for CO 2 Reduction Beyond CO Formation by Orbital Engineering, Nanoscale, 2024, 16, 18859-18870.
  • Shelake, S. P.; Bora, D.; Kshirsagar, S. D.; Gayen, F. R.; Karmodak, N.; Mallick, D.; Sainath, A. V. S.; Saha, B.; Pal, U. Photosensitization of Ir-Dye on TiO2 for Enhanced Hydrogen Evolution: Presence of Ferrocene Matters. Phys. Chem. C 2024, 128, 15319-15329.
  • Nagar, B.; Yadav, S. K.; Karmodak, N; Dhar, BB.*; Eosin Y Catalyzed Photochemical Synthesis of Arylated Phenothiazones, ACS Omega, 2024, 9, 35458-35462.
  • Zafar, S.; Sharma, M.; Shai, MP K.; Karmodak, N.; Singh, S.*; Lochab, B.*; A layer separated V2O5-PEG-amine hybrid cathode material for high capacity zinc-ion batteries, Mater. Chem. A, 2024, 12, 32947-32956.
  • Karmodak, N.*; Jens K. Norskov, Single and diatom catalysts for O2 reduction reaction, Chem. Int. Ed.; 2023, 135, e20231113.
  • Vasanthapandiyan M; Singh S.; Bononi F.; Andreussi O; Karmodak N*; Thermodynamic and Kinetic Modelling of Electrocatalytic Reactions using a First-principles Approach; Chem. Phys., 2023, 159, 111001.
  • Rabban, R.; Kumar, JM.; Karmodak, N; Gole, B.*,  Synthesis and spontaneous self-assembly of non-planar aromatic amide macrocycles, New J. Chem, 2023, 48, 1894-1897.
  • Prabakar, T.; Bera, S.; Singh, S; Srivastava, A.; Chandrachood, M.; Maiti, D.; Karmodak, N.*; Sen, S*; Theoretical studies to predict the utility of diazo esters in their reactions with 1, 4-quinones: Experimental validation via visible light driven metal free process, Chem. Front., 2023, 10, 5402-5415.
  • Sarkar, A.; Karmodak, N.; Dhar, B. B., Adhikari S.*; Bio-Inspired Cu (Ii) Amido-Quinoline Complexes as Catalysts for Aromatic C–H Bond, Trans., 2023, 3, 540-545.
  • Zafar, S.; Thomas, A.; Mahapatra, SN.; Karmodak, N; Arora, H.; Lochab, B.*; Morphology-dependent enhancement of the electrochemical performance of CNF-guided tunable VS 4 heterostructures for symmetric supercapacitors, J. Mater. Chem. A, 2023, 11, 21263-21271.

Before Joining SNIoE

  • Xu, A.; Hung, S.-F.; Cao, A.; Wang, Z.; Karmodak, N.; Huang, J. E.; Yan, Y.; Sedighian Rasouli, A.; Ozden, A.; Wu, F.-Y.; Lin, Z.-Y.; Tsai, H.-J.; Lee, T.-J.; Li, F.; Luo, M.; Wang, Y.; Wang, X.; Abed, J.; Wang, Z.; Nam, D.-H.; Li, Y. C.; Ip, A. H.; Sinton, D.; Dong, C.; Sargent, E. H.*, Copper/Alkaline Earth Metal Oxide Interfaces for Electrochemical CO2-to-Alcohol Conversion by Selective Hydrogenation, Nature Catal., 2022, 5, 1081-1088.
  • Karmodak, N.*; Vijay, S.; Kastlunger G.; Chan, K.; Computational screening of single and diatom catalysts for CO2 reduction, ACS Catal. 2022, 12, 4818–4824.
  • Karmodak, N.*; Bursi, L; Andreussi O.*; Computational Screening of Two-Dimensional Transition Metal Dichalcogenides for Oxygen Evolution and Reduction, J. Phys. Chem. Lett., 2022, 13, 58-65.
  • Karmodak, N.*; Andreussi O.*; Activation of MoS2 edges for Oxygen Evolution Reaction (OER) by surface oxidation, J. Phys. Chem. C, 2021, 125, 10397-10405.
  • Karmodak, N.; Andreussi O.*; Catalytic Activity and Stability of Two-Dimensional Materials for the Hydrogen Evolution Reaction, ACS Energy Lett, 2020, 5, 885-891. (Selected as Cover Page Highlight)
  • Macháček, J.; Francés-Monerris, A.; Karmodak, N; Roca-Sanjuán, D.;Fanfrlík, J.; Londesborough, M. G. S.; Hnyk, D.*; Jemmis, E. D*; A Theoretical Analysis of the Structure and Properties of B26H30 Isomers. Consequences to the Laser and Semiconductor Doping Capabilities of Large Borane Clusters. Phys. Chem. Chem. Phys. 2019, 21, 12916-12923.
  • Karmodak, N.; Chaliha R.; Jemmis, E. D.*; Overlap of Radial Dangling Orbitals Controls the Relative Stabilities of Polyhedral BnHn–x Isomers (n= 5–12, x = 0 to n – 1), Inorg. Chem. 2019, 58, 3627-3634.
  • Karmodak, N.; Jemmis, E. D.*; Metal Templates and Boron Sources Controlling Borophene Structures: An Ab Initio Study, J. Phys. Chem. C, 2018, 122, 2268-2274.
  • Ghosh S.; Roy P; Karmodak, N; Jemmis E. D.*; Mugesh. G*; Nanoisozymes: Crystal Facet Dependent Enzyme Mimetic Activity of V2O5 Nanomaterials, Angew. Chem. Int. Ed. 2018, 130, 4600-4605. (Highlighted on Cover Page)
  • Karmodak, N.; Jemmis, E. D.*; The Role of Holes in Borophenes: An Ab Initio Study of Their Structure and Stability with and without Metal Templates, Angew. Chem. Int. Ed. 2017, 56, 10093-10097. (Selected as Hot Paper)
  • Karmodak, N.; Jemmis, E. D.*; Fragment approach to the electronic structure of -Boron allotrope, Phys. Rev. B, 2017, 95, 165128.
  • Karmodak, N.; Jemmis, E. D.*; The Dynamic Behavior of the Exohedral Transition Metal Complexes of B40: η6- and η7-B40Cr(CO)3 and Cr(CO)3- η7-B40 - η7-Cr(CO)3, J. Chem. Sci., 2017, 129, 1061-1067.
  • Karmodak, N.; Jemmis, E. D.*; Exohedral Complexation of B40, C60 and Arenes with Transition Metals: A Comparative DFT Study, Chem. Asian J., 2016, 11, 3350-3354.
  • Karmodak, N.; Jemmis, E. D.*; Metal Templates and Boron Sources Controlling Borophene Structures: An Ab Initio Study, Phys. Chem. C, 2018, 122, 2268-2274.
  • Ghosh S.; Roy P; Karmodak, N; Jemmis E. D.*; Mugesh. G*; Nanoisozymes: Crystal Facet Dependent Enzyme Mimetic Activity of V2O5 Nanomaterials, Chem. Int. Ed. 2018, 130, 4600-4605. (Highlighted on Cover Page)
  • Karmodak, N.; Jemmis, E. D.*; The Role of Holes in Borophenes: An Ab Initio Study of Their Structure and Stability with and without Metal Templates, Chem. Int. Ed. 2017, 56, 10093-10097. (Selected as Hot Paper)
  • Karmodak, N.; Jemmis, E. D.*; Fragment approach to the electronic structure of -Boron allotrope, Rev. B, 2017, 95, 165128.
  • Karmodak, N.; Jemmis, E. D.*; The Dynamic Behavior of the Exohedral Transition Metal Complexes of B40: η6- and η7-B40Cr(CO)3 and Cr(CO)3- η7-B40 - η7-Cr(CO)3, Chem. Sci., 2017, 129, 1061-1067.
  • Karmodak, N.; Jemmis, E. D.*; Exohedral Complexation of B40, C60 and Arenes with Transition Metals: A Comparative DFT Study, Asian J., 2016, 11, 3350-3354.

  1. Karmodak, N.; Jemmis, E. D.*; Boris I. Yakobson*; "Borophenes: Insights and predictions from Computational analyses" in "2D Boron: Borophane, Borophene and Borene", I. Matsuda, Springer International Publishing, 27-49, 2021.

  •  Karmodak, N.; Chan, K.; Jens K. Norskov, Single and diatom catalysts for O2 reduction reaction.
  •  Ramakrishnan V.; Karmodak, N.; Jemmis, E. D.; John N.S.; Tin Oxide Substrate Induced ?Unique and Rapid? Microwave Synthesis of MoO2 Nanostructures.

  • DAE Symposium on Advances in Atomistic and Continuum Modeling (DAE-SAACM 2024), organized by BARC, Mumbai
  • 60th Annual Convention of Chemists (ACC 2023) at IIT Delhi, organized by the Indian Chemical Society (ICS).
  • Atomistic Modelling of Molecules and Materials AMMM-2023, organized by BARC, Mumbai. 
  • Multiscale modelling of the catalytic activity and stability of 2D materials in electrochemical environment, psi-k conference 2022, EPFL, Switzerland.
  • Modeling Stability and catalytic activity of MoS2 edges for oxygen evolution reaction, ACSFall 2020 virtual meeting and Expo, USA.
  • Catalytic activity and stability of 2D materials for hydrogen evolution reaction, ACS-Fall 2020 virtual meeting and Expo, USA.
  • Role of holes and non-planar distortions in borophenes, an ab-initio study, ACS-spring meeting-2019, Orlando, USA.
  • Ab-initio electronic structure methods for molecules and materials in ?New Horizon in Soft Condensed Matter Physics for Interdisciplinary Research?, M.S. Ramaiah Institute of Technology, Bangalore, India, 2017.