Faculty at School of Natural Sciences

Naiwrit Karmodak

Naiwrit Karmodak

Assistant Professor

School of Natural Sciences


Contact Information

  • Computational Electrocatalysis, Electronic structure analysis of materials and molecules.

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

  • 03/22- Present Fellowship, Marie Sklodowska- Curie Eurotech, 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.

  • Sarkar, A.; Karmodak, N.; Dhar, B. B.; Bio-Inspired Cu (Ii) Amido-Quinoline Complexes as Catalysts for Aromatic C–H Bond, Dalton Trans., ASAP, 2023. 
  • 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.
  • Mach??ek, J.; Franc?s-Monerris, A.; Karmodak, N; Roca-Sanju?n, D.;Fanfrl?k, 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.
  • 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.
  • 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: ?6- and ?7-B40Cr(CO)3 and Cr(CO)3- ?7-B40 - ?7-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.; Boris I. Yakobson; "Borophenes: Insights and predictions from Computational analyses" in "2D Boron: Borophane, Borophene and Borene", Ed. I. Matsuda, Springer International Publishing, 2021, 978-3-030-49998-3.
  • Karmodak, N.; Andreussi, O.; First Principles Thermodynamic Models for Electrocatalysis, in press, Springer publishing house.

  •  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.

  • 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.