Publications

Sahana Y. K.; Karmodak N*; Designing non-heme single atom catalysts for oxygen reduction reaction by high-throughput screening, ACS Appl. Mater. Interfaces 2026, 18, 9, 13913–13922.

Singh S.; Karmodak N*; Understanding dissolution mechanism of oxide perovskites and activity tuning for O2 evolution by surface doping, J. Mater. Chem. A (2026, just accepted).

Vasanthapandiyan M, Shai K, Karmodak N*; "Transition metal-based single atom catalyst for CO2 conversion" in "Photoelectrochemical and Enzymatic Conversion of CO2 into Fuels", 187-260, Edited by Rohit Srivastava and Bishnu Prasad Bastakoti, Elsevier 

Sahana Y. K.; Garg T.; Jain V.; Perumalla S.; Karmodak N*; Dynamic Four-Membered Rings with 2π Aromaticity, J. Phys. Chem A, 2025, 129, 9745–9755.

Vasanthapandiyan M; Jain V.; Karmodak N*; Enzyme-inspired catalysts for ethylene epoxidation, Polyhedron, 2025, 282, 117741. (John Popple special issue)

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 CO2 Reduction Beyond CO Formation by Orbital Engineering, Nanoscale, 2024, 16, 18859-18870. (Selected for special themed collection: Nanocatalysis)

Karmodak, N.*; Jens K. Norskov, Single and diatom catalysts for O2 reduction reaction, Angew. 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; J. Chem. Phys., 2023, 159, 111001.

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, Org. Chem. Front., 2023, 10, 5402-5415.

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 

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.; 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, 27-49, 2021.

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: 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.