International Peer-Reviewed Journals

Corresponding authors (*)

Equally contributed: Co-first author (#)

2025

31. Vipin Kumar*, Polina Tereshchuk, Ramesh K. Singh, Dario R. Dekel, and Amir Natan, “Comparing Solvation Effects on Alkaline Oxygen Reduction Reaction Intermediates: A Study with Explicit and Implicit Models”, 2025. (Manuscript ready for submission)

30. Shubha Dubey, Vipin Kumar*, Kumud Dubey, Kuldeep Singh, Marcus Einert, Dipti Gawande, R. K. Sharma, Gitanjali Pagare, and N. K. Gaur, “Experimental and DFT Analysis of Antisite Disorder and Griffiths Phase in Dy₂CoMnO₆: Structural, Electronic, and Magnetic Insights”, RSC Journal of Materials Chemistry C, 2025. 👉[Link]

2024

29. Shubha Dubey, Vipin Kumar*, Kumud Dubey, Chinmay Sahu, Anchit Modi, U. K. Gautam, Fozia Z. Haque, and N. K. Gaur, “Tailoring the Structural and Electro-Optical Properties of Visible-Light Emitting BaZrO3 Photo-catalyst: Integrating DFT and Comprehensive Experimental Analysis”, RSC Nanoscale, 16, 18086-18107, 2024. 👉[Link]

28. Ramesh K. Singh, John C. Douglin, Vipin Kumar, Polina Tereshchuk, Pietro G. Santori, Eduardo B. Ferreira, Gregory Jerkiewicz, Paulo J. Ferreira, Amir Natan, Frédéric Jaouen, Dario R. Dekel, “Metal-Free Advanced Energy Materials for the Oxygen Reduction Reaction in Anion-Exchange Membrane Fuel Cells”, Applied Catalysis B: Environment and Energy, 357, 124319, (2024). 👉[Link]

2023

27. Bar Favelukis, Sukanta Chakrabarrty, Vipin Kumar, Se-Ho Kim, Ayman El-Zoka, Mathias Krämer, Dierk Raabe, Baptiste Gault, Noam Eliaz, Amir Natan, Maxim Sokol, Brian A. Rosen, “Improved durability of Ti3C2Tz at potentials above the reversible hydrogen electrode by tantalum substitution”, Advanced Functional Materials, 34(10), 2470053, (2023). 👉[Link]

2022

26. Vipin Kumar*, Kaptan Rajput, and Debesh Ranjan Roy*, “Sensing applications of GeBi nanosheet for environmentally toxic/non-toxic gases: Insights from density functional theory calculations”, Applied Surface Science (Elsevier Science), 606, 154741 (2022). 👉[Link]

25. Vipin Kumar* and Jaehoon Jung*, “Enhancement of Gas Sensing by Doping of Transition Metal in Two-Dimensional As2C3 nanosheet: A Density Functional Theory Investigation”, Applied Surface Science (Elsevier Science), 599, 153941, (2022). 👉[Link]

24. Kaptan Rajput#, Vipin Kumar# (Co-first author), and Debesh Ranjan Roy*, “Two-Dimensional Lithium Fluoride (LiF) as an Efficient Hydrogen Storage Material”, Applied Surface Science (Elsevier Science), 581, 151776, (2022). (KR & VK contributed equally) 👉[Link]

23. Prudhvi Raju, Saurav Lahiri, Vipin Kumar, R.Thangavel, “Sonohydrothermal Assisted ZnS Nanocrystals for the Improved Structural, Electrical and Optical Properties: Comparative Experimental and Theoretical Insights”, Materials Science & Engineering B (Elsevier Science), 286, 115983, (2022). 

👉[Link]

22. Namsheer K, Siby Thomas, Aditya Sharma, Susmi Anna Thomas, Sree Raj K A, Vipin Kumar, Alessio Gagliardi, Arun Aravind and Chandra Sekhar Rout, “Rational design of selenium inserted 1T/2H mixed-phase molybdenum disulfide for bifunctional energy storage and pollutant degradation applications”, Nanotechnology (IOP), 33 (44), 445703.(2022). 👉[Link]

2021

21. Vipin Kumar*, Dilna Azhikodan, and Debesh R. Roy*, “2D Sb2C3 monolayer: A promising material for a recyclable gas sensor for environmentally toxic nitrogen-containing gases (NCGs),” Journal of Hazardous Materials (Elsevier Science), 405, 124168, (2021). 👉[Link]

20. Vipin Kumar*, Kaptan Rajput and Debesh R. Roy*, “Electric Field-Induced Band Modulation of Predicted Ternary 2D MXC3 [M:X = As:Ge, Sb:Sn and Bi:Pb] with Strong Stability and Optical Properties”, Carbon (Elsevier Science), 172: 791-803, (2021). 👉[Link]

19. Vipin Kumar*, Amreen Bano, and Debesh R. Roy*, “First-Principles Calculations of SiBi Nanosheets as Sensors for Oxygen-Containing Gases,” ACS Applied Nano Materials, 4, 2440-2451, (2021). 👉[Link]

18. Vipin Kumar*, Aditya Dey, Siby Thomas, Mohsen Asle Zaeem*, and Debesh Ranjan Roy*, “Hydrogen-Induced Stabilization, Tunable Electronic and Optical Properties of Penta-Pt2N4 Monolayer: A Theoretical Study”, Physical Chemistry Chemical Physics (RSC), 23, 10409, (2021). 👉[Link]

17. Vipin Kumar*, Amreen Bano, Kaptan Rajput, and Debesh R. Roy*, “The interaction of two-dimensional P2SiS nanosheet with environmental toxic NCG molecules for sensor application: A DFT study,” Sensors and Actuators A: Physical, 322, 112608, (2021). 👉[Link]

16. Vipin Kumar* and Debesh R. Roy*, “Strain-Induced Electronic, Stability and Enhancement of Thermoelectric Performance of 2D Si2C3 Monolayer: An Emerging Renewable Energy”, Physica E: Low-dimensional Systems and Nanostructures (Elsevier Science), 132, 114769, (2021). 👉[Link]

15. Dwaipayan Chakraborty, Vipin Kumar, Sayed M. Kamil, and Priya Johari*, “Using Density Functional Theory to Correlate Charge Transport Properties with Gas Sensing by Organic Nanowires”, ACS Applied Nano Materials, 4, 6, 5972–5980 (2021). 👉[Link]

14. Kaptan Rajput, Vipin Kumar, Siby Thomas, Mohsen Asle Zaeem*, and Debesh Ranjan Roy*, “Ca2C MXene Monolayer as a Superior Anode for Metal-Ion Batteries,” 2D Materials (IOP), 8 (3), 035015, (2021).  👉[Link]

13. Vipin Kumar, and Jaehoon Jung*, “Two‐dimensional Janus group‐III ternary chalcogenide monolayer compounds B2XY, Al2XY, and BAlX2 (X, Y= S, Se, Te) with high carrier mobilities”, Bulletin of the Korean Chemical Society (2021). 👉[Link]

12. Shakeel Khandy, Kulwinder Kaur*, Shobhna Dhiman, Jaspal Singh, Vipin Kumar*, “Exploring Thermoelectric Properties and Stability of Half-Heusler PtXSn (X = Zr, Hf) Semiconductors: A First Principle Investigation”, Computational Materials Science (Elsevier Science), 188, 110232, (2021). 👉[Link]

2020

11. Vipin Kumar*, and D. R. Roy*, "Strain-induced band modulation and excellent stability, transport and optical properties of Penta-MP2 (M= Ni, Pd, and Pt) monolayers”, RSC Nanoscale Advances, 2, 4566-4580, (2020). 👉[Link]  ----------------------------           [Selected as a Nanoscale Advances HOT Article]

10. Vipin Kumar*, Kaptan Rajput and Debesh R. Roy*, “Monolayer Bi2C3: A promising sensor for environmentally toxic NCGs with high sensitivity and selectivity,” Applied Surface Science (Elsevier Science), 534, 47609, (2020). 👉[Link]

09. Siby Thomas#, Vipin Kumar# (Co-first author), Debesh R. Roy and Mohsen Asle Zaeem, “Two-Dimensional Boron– Phosphorus Monolayer for Reversible NO2 Gas Sensing,” ACS Applied Nano Materials, 3 (10), 10073-10081, (2020). (ST & VK contributed equally) 👉[Link]

08. Kaptan Rajput, Vipin Kumar, and Debesh R. Roy, “Heterobilayer CaS/CaSe: A Promising Sensor for Environmental Toxic NO2 Gas with High Selectivity and Sensitivity,” Applied Surface Science (Elsevier Science), 528, 146996, (2020). 👉[Link]

2019

07. Vipin Kumar and Debesh R. Roy, “Single-layer stanane as potential gas sensor for NO2, SO2, CO2 and NH3 under DFT investigation'', Physica E: Low dimensional Systems and Nanostructures (Elsevier Science), 110: 100-106 (2019). 👉[Link]

06. Debesh R. Roy, E V. Shah, Vipin Kumar, et. al., “X4Mg3 in XkMg3 (X = B, Al, Ga, In, Tl; k = 1-6) Cluster Series: Magic Units for Potential Assembly,” Journal of the Indian Chemical Society, Vol. 96, pp. 845-849, (2019). 👉[Link]     ------------------------          (Special Issue on Theoretical and Computational Chemistry)

2018

05. Vipin Kumar, Debesh R. Roy, "Structure, bonding, stability, electronic, thermodynamic and thermometric properties of six different phases of indium nitride", Journal of Materials Science (Springer), 53(11): 8302–8313 (2018). 👉[Link]

2017

04. V. Mishra, A. Sagdeo, Vipin Kumar, et al. “Electronic and optical properties of BaTiO3 across phase transition: An experimental and theoretical investigation”, Journal of Applied Physics (AIP), 122(6): 065105 (2017). 👉[Link]

03. Debesh R. Roy, M. Shaikh and Vipin Kumar “In4Mg3 in InxMg3 (x=1-6) series: A magic unit for future smart materials", NANOSYSTEMS: PHYSICS, CHEMISTRY, MATHEMATICS", (ITMOU, Russia), 7 (4), P. 592594 (2016). 👉[Link]

2016

02. Vipin Kumar, Majeed Shaikh, Debesh R. Roy, “2D and bulk h-MgSe materials from MgmSen (m, n=13) clusters: Density functional investigation”, Journal of Alloys and Compounds (Elsevier Science), 687: 130-134 (2016). 👉[Link]

2015

01. Vipin Kumar, Esha V. Shah, and Debesh R. Roy, “DFT investigation on A4B4 (A= Cu, Ag; B= As, Sn) metal-semiconductor alloy clusters for potential nanomaterial”, Physica E: Low dimensional Systems and Nanostructures (Elsevier Science), 68: 224-231 (2015). 👉[Link]

05. Vipin Kumar and Debesh R. Roy. “DFT Investigation on Structure, Electronic and Magnetic Properties of Mnn (n=2-8) Clusters”, Proc. of ICC-2015, Bikaner, AIP Conference Proceedings 20245, 1728 (2016). 

04. Esha V. Shah, Vipin Kumar, and Debesh R. Roy, “DFT Investigation on Structure, Electronic and Magnetic Properties of Crn (n=2-8) Clusters”, Proc. of ICC-2015, Bikaner, AIP Conference Proceedings 20605, 1728 (2016).

03. Vipin Kumar, Esha V. Shah, and Debesh R. Roy, “Electronic Properties of Hexagonal Gallium Phosphide: A DFT Investigation”, Proc. of 60th DAE SSPS 2015, Noida, AIP Conference Proceedings 1731, 1 (2016).

02. Vipin Kumar, and Debesh R. Roy, “First Principle Study on the Structure, Electronic and Optical Properties of MoS2/AlN Hybrid Bilayer: A DFT Investigation”, 61st DAE SSPS 2016, Bhubaneswar, AIP Conference Proceedings. 1832, No. 1, p. 120027 (2017).

01. Vipin Kumar, and Debesh R. Roy, “DFT Study on Band Gap Tunability in Boron Doped Monolayer SiC”, 62st DAE Solid State Physics Symposium (DAE SSPS 2017), 62nd DAE SSPS 2017, BARC, Mumbai, AIP Conference Proceedings. 1942, No. 1, p. 120021 (2018).

01. Debesh R. Roy, Majid Shaikh, and Vipin Kumar, "In4Mg3 in InxMg3 (x = 1-6) Series: A Magic Unit for Future Smart Materials' in 'Advanced Nanomaterials: Synthesis and Applications", V. Rajendran, K. Saminathan and K.E. Geckeler (eds.) Advanced Nanomaterials: Synthesis and Applications, (Bloomsbury: New Delhi), pp. 57-60 (2015).