Book Chapters
1. S. Thomas*, S. Moolayadukkam, K. P. Priyanka. Structural, Mechanical, and Electronic Properties of In-Plane 1T/2H-MoS2, 2H-MoS2, and 3R-MoS2. In Science and Technology of 2D MoS2 (pp. 55-64). Singapore: Springer Nature (2024). Online ISBN: 978-981-97-7367-1
2. S. Thomas*, M. Mathew, K. P. Priyanka, D. D. Babu. MoS2 for Hydrogen Evolution Reaction. In Science and Technology of 2D MoS2 (pp. 231-255), Springer Nature (2024). Online ISBN: 978-981-97-7367-1
3. D. D. Babu, M. Mathew, S. Thomas. Supercapacitors Based on MXenes (Transition Metal Carbides and Nitrides) and their Hybrids. In Fundamentals and supercapacitor applications of 2D materials edited by C. S. Rout and D. J. Late, Elsevier (2021). Paperback ISBN: 9780128219935.
Peer-Reviewed Journal Articles
2024
40. M. Asle Zaeem, S. Thomas, S. Kavousi, N. Zhang, T. Mukhopadhyay, A. Mahata. Multiscale computational modeling techniques in study and design of 2D materials: recent advances, challenges, and opportunities. 2D Materials, 2024, 11 (4), 042004
39. S. Thaler, F. Mayr, S. Thomas, A. Gagliardi, and J. Zavadlav. Active learning graph neural networks for partial charge prediction of metal-organic frameworks via dropout Monte Carlo. npj Computational Materials, 2024, 10, 86.
38. J. Jose, J. Vigneshwaran, S. Thomas, A. Gagliardi, R. L. Narayan, and S. Jose. PPy-PdO modified MXene for flexible binder-free electrodes for asymmetric supercapacitors: Insights from experimental and DFT investigations. Chemical Engineering Journal, 2024, 487, 150555.
2023
37. S. Thomas*, K. M. Ajith, F. Mayr, and A. Gagliardi. Machine Learning and DFT Investigation of CO, CO2 and CH4 Adsorption on Pristine and Defective Two-dimensional Magnesene. Physical Chemistry Chemical Physics, 2023, 25, 13170-13182.
36. I. M. Abdullahi, S. Thomas, A. Gagliardi, M. Asle Zaeem, and M. Nath. Nanostructured Ternary Nickel Based Mixed Anionic (Telluro)-Selenide as a Superior Catalyst for Oxygen Evolution Reaction. Energy Technology, 2023, 2300177, 1-14.
35. S. Thomas*, F. Mayr, and A. Gagliardi. Adsorption and Sensing Properties of SF6 Decomposed Gases on Mg-MOF-74. Solid State Communications, 2023, 363, 115120.
2022
34. J. Vigneshwaran, J. Jose, S. Thomas, A. Gagliardi, M. Thelakkat, and S. P Jose. Flexible Quasi-solid-state Supercapacitors Based on Ti3C2-Polypyrrole Nanocomposites. Electrochimica Acta, 2022, 429, 141051.
33. G. Plummer, S. Thomas, M. Asle Zaeem, and G. J. Tucker. Bond-Order Potential for Surface Terminated Titanium Carbide MXene Monolayers Tin+1CnTx (n=1,2, or 3; T= -O or -F). Physical Review B, 2022, 106, 054105.
32. S. Thomas, T. Sruthi, and M. Asle Zaeem. Surface Functionalization Effect on Physical Properties and Quantum Capacitance of Ca2C MXenes. FlatChem, 2022, 35, 100414.
31. K. Namsheer, S. Thomas, A. Sharma, S. A. Thomas, K. A. Sree Raj, V. Kumar, A. Gagliardi, A. Aravind, and C. S Rout. Rational Design of Selenium Inserted 1T/2H Mixed-Phase Molybdenum Disulfide for Bifunctional Energy Storage and Pollutant Degradation Applications. IOP Nanotechnology, 2022, 33, 445703.
30. S. Thomas, S. Yazdanparast, O. Hildreth, and M. Asle Zaeem. Formation Energies, Electronic Properties and Elemental Diffusion of Cu-Cr-Nb (GRCop) Alloys. Physica B: Physics of Condensed Matter, 2022, 2022, 637, 413909.
29. S. Moolayadukkam, K. A. Bopaiah, K. P. Priyanka, and S. Thomas. Antimony (Sb)-Based Anodes for Lithium-Ion Batteries: Recent Advances. Condensed Matter, 2022, 7, 27, 1-13.
28. S. Thomas, O. Hildreth, and M. Asle Zaeem. Unveiling the Effect of Vacancy Defects on Structural, Mechanical, Electronic and Diffusion Properties of Copper (I) Iodide. Scripta Materialia, 2022, 213, 114634.
27. S. Thomas, K. M. Ajith, and M. Asle Zaeem. From Fundamental to CO2 and COCl2 Gas Sensing Properties of Pristine and Defective Si2BN Monolayer. Physical Chemistry Chemical Physics, 2022, 24, 4394-4406.
2021
26. S. Thomas and M. Asle Zaeem. Superior Sensing Performance of Two-Dimensional Ruthenium Carbide (2D-RuC) in Detection of NO, NO2 and NH3 Gas Molecules. Applied Surface Science, 2021, 563, 150232.
25. V. Kumar, A. Dey, S. Thomas, M. Asle Zaeem, and D. R. Roy. Hydrogen-induced Stabilization, Tunable Electronic and Optical Properties of Penta-Pt2N4 Monolayer. Physical Chemistry Chemical Physics, 2021, 23, 10409-10417.
24. K. Rajput, V. Kumar, S. Thomas, M. Asle Zaeem, and D. R. Roy. Ca2C MXene Monolayer as a Superior Anode for Metal-ion Batteries. 2D Materials, 2021, 8, 035015.
23. S. Thomas and M. Asle Zaeem. Phosgene Gas Sensing of Ti2CT2 (T= F-, O-, OH-) MXenes. Advanced Theory and Simulation, 2021, 2000250, 1-9.
22. M. S. Manju, S. Thomas, K. M. Ajith, and S. U. Lee. Li Adsorption on a Mechanically Robust Graphene like Defective SiC: A Prospective Anode for Li-ion Batteries. Applied Surface Science, 2021, 541, 148417.
21. R. C. Sahoo, S. Moolayadukkam, S. Thomas, M. Asle Zaeem, and H. S. S. R. Matte. Solution-Processed Ni2Co Layered Double Hydroxides for High-Performance Electrochemical Sensors. Applied Surface Science, 2021, 541, 148270.
20. S. Thomas, O. Hildreth, and M. Asle Zaeem. Unveiling the Role of Atomic Defects on the Electronic, Mechanical and Elemental Diffusion Properties in CuS. Scripta Materialia, 2021,192, 94-99.
2020
19. S. Thomas, V. Kumar, D. R. Roy, and M. Asle Zaeem. Two-Dimensional Boron-Phosphorus Monolayer for Reversible NO2 Gas Sensing. ACS Applied Nano Materials, 2020, 3, 10, 10073–10081.
18. S. Thomas and M. Asle Zaeem. A New Planar BCN Lateral Heterostructure with Outstanding Strength and Defect Mediated Superior Semiconducting to Metallic Properties. Physical Chemistry Chemical Physics, 2020, 22, 22066 - 22077.
17. M. S. Manju, S. Thomas, P. Anees, S. U. Lee, and K. M. Ajith. Strain-induced Structural Transformation, Mechanical and Phonon Stability in Silicene Derived 2D-SiB. Journal of Industrial and Engineering Chemistry, 2020, 90, 399-406.
16. M. S. Mrudul, S. Thomas and K. M. Ajith. Anharmonicities in the Temperature-Dependent Bending Rigidity of BC3 Monolayer. Journal of Physics and Chemistry of Solids, 2020, 146, 109574.
15. S. Thomas, M. S. Manju, K. M. Ajith, S. U. Lee, and M. Asle Zaeem. Strain-Induced Work Function in h-BN and BCN Monolayers. Physica E: Low Dimensional Systems and Nanostructures, 2020, 123, 114180.
14. S. Thomas, K. M. Ajith, and M. Asle Zaeem. Stone-Wales Defect Induced Performance Improvement of BC3 Monolayer for High Capacity Lithium-Ion Rechargeable Battery Anode Applications. The Journal of Physical Chemistry C, 2020, 124, 11, 5910-5919.
13. S. Moolayadukkam, S. Thomas, R. C. Sahoo, C. H. Lee, S. U. Lee, and H. S. S. R. Matte. Role of Transition Metals in Layered Double Hydroxides for Differentiating the Oxygen Evolution and Non-enzymatic Glucose Sensing. ACS Applied Materials and Interfaces, 2020, 12, 5, 6193-6204 (Article in news and highlighted by Department of Science and Technology (DST), Govt. of India).
12. S. Jana, S. Thomas, C. H. Lee, B. S. Jun, and S. U. Lee. Rational Design of a PC3 Monolayer: A High-Capacity, Rapidly Charging Anode Material for Sodium-Ion Batteries. Carbon, 2020, 157, 420-426.
11. S. Thomas, S. Jana, B. S. Jun, C. H. Lee, and S. U. Lee. Temperature-Dependent Lithium Diffusion in Phographene: Insights from Molecular Dynamics Simulations. Journal of Industrial and Engineering Chemistry, 2020, 81, 287-293.
2019
10. S. Thomas, C. H. Lee, S. Jana, B. S. Jun, and S. U. Lee. Phographene as a High-Performance Anode Material With High Specific Capacity and Fast Li Diffusion: From Structural, Electronic, and Mechanical Properties to LIB Applications. The Journal of Physical Chemistry C, 2019, 123, 35, 21345-21352.
9. S. Jana, S. Thomas, C.i H. Lee, B. S. Jun, and S. U. Lee. B3S Monolayer: Prediction of A High-Performance Anode Material for Lithium-Ion Battery. Journal of Materials Chemistry A, 2019, 7, 12706-12712.
8. S. Thomas, H. Jung, S. Kim, B. S. Jun, C. H. Lee, and S. U. Lee. Two-dimensional Haeckelite h567: A Promising High Capacity and Fast Li Diffusion Anode Material for Lithium-ion Battery. Carbon, 2019, 148, 344-353.
7. S. Thomas and S. U. Lee. Atomistic Insights into the Anisotropic Mechanical Properties and Role of Ripples on the Thermal Expansion of h-BCN Monolayer. RSC Advances, 2019, 9, 1238-1246.
2018-2017
6. S. Thomas, E. B. Nam, and S. U. Lee. Atomistic Dynamics Investigation of the Thermomechanical Properties and Li Diffusion Kinetics in ψ-Graphene for LIB Anode Material. ACS Applied Materials and Interfaces, 2018, 10, 42, 36240-36248.
5. S. Thomas, K. M. Ajith, S. U. Lee, and M. C. Valsakumar. Assessment of the Mechanical Properties of Monolayer Graphene Using the Energy and Strain-Fluctuation Methods. RSC Advances, 2018, 8, 27283-27292.
4. S. Thomas, K. M. Ajith, and M. C. Valsakumar. Effect of Ripples on the Finite Temperature Elastic Properties of Hexagonal Boron Nitride Using Strain-Fluctuation Method. Superlattices and Microstructures, 2017, 111, 360-372.
3. S. Thomas, K. M. Ajith, and M. C. Valsakumar. Empirical Potential Influence and Effect of Temperature on the Mechanical Properties of Pristine and Defective Hexagonal Boron Nitride. Materials Research Express, 2017, 4, 065005.
2016-2015
2. S. Thomas, K. M. Ajith, and M. C. Valsakumar. Directional Anisotropy, Finite Size Effect and Elastic Properties of Hexagonal Boron Nitride. Journal of Physics: Condensed Matter, 2016, 28, 295302.
1. S. Thomas, K. M. Ajith, S. Chandra, and M. C. Valsakumar. Temperature-Dependent Structural Properties and Bending Rigidity of Pristine and Defective Hexagonal Boron Nitride. Journal of Physics: Condensed Matter, 2015, 27, 315302.
Peer-Reviewed Conference Proceedings
3. S. Thomas, M. S. Mrudul, K. M. Ajith and M. C. Valsakumar. Young’s Modulus of Defective Graphene Sheet from Intrinsic Thermal Vibrations. Journal of Physics: Conference Series, 2016, 759, 012048.
2. S. Thomas, K. M. Ajith and M. C. Valsakumar. Structural Analysis of Graphene and h-BN: A Molecular Dynamics Approach. AIP Conference Proceedings, 2016, 1728, 020608.
1. S. Thomas and K. M. Ajith. Molecular Dynamics Simulation of the Thermo-mechanical Properties of Monolayer Graphene Sheet. Procedia Materials Science, 2014, 5C, pp. 489-498.