Publications

PUBLICATIONS INTERNATIONAL JOURNALS (SCI Journals)

1. Rahulkumar P. Jadav, Jaykumar Jasani, Yogesh Sonvane, Deobrat Singh, and Rajeev Ahuja. "Temperature-driven thermoelectric transition in orthorhombic-ZrS2 monolayer via first-principles analysis." International Journal of Modern Physics B (2025). (Impact Factor: 2.60).

2. Anumeet Kaur, Arkaprava Das, Trilokchand L. Kumavat, Wei-Hsiang Huang, Surbhi Gupta, Joseph Vimal Vas, Chi-Liang Chen, Asokan Kandasami, Deobrat Singh, and Yogesh Sonvane. "Enhancement of ferroelectric polarization in Sm-doped BaFe0. 2Ti0. 8O3 ceramics." Journal of Physics: Condensed Matter (2025). (Impact Factor: 2.30).

3. Deobrat Singh, Nabil Khossossi, Raquel Lizárraga, and Yogesh Sonvane. "Theoretical prediction of a high-performance two-dimensional type-II MoSi2N4/As vdW heterostructure for photovoltaic solar cells." Renewable Energy (2024). (Impact Factor: 9.0).

4.  Deobrat Singh, Nisha Singh, and Yogesh Sonvane. "Electrocatalytic mechanism for overall water splitting to produce sustainable hydrogen by 2D Janus MoSH monolayer." npj 2D Materials and Applications (2024). (Impact Factor: 9.10).

5. Rahulkumar P Jadav, Deobrat Singh, Rajeev Ahuja, Yogesh Sonvane, Harnessing MBene termination for superior anode interfaces in Li/Ca-ion batteries, Journal of Energy Storage, 2024. (Impact Factor: 8.90).

6. Shaikh Sheeran Naser, Abha Gupta, Anmol Choudhury, Anu Yadav, Adrija Sinha, Apoorv Kirti, Deobrat Singh, Małgorzata Kujawska, Nagendra Kumar Kaushik, Aishee Ghosh, Sriparna De, Suresh K Verma, Biophysical translational paradigm of polymeric nanoparticle: Embarked advancement to brain tumor therapy, Biomedicine & Pharmacotherapy, 2024. (Impact Factor: 6.90).

7.  Trilokchand L. Kumavat, Radha N Somaiya, Deobrat Singh, Yogesh Sonvane, 2D SiP Nanosheets as Efficient and Multi-Time Reversible Nanosensor for Nitrogen-Containing Gases, ACS Applied Nano Materials, 2024. (Impact Factor: 5.30).

8.   Rahulkumar P. Jadav, Deobrat Singh, Rajeev Ahuja, and Yogesh Sonvane, Fluorine-Terminated MXene as an Anode Material for Dual-Ion(Ca2+/Mg2+) Batteries with Rapid Diffusion Mobility, The Journal of Physical Chemistry C, 2024. (Impact Factor: 3.30).

9.  Utsa Saha, Puja Kumari, Aishee Ghosh, Adrija Sinha, Snehashmita Jena, Apoorv Kirti, Abha Gupta, Anmol Choudhury, Faizan Zareen Simnani, Aditya Nandi, Rudra Narayan Sahoo, Shalini Singh, Richa Mishra, Nagendra Kumar Kaushik, Deobrat Singh, Mrutyunjay Suar, Suresh K Verma, Detrimental consequences of micropolymers associated plasticizers on endocrinal disruption." Materials Today Bio 27 (2024): 101139. (Impact Factor: 8.70).

10. Ankita Mohanty, Swadheena Patro, Ealisha Jha, Paritosh Patel, Aditya Nandi, Adrija Sinha, Shaikh Sheeran Naser, Antarikshya Das, Pritam Kumar Panda, Prabhat Kumar Rout, Richa Mishra, Nagendra Kumar Kaushik, Deobrat Singh, Mrutyunjay Suar, Suresh K Verma, Molecular insights to in vitro biocompatibility of endodontic Pulpotec with macrophages determined by oxidative stress and apoptosis." Biomedicine & Pharmacotherapy 176 (2024): 116921. (Impact Factor: 6.90).

11. Zobia Ayreen, Uzma Khatoon, Apoorv Kirti, Adrija Sinha, Abha Gupta, Sudakshya S Lenka, Anu Yadav, Rupali Mohanty, Shaikh Sheeran Naser, Richa Mishra, Raghuraj Singh Chouhan, Shailesh Kumar Samal, Nagendra Kumar Kaushik, Deobrat Singh, Mrutyunjay Suar, Suresh K Verma, Perilous paradigm of graphene oxide and its derivatives in biomedical applications: Insight to immunocompatibility." Biomedicine & Pharmacotherapy 176 (2024): 116842. (Impact Factor: 6.90).

12. Aishee Ghosh, Sonal Singh, Utsa Saha, Snehasmita Jena, Faizan Zareen Simnani, Dibyangshee Singh, Abha Gupta, Aditya Nandi, Adrija Sinha, Tanmaya Nayak, Prabhat Kumar Rout, Pritam Kumar Panda, Deobrat Singh, Vishakha Raina, Suresh K Verma, Proximal discrepancies in intrinsic atomic interaction determines comparative in vivo biotoxicity of Chlorpyrifos and 3, 5, 6-trichloro-2-pyridinol in embryonic zebrafish." Science of the Total Environment 913 (2024): 169780. (Impact Factor: 8.20).

13. Suresh K Verma, Aditya Nandi, Adrija Sinha, Paritosh Patel, Swabhiman Mohanty, Ealisha Jha, Snehasmita Jena, Puja Kumari, Aishee Ghosh, Ivan Jerman, Raghuraj Singh Chouhan, Ateet Dutt, Shailesh Kumar Samal, Yogendra Kumar Mishra, Rajender S Varma, Pritam Kumar Panda, Nagendra Kumar Kaushik, Deobrat Singh, Mrutyunjay Suar, The posterity of Zebrafish in paradigm of in vivo molecular toxicological profiling, Biomedicine & Pharmacotherapy 171 (2024): 116160. (Impact Factor: 6.90).

14. Hardipinh Mahida, Abhishek Patel, Deobrat Singh, Yogesh Sonvane, Pankajsinh Thakor, Exploring the Potential of Substituted and Defected Magnesium Dichloride Monolayers for Optoelectronic Applications, (2024), ACS Applied Electronic Materials,  (Impact Factor: 4.70).

15. Nabil Khossossi, Deobrat Singh, Ismail Essaoudi, Rajeev Ahuja, Abdelmajid Ainane, Unveiling the catalytic potential of two-dimensional boron nitride in lithium-sulfur batteries, (2023), Chemical Engineering Journal, (Impact Factor: 15.10).

16. Suresh K Verma, Aditya Nandi, Faizan Zarreen Simnani, Dibyangshee Singh, Adrija Sinha, Shaikh Sheeran Naser, Jyotirmayee Sahoo, Sudakshya S Lenka, Pritam Kumar Panda, Ateet Dutt, Nagendra Kumar Kaushik, Deobrat Singh, Mrutyunjay Suar, In silico nanotoxicology: The computational biology state of art for nanomaterial safety assessments, (2023), Materials & Design, (Impact Factor: 9.417).

17. Nirmal Kumar Mohakud, Rakesh Kumar Panda, Dibyangshee Singh, Saumya Darshana Patra, Faizan Zarreen Simnani, Adrija Sinha, Aditya Nandi, Ealisha Jha, Sarita Singh, Nagendra Kumar Kaushik, Pritam Kumar Panda, Deobrat Singh, Suresh K Verma, Mrutyunjay Suar, Intrinsic insights to antimicrobial effects of Nitrofurantoin to multi drug resistant Salmonella enterica serovar Typhimurium ms202, (2023), Biomedicine & Pharmacotherapy, (Impact Factor: 7.5).

18. Shashwat Singh, Deobrat Singh, Rajeev Ahuja, Maximilian Fichtner, Prabeer Barpanda,   Eldfellite NaV(SO4)2 as a versatile cathode insertion host for Li-ion and Na-ion batteries, 2023, Journal of Materials Chemistry A, (Impact Factor: 14.511).

19. Deobrat Singh, Vivekanand Shukla, Nabil Khossossi, Per Hyldgaard, and Rajeev Ahuja, Stability of and conduction in single-walled Si2BN nanotubes, 2022, Phys. Rev. Materials, (Impact Factor: 3.980).

20. Ritambhara Gond, Shashwat Singh, Xiaofeng Zhao, Deobrat Singh, Rajeev Ahuja, Maximilian Fichtner, and Prabeer Barpanda,     Pyrophosphate Na2CoP2O7 Polymorphs as Efficient Bifunctional Oxygen Electrocatalysts for Zinc–Air Batteries, 2022, ACS Appl. Mater. Interfaces, (Impact Factor: 10.383).

21. Anumeet Kaur, Deobrat Singh, Arkaprava Das, Asokan K., Chi-Liang Chen, Indu B. Mishra, Rajiv Ahuja,  Spin and valence variation in cobalt doped barium strontium titanate ceramics, 2022, Phys. Chem. Chem. Phys., (Impact Factor: 3.945).

22. Nabil Khossossi, Deobrat Singh, Wei Luo, Rajeev Ahuja,      Strong Optical Excitation and High Thermoelectric Performance in 2D Holey-Phosphorene Monolayer, 2022,     Energy Technology, (Impact Factor: 4.149).

23. Abhishek Patel, Deobrat Singh, Yogesh Sonvane, P.B. Thakor, Rajeev Ahuja, Optoelectronic properties of 2D van der Waals heterostructure As/PtS2 by first-principles calculations, 2022, Materials Today: Proceedings.

24. Moussa Kibbou, Zakaryae Haman, Nabil Khossossi, Deobrat Singh, Ismail Essaoudi, Abdelmajid Ainane, Rajeev Ahuja, Probing the electronic, optical and transport properties of halide double perovskites Rb2InSb(Cl,Br)6 for solar cells and thermoelectric applications, 2022,    Journal of Solid State Chemistry, (Impact Factor: 3.656).

25. Nabil Khossossi, Deobrat Singh, Wei Luo, Rajeev Ahuja,      Flexible 3D porous boron nitride interconnected network as a high-performance Li-and Na-ion battery electrodes, 2022,          Electrochimica Acta, (Impact Factor: 7.336).

26. Pratigya Sharma, Deobrat Singh, Manickam Minakshi, Saleha Quadsia, Rajeev Ahuja, Activation-Induced Surface Modulation of Biowaste-Derived Hierarchical Porous Carbon for Supercapacitors, 2022,    ChemPlusChem, (Impact Factor: 3.210).

27. Pushkar Mishra, Deobrat Singh, Yogesh Sonvane, Rajeev Ahuja,    Bifunctional catalytic activity of 2D boron monochalcogenides BX (X = S, Se, Te),  Materials Today Energy, (Impact Factor: 9.257).

28. Rahulkumar P. Jadav, Pushkar Mishra, Sandip Kumavat, Deobrat Singh,  Rajeev Ahuja, Yogesh Sonvane,     Structural Stability and Electronic Properties of 2D MXene Hf3C2F2 Monolayer by Density Functional Theory Approach, 2022,    Biointerface Research in Applied Chemistry, (Impact Factor: 0.247).

29. Zakaryae Haman, Nabil Khossossi, Moussa Kibbou, Ilyas Bouziani, Deobrat Singh, Ismail Essaoudi, Abdelmajid Ainane, and Rajeev Ahuja, Janus Aluminum Oxysulfide Al2OS: A promising 2D direct semiconductor photocatalyst with strong visible light harvesting, 2022, Applied Surface Science, (Impact Factor: 6.707).

30. Nabil Khossossi, Wei Luo, Zakaryae Haman, Deobrat Singh, Ismail Essaoudi, Abdelmajid Ainane, and Rajeev Ahuja, Revealing the superlative electrochemical properties of o-B2N2 monolayer in Lithium/Sodium-ion batteries, 2022, Nano Energy, (Impact Factor: 17.881).

31. Deobrat Singh, Nabil Khossossi, Wei Luo, Abdelmajid Ainane, and Rajeev Ahuja, 2D Janus and non-Janus diamanes with an in-plane negative Poisson's ratio for energy applications,2022, Materials Today Advances, (Impact Factor: 7.579).

32. Anirudha Ghosh, Deobrat Singh, T. Aramaki, Qingge Mu, V. Borisov, Y. Kvashnin, G. Haider, M. Jonak, D. Chareev, S. A. Medvedev, R. Klingeler, M. Mito, E. H. Abdul-Hafidh, J. Vejpravova, M. Kalbàč, R. Ahuja, Olle Eriksson, and Mahmoud Abdel-Hafiez, Exotic magnetic and electronic properties of layered CrI3 single crystals under high pressure, 2022, Phys. Rev. B,  (Impact Factor: 4.036)

33. Deobrat Singh and Rajeev Ahuja, Two-Dimensional Perovskite/HfS2 van der Waals Heterostructure as an Absorber Material for Photovoltaic Applications, 2022, ACS Appl. Energy Mater., (Impact Factor: 6.024)

34. H. R. Mahida, Abhishek Patel, Deobrat Singh, Yogesh Sonvane, Sanjeev K. Gupta, P. B. Thakor and Rajeev Ahuja, First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer, Superlattices and Microstructures, 2021 (Impact Factor: 2.658)

35. Pritam Kumar Panda, Deobrat Singh, Mateus Henrique Köhler, Douglas Duarte de Vargas, Zhong Lin Wang, Rajeev Ahuja, Contact Electrification through Interfacial Charge Transfer: A Mechanistic Viewpoint on Solid-liquid interface, Nanoscale Adv., 2021, (Impact Factor: 4.553)

36. Shashank Mishra, Erwann Jeanneau, Liang Tian, Ioana Nuta, Elisabeth Blanquet, Deobrat Singh, Rajeev Ahuja, Catherine Marichy, Stéphane Daniele, Asymmetry-Induced Redistribution in Sn(IV)-Ti(IV) Heterobimetallic Alkoxide Precursors and its Impact on Thin Films Deposition by MOCVD, 2021, Cryst. Growth Des, Accepted (Impact Factor: 4.076)

37. Deobrat Singh and Rajeev Ahuja, Theoretical Prediction of a Bi-Doped b-Antimonene Monolayer as a Highly Efficient Photocatalyst for Oxygen Reduction and Overall Water Splitting, 2021, ACS Appl. Mater. Interfaces, (Impact Factor: 9.229)

38.  Deobrat Singh and Rajeev Ahuja, Polypeptoid Material as an Anchoring Material for Li–S Batteries, 2021, ACS Appl. Energy Mater., (Impact Factor: 6.024)

39. Puspamitra Panigrahi, Muhammad Sajjad, Deobrat Singh, Tanveer Hussain, J. Andreas Larsson, Rajeev Ahuja, and Nirpendra Singh, Two-Dimensional Nitrogenated Holey Graphene (C2N) Monolayer Based Glucose Sensor for Diabetes Mellitus, 2021, Appl. Surf. Sci., (Impact Factor: 6.707)

40. Devendra Negi, Deobrat Singh, Rajeev Ahuja & Peter A. van Aken, Coexisting commensurate and incommensurate charge ordered phases in CoO, 2021, Sci. Rep., (Impact Factor: 4.379)

41. Anumeet Kaur, Deobrat Singh, Arkaprava Das, Surinder Singh, K. Asokan, Lakhwant Singh, Indu B. Mishra & Rajeev Ahuja, Correlation between reduced dielectric loss and charge migration kinetics in NdFeO3 modified Ba0.7Sr0.3TiO3 ceramics, 2021, J. Mater. Sci. Mater, (Impact Factor: 2.478)

42.  Chinnasamy Murugesan, Sathiya Priya Panjalingam, Shubham Lochab, Rajeev Kumar Rai, XiaoFeng Zhao, Deobrat Singh, Rajeev Ahuja, and Prabeer Barpanda, Cobalt tetraphosphate as an efficient bifunctional electrocatalyst for hybrid sodium-air batteries, 2021, Nano Energy, (Impact Factor: 17.881)

43. Nabil Khossossi, Deobrat Singh, Amitava Banerjee, Wei Luo, Ismail Essaoudi, Abdelmajid Ainane, and Rajeev Ahuja, High-Specific-Capacity and High-Performing Post-Lithium-Ion Battery Anode over 2D Black Arsenic Phosphorus, 2021, ACS Appl. Energy Mater., (Impact Factor: 6.024)

44.  Nilesh Vats, Devendra S. Negi, Deobrat Singh, Wilfried Sigle, Sabine Abb, Suman Sen, Sven Szilagyi, Hannah Ochner, Rajeev Ahuja, Klaus Kern, Stephan Rauschenbach, Peter A. van Aken, Catalyzing Bond-Dissociation in Graphene via Alkali-Iodide Molecules, 2021, Small, (Impact Factor: 13.281)

45. Radha N Somaiya, Deobrat Singh, Yogesh Sonvane, Sanjeev K. Gupta and Rajeev Ahuja, Potential SiX (X = N, P, As, Sb, Bi) homo-bilayers for visible-light photocatalyst applications, 2021, Catal. Sci. Technol., (Impact Factor: 6.119)

46. Deobrat Singh, Sanjeev K. Gupta, Tanveer Hussain, Yogesh Sonvane, P. N. Gajjar, and Rajeev Ahuja, Antimonene Allotropes α- and β-Phases as Promising Anchoring Materials for Lithium–Sulfur Batteries, 2021, Energy & Fuels, (Impact Factor: 3.605)

47. Deobrat Singh and Rajeev Ahuja, Dimensionality effects in high‐performance thermoelectric materials: Computational and experimental progress in energy harvesting applications, 2021, Wiley Interdiscip. Rev. Comput. Mol., (Impact Factor: 25.113)

48. Zakaryae Haman, Nabil Khossossi, Moussa Kibbou, Ilyas Bouziani, Deobrat Singh, Ismail Essaoudi, Abdelmajid Ainane, Rajeev Ahuja, Computational identification of efficient 2D Aluminium chalcogenides monolayers for optoelectronics and photocatalysts applications, Applied Surface Science. 2021, 149561. (Impact Factor: 6.182)

49. H. R. Mahida, Deobrat Singh, Yogesh Sonvane, Sanjeev K. Gupta, P. B. Thakor and Rajeev Ahuja, Hydrogenation and oxidation enhanced the thermoelectric performance of Si2BN monolayer, New J. Chem., 2021 (Impact Factor: 3.288)

50. Deobrat Singh and Rajeev Ahuja, Highly sensitive gas sensing material for environmentally toxic gases based on Janus NbSeTe monolayer, Nanomaterials, 2020, (Impact Factor: 4.32)

51. Pratigya Sharma, Manickam Minakshi Sundaram, Deobrat Singh, Rajeev Ahuja, A Highly Energetic and Stable Gadolinium/Bismuth Molybdate with a Fast-Reactive Species, Redox Mechanism of Aqueous Electrolyte, ACS Appl. Energy Mater., 2020 (Impact Factor: 4.473)

52. Deobrat Singh, Vivekanand Shukla, Nabil Khossossi, Abdelmajid Ainane, and Rajeev Ahuja, Harnessing the unique properties of MXenes for advanced rechargeable batteries, Journal of Physics: Energy, 2020

53.  Deobrat Singh, Sanjeev Kumar Gupta, Nicola Seriani, Igor Lukačević, Yogesh Sonvane, P N Gajjar and Rajeev Ahuja, Mechanism of formaldehyde and formic acid formation on (101)-TiO2@Cu4 system through CO2 hydrogenation, Sustainable Energy Fuels, 2020, (Impact Factor: 5.5)

54. Deobrat Singh, Muhammad Sajjad, J. Andreas Larsson, and Rajeev Ahuja, Promising high-temperature thermoelectric response of bismuth oxybromide, Results in Physics, 2020 (Impact Factor: 4.02)

55. Deobrat Singh, Nabil Khossossi, Abdelmajid Ainane, and Rajeev Ahuja, Modulation of 2D GaS/BTe vdW heterostructure as an efficient HER catalyst under external electric field influence, Catalysis Today, 2020 (Impact Factor: 5.9)

56. Pushkar Mishra, Deobrat Singh, Yogesh Sonvane, and Rajeev Ahuja, Excitonic effects in the optoelectronic properties of graphene-like BC monolayer, Optical Materials, 2020 (Impact Factor: 2.78)

57.  Xiaoyong Yang, Deobrat Singh, and Rajeev Ahuja, Recent Advancements and Future Prospects in Ultrathin 2D Semiconductor-Based Photocatalysts for Water Splitting, Catalysts, 2020 (Impact Factor: 3.52)

58. Abhishek Patel, Deobrat Singh, Yogesh Sonvane, P. B. Thakor, and Rajeev Ahuja, High thermoelectric performance in two dimensional Janus monolayer material WS-X (X=Se, Te), ACS Appl. Mater. Interfaces, 2020 (Impact Factor: 8.758)

59. Arkaprava Das, Deobrat Singh, Anumeet Kaur, C. P. Saini, D. Kanjilal, C. Balasubramanian, Joydeep Ghosh, Rajeev Ahuja, Temperature dependent phonon dynamics study for solgel derived pure and Sn doped CdO thin films, J. Phys. Chem. C, 2020 (Impact Factor: 4.189)

60. Deobrat Singh, Pritam Kumar Panda, Yogendra Kumar Mishra, Rajeev Ahuja, Van der Waals induced molecular recognition of canonical DNA nucleobases on a 2D GaS monolayer, Phys. Chem. Chem. Phys, 2020 (Impact Factor: 3.43)

61. Pushkar Mishra, Deobrat Singh, Yogesh Sonvane, Rajeev Ahuja, Two-dimensional boron monochalcogenide monolayer for thermoelectric material, Sustain. Energy Fuels, 2020 (Impact Factor: 5.503)

62. Xiaoyong Yang, Deobrat Singh, Zhitong Xu, Rajeev Ahuja, Sensing the polar molecules MH 3 (M= N, P, or As) with a Janus NbTeSe monolayer, New J. Chem., 2020 (Impact Factor: 3.288)

63. Deobrat Singh, Pritam Kumar Panda, Nabil Khossossi, Yogendra Kumar Mishra, Abdelmajid Ainane, Rajeev Ahuja, Impact of edge structures on interfacial interactions and efficient visible-light photocatalytic activity of metal–semiconductor hybrid 2D materials, Catal. Sci. Technol., 2020 (Impact Factor: 5.72)

64. Tanveer Hussain, Muhammad Sajjad, Deobrat Singh, Hyeonhu Bae, Hoonkyung Lee, J Andreas Larsson, Rajeev Ahuja, Amir Karton, Sensing of volatile organic compounds on two-dimensional nitrogenated holey graphene, graphdiyne, and their heterostructure, Carbon, 2020 (Impact Factor: 7.60)

65. Xiaofeng Zhao, Xiaoyong Yang, Deobrat Singh, Pritam Kumar Panda, Wei Luo, Yuxiang Li, Rajeev Ahuja, Strain-Engineered Metal-Free h-B2O Monolayer as a Mechanocatalyst for Photocatalysis and Improved Hydrogen Evolution Reaction, J. Phys. Chem. C, 2020 (Impact Factor: 4.189)

66.  Pushkar Mishra, Deobrat Singh, Yogesh Sonvane, Rajeev Ahuja, Enhancement of hydrogen storage capacity on co-functionalized GaS monolayer under external electric field, Int. J. Hydrog. Energy, 2020 (Impact Factor: 4.939)

67.  XiaoFeng Zhao, Pritam Kumar Panda, Deobrat Singh, XiaoYong Yang, Yogendra Kumar Mishra, Rajeev Ahuja, 2D g-C3N4 monolayer for amino acids sequencing, Appl. Surf. Sci., 2020 (Impact Factor: 5.20)

68. Pushkar Mishra, Deobrat Singh, Yogesh Sonvane, Rajeev Ahuja, Metal-functionalized 2D boron sulfide monolayer material enhancing hydrogen storage capacities, J. Appl. Phys., 2020 (Impact Factor: 2.328)

69. Sweta Gahlot, Erwann Jeanneau, Deobrat Singh, Pritam Kumar Panda, Yogendra Kumar Mishra, Rajeev Ahuja, Gilles Ledoux, Shashank Mishra, Molecules versus Nanoparticles: Identifying a Reactive Molecular Intermediate in the Synthesis of Ternary Coinage Metal Chalcogenides, Inorg. Chem., 2020 (Impact Factor: 4.85)

70. T Kaewmaraya, L Ngamwongwan, P Moontragoon, W Jarernboon, Deobrat Singh, Rajeev Ahuja, A Karton, T Hussain, Novel green phosphorene as a superior chemical gas sensing material, J. Hazard. Mater., 2020, (Impact Factor: 9.038)

71. Nabil Khossossi, Pritam Kumar Panda, Deobrat Singh, Vivekanand Shukla, Yogendra Kumar Mishra, Ismail Essaoudi, Abdelmajid Ainane, Rajeev Ahuja, Rational Design of 2D h-BAs Monolayer as Advanced Sulfur Host for High Energy Density Li–S Batteries, ACS Appl. Energy Mater., 2020 (Impact Factor: 4.473)

72. Deobrat Singh, Vivekanand Shukla, Rajeev Ahuja, Optical excitations and thermoelectric properties of two-dimensional holey graphene, Phys. Rev. B, 2020 (Impact Factor: 3.575)

73. Nabil Khossossi, Deobrat Singh, Abdelmajid Ainane, Rajeev Ahuja, Recent progress of defect chemistry on 2D materials for advanced battery anodes, Chem.: Asian J, 2020 (Impact Factor: 4.056)

74. Abhishek Patel, Deobrat Singh, Yogesh Sonvane, PB Thakor, Rajeev Ahuja, Bulk and monolayer As2S3 as promising thermoelectric material with high conversion performance, Comput. Mater. Sci., 2020 (Impact Factor: 2.863)

75. Sweta Gahlot, Frederic Dappozze, Deobrat Singh, Rajeev Ahuja, Luis Cardenas, Laurence Burel, David Amans, Chantal Guillard and Shashank Mishra, Room-temperature conversion of Cu2-xSe to CuAgSe nanoparticles to enhance photocatalytic performance of its composites with TiO2, Dalton Trans., 2020, (Impact Factor: 4.05)

76.  Deobrat Singh, Vivekanand Shukla, Pritam Kumar Panda, Yogendra K Mishra, Horst-Gunter Rubahn, Rajeev Ahuja, Carbon-Phosphide Monolayer with High Carrier Mobility and Perceptible IV Response for Superior Gas Sensing, New J. Chem., 2020. (Impact Factor: 3.07)

77. Recep Yuksel, Onur Buyukcakir, Pritam Kumar Panda, Sun Hwa Lee, Yi Jiang, Deobrat Singh, Sandra Hansen, Rainer Adelung, Yogendra Kumar Mishra, Rajeev Ahuja, Rodney S. Ruoff, Necklace‐like Nitrogen‐Doped Tubular Carbon 3D Frameworks for Electrochemical Energy Storage, Advanced Functional Materials. 2020, 1909725. (Impact Factor: 15.621)

78. Arkaprava Das, Deobrat Singh, C. P. Saini, Rajeev Ahuja, Anumeet Kaurc and Sergei Aliukov, Orbital hybridization-induced band offset phenomena in NixCd1−xO thin films, Nanoscale, 2020,12, 669-686. (Impact Factor: 6.97)

79. V. R. Patel, Radha N Somaiya, Shivam Kansara, Deobrat Singh, Nishant Prajapati and Yogesh Sonvane, Sanjeev Gupta, P. B. Thakor, Structural and Electrical Properties of CeO2 Monolayers using First-Principles Calculations, Solid State Communications, 2020, 307, 113801. (Impact Factor: 1.433)

80. H. R. Mahida, Deobrat Singh, Yogesh Sonvane, P. B. Thakor, Rajeev Ahuja, and Sanjeev K. Gupta, The influence of edge structure on the optoelectronic properties of Si2BN quantum dot, J. Appl. Phys., 2019, 126, 233104. (Impact Factor: 2.328)

81.  Deobrat Singh, Sudip Chakraborty, Rajeev Ahuja, Emergence of Si2BN Monolayer as Efficient HER Catalyst under Co-functionalization Influence, ACS Appl. Energy Mater. 2019, 2, 12. (Impact Factor: 4.473)

82. Deobrat Singh, Sanjeev K.Gupta, Haiying He, Yogesh Sonvane, First-principles Study of the Electronic, Magnetic and Optical Properties of Fe3Se4 in its Monoclinic Phase, Journal of Magnetism and Magnetic Materials, 2019, 166157. (Impact Factor: 2.683)

83.  Deobrat Singh, Sanjeev K. Gupta, Igor Lukačević, Matko Mužević, Yogesh Sonvane and Rajeev Ahuja, Effect of electric field on optoelectronic properties of indiene monolayer for photoelectric nanodevices, Scientific Reports, 2019, 9, 17300. (Impact Factor: 4.525)

84. Devendra Singh Negi, Deobrat Singh, Peter A. van Aken, and R. Ahuja, Spin-entropy induced thermopower and spin-blockade effect in CoO, Phys. Rev. B, 2019, 100, 144108. (Impact Factor: 3.736)

85. Xiaoyong Yang, Deobrat Singh, Zhitong Xu, Ziwei Wang and Rajeev Ahuja, An emerging Janus MoSeTe material for potential applications in optoelectronic devices, J. Mater. Chem. C, 2019,7, 12312-12320. (Impact Factor: 6.641)

86. Deobrat Singh and Rajeev Ahuja, “Enhanced Optoelectronic and Thermoelectric Properties by Intrinsic Structural Defects in Monolayer HfS2” ACS Appl. Energy Mater. 2019, 2, 9, 6891-6903. (Impact Factor: 4.473)

87. Arkaprava Das, C. P. Saini, Deobrat Singh, R. Ahuja, Anumeet Kaur, Sergei Aliukov, D. Shukla and F. Singh “High temperature-mediated rocksalt to wurtzite phase transformation in cadmium oxide nanosheets and its theoretical evidence” Nanoscale, 2019,11, 14802-14819. (Impact Factor: 6.97)

88.  Prabal Dev Bhuyan, Deobrat Singh, Yogesh Sonvane, PN Gajjar, Sanjeev K Gupta.  “Structural, vibrational and optoelectronic properties of buckled metallic FeGe monolayer” Superlattices and Microstructures, 2019. (Impact Factor: 2.385)

89. T Hussain, Deobrat Singh, Sanjeev K Gupta, A Karton, Yogesh Sonvane, Rajeev Ahuja. “Efficient and selective sensing of nitrogen-containing gases by Si2BN nanosheets under pristine and pre-oxidized conditions” Applied Surface Science, 2019, 775-780. (Impact Factor: 4.439)

90. Sandip Rohidas Kumavat, Yogesh Sonvane, Deobrat Singh, Sanjeev Kumar Gupta. “2D CH3NH3PbI3 with High Efficiency and Superior Carrier Mobility: A Theoretical Study” The Journal of Physical Chemistry C, 2019. (Impact Factor: 4.309)

91.  Deobrat Singh, Sanjeev K Gupta, Yogesh Sonvane, Tanveer Hussain, Rajeev Ahuja. “Achieving ultrahigh carrier mobilities and opening the band gap in two-dimensional Si2BN” Physical Chemistry Chemical Physics, 2018, 21716-21723. (Impact Factor: 3.567)

92.  Prabal Dev Bhuyan, Sanjeev K. Gupta, Deobrat Singh, Yogesh Sonvane, P. N. Gajjar. “Electronic, Magnetic and Optical Properties of 2D Metal Nanolayers: A DFT Study.” Metals and Mater. Internat., 2018, 1-9. (Impact Factor: 1.647)

93. Deobrat Singh, S. Kansara, S. K. Gupta, and Y. Sonvane. “Single-layer of Carbon-Phosphide as a High Performance for Optoelectronic Devices.” J. Mater. Sci., 2018, 53(11), 8314-27. (Impact Factor: 3.442)

94. Kavita Pandey, Deobrat Singh, Sanjeev Kumar Gupta, Pankaj Yadav, Yogesh Sonvane, Igor Lukačević, Manjeet Kumar, Manoj Kumar, Rajeev Ahuja, “Improving electron transport in the hybrid perovskite solar cells using CaMnO3-based buffer layer” Nano Energy, 2018, 45, 287-297. (Impact Factor: 15.548)

95. Deobrat Singh, Sanjeev K Gupta, Yogesh Sonvane, Satyaprakash Sahoo, “Modulating the electronic and optical properties of monolayer arsenene phases by organic molecular doping” Nanotechnology, 2017, 28(49), 495202. (Impact Factor: 3.399)

96. Deobrat Singh, Sanjeev K. Gupta, Yogesh Sonvane, and Rajeev Ahuja. "High performance material for hydrogen storage: Graphenelike Si2BN solid." Int. J. Hydrogen Energy, 2017, 42, 22942-22952. (Impact Factor: 4.084)

97. Shivam Kansara, Deobrat Singh, Sanjeev K. Gupta and Yogesh Sonvane, “Ab Initio Investigation of Vibrational, Optical Properties and Thermodynamics of Yttrium Arsenide.” J. Electron. Mater., 2017, 46, 5670–5676. (Impact Factor: 1.676)

98.  Prabal Dev Bhuyan, Deobrat Singh, Shivam Kansara, Pritam Yadav, Sanjeev K. Gupta, Yogesh Sonvane, Sanjeeb K. Rout, and Ela Sinha, Experimental and theoretical analysis of electronic and optical properties of MgWO4, J. Mater. Sci., 2017, 52, 4934–4943. (Impact Factor: 3.442)

99. Deobrat Singh, Yogesh Sonvane, Shivam Kansara, and P. B. Thakor. "Thermal Conductivity and Thermoelectric Power of Some Transition Metals in Liquid Phase." Adv. Sci. Lett., 2016, 22(11), 3944-3947. (Impact Factor: 1.253)

100. Yogesh Sonvane, Deobrat Singh, Sanjeev K. Gupta and Shivam Kansara, “Temperature & Size Dependent Thermal Conductivity of Graphene Nanoribbons Description for Phonon Dispersion and Polarization” Adv. Sci. Lett., 2016, 22(11), 3916-3918. (Impact Factor: 1.253)

101. H. R. Mahida, Deobrat Singh, Yogesh Sonvane, Sanjeev K. Gupta, and P. B. Thakor, “MgF2 Monolayer as an Anti-Reflecting Material” Solid State Commun., 2016, 252, 22-28. (Impact Factor: 1.433)

102.  Shivam Kansara, Deobrat Singh, Sanjeev K. Gupta, and Yogesh Sonvane. "Density functional Studies of structural, electronic and vibrational properties of palladium oxide." Solid State Commun., 2016, 245, 36-41. (Impact Factor: 1.433)

103.  Kavita Pandey, Pankaj Yadav, Deobrat Singh, Sanjeev K. Gupta, Yogesh Sonvane, Igor Lukačević, Joondong Kim and Manoj Kumar, “First step to investigate nature of electronic states and transport in flower-like MoS2: Combining experimental studies with computational calculations” Sci. Rep., 2016, 6, 32690. (Impact Factor: 4.525)

104. Sanjeev K. Gupta, Deobrat Singh, Kaptan Rajput and Yogesh Sonvane, “Germanene: New Electronic Gas Sensing Material” RSC Adv., 2016, 6, 102264-102271. (Impact Factor: 3.049)

105.  Deobrat Singh, Sanjeev K. Gupta, Yogesh Sonvane, Ashok Kumar and Rajeev Ahuja, “2D-HfS2 as an efficient Photocatalyst for Water Splitting” Catal. Sci. Technol., 2016, 6, 6605-6614. (Impact Factor: 5.726)

106.  Deobrat Singh, Sanjeev K. Gupta, Yogesh Sonvane and I. Lukačević, “Antimonene: a monolayer material for ultraviolet optical nanodevices” J. Mater. Chem. C, 2016, 4, 6386-6390. (Impact Factor: 6.641)

107. Deobrat Singh, Sanjeev K. Gupta, Igor Lukačević, and Yogesh Sonvane, “Indiene 2D Monolayer: a New Nanoelectronic Material” RSC Adv., 2016, 6, 8006-8014. (Impact Factor: 3.049)

INTERNATIONAL/NATIONAL CONFERENCE PROCEEDINGS

1.    Abhishek Patel, Deobrat Singh, Yogesh Sonvane, P. B. Thakor, and Rajeev Ahuja, Influence of vacancy and adatom defects on the optoelectronic properties of monolayer GeS, AIP Conference Proceedings, 2021.

2. Abhishek Patel, Deobrat Singh, Yogesh Sonvane, P. B. Thakor, Rajeev Ahuja, Impact of stacking on the optoelectronic properties of 2D ZrS2/GaS heterostructure, Materials Today: Proceedings, 2020.

3. H. R. Mahida, Deobrat Singh, Yogesh Sonvane, Rajeev Ahuja, and P. B. Thakor, 2D MgF2 nanosheet as a promising candidate for thermoelectric material, Materials Today: Proceedings, 2020.

4. Pushkar Mishra, Deobrat Singh, Yogesh Sonvane, and Rajeev Ahuja, Revealing the veil of the stability of monolayer boron sulfide upon air and humidity exposure, AIP Conference Proceedings, 2020.

5. Pushkar Mishra, Deobrat Singh, Yogesh Sonvane, Rajeev Ahuja, 2D monolayer boron sulfide as an efficient material for optical nanodevices, AIP Conference Proceedings, 2020.

6. Hardip R. Mahida, Deobrat Singh, Pritam Kumar Panda,  Yogesh Sonvane, P. B. Thakor,       Rajeev Ahuja, Electronic and optical properties of a structural defect in 2D MgF2 monolayer, AIP Conference Proceedings, 2020.

7. Anil Kumar, GR Umapathy, Deobrat Singh, V Harish, HG Rajprakash, Effect on electronic, optical and transport properties of Cu2O and Au doped Cu2O: A DFT investigation, AIP Conference Proceedings, 2019.

8. Pushkar Mishra, Deobrat Singh, Yogesh Sonvane, and Sanjeev K. Gupta, Study of air stability mechanism of 2D boron antimonide, AIP Conference Proceedings, 2019, 2142, 110019.

9. Pushkar Mishra, Deobrat Singh, Yogesh Sonvane, and Sanjeev K. Gupta, Study of stability of 2D boron arsenide in air at atomic level, AIP Conference Proceedings, 2019, 2115, 030156.

10. Sandip Kumavat, Deobrat Singh, Yogesh Sonvane, and Sanjeev K. Gupta, Ab-initio study of strain engineering optical properties of RbPbI3, AIP Conference Proceedings, 2019, 2115, 030154.

11.  Deobrat Singh, Nisha Singh, Sanjeev K Gupta, Yogesh Sonvane, Effect on electronic and optical properties of Frenkel and Schottky defects in HfS2 monolayer, AIP Conference Proceedings, 2018, 1942, 090023.

12. Mohini Ramwala, Deobrat Singh, Sanjeev K. Gupta, Yogesh Sonvane, Metal-Mott Insulator Transition of SrMnO3 by Fluorine Doping, AIP Conference Proceedings, 2017, 1832, 090031.

13.  Sagar Parekh, Deobrat Singh, Sanjeev K. Gupta, Yogesh Sonvane, Structural, electronic and Ferroelectric properties of BaReO3, AIP Conference Proceedings, 2017, 1832, 090033.

14. Deobrat Singh, Sanjeev K. Gupta, Yogesh Sonvane, Effect of oxygen atom on electronic and optical properties of 2D monolayer of PtS2, AIP Conference Proceedings, 2017, 1832, 090024.

15. Sagar Parekh, Mohini Ramwala, Ruchi Rathod, Deobrat Singh, Sanjeev K. Gupta, Yogesh Sonvane, Structural, Electronic and Ferroelectric Properties of BaTcO3, AIP Conference Proceedings, 2017, 1837, 040030.

16. H. R. Mahida, Deobrat Singh, Sanjeev K. Gupta, Yogesh Sonvane, and P. B. Thakor, Electronic and transport properties of fluorite structure of La2Ce2O7, AIP Conference Proceedings, 2017, 1832, 090038.

17. Deobrat Singh, Yogesh Sonvane, and P. B. Thakor, Vibrational Properties of Zr–Ni Metallic Glasses, Materials Today: Proceedings, 2016, 3(9), 3137-3143.

18. Deobrat Singh, Yogesh Sonvane, and P. B. Thakor, Mechanical properties of 4d transition metals in molten state. AIP Conference Proceedings, 2016, 20408, 1728.

19. Pinank Jariwala, Deobrat Singh, Yogesh Sonvane, Sanjeev K. Gupta and P.B. Thakur, First-Principle Study of Structural and Electronic properties of Pyramidal Silicon Nanowire, AIP Conference Proceedings, 2016, 1731, 090042.

20. Deobrat Singh and Yogesh Sonvane, Theoretical investigation of structural and electronic properties of Ultrathin Nickel Nanowire, AIP Conference Proceedings, 2016, 1724, 020134.

21. Deobrat Singh, Sanjeev K. Gupta and Yogesh Sonvane, Structural and Opto-Electronic Properties of 2D AlSb Monolayer, AIP Conference Proceedings, 2016, 1731, 120018.

Book Chapters:

1. Pritam Kumar Panda, Deobrat Singh, and Rajeev Ahuja, Introduction: Background of Computational and Experimental Investigations for Next-Generation Efficient Battery Materials, Next-Generation Materials for Batteries. Melville, New York: AIP Publishing LLC, 2021. 1-1.

2. Pritam Kumar Panda, Deobrat Singh, and Rajeev Ahuja, Organic Batteries: the Route Toward Sustainable Electrical Energy Storage Technologies, Next-Generation Materials for Batteries. Melville, New York: AIP Publishing LLC, 2021. 3-1.

3. Deobrat Singh, and Rajeev Ahuja, Graphene-Based Anode Materials for Li and Na Batteries, Next-Generation Materials for Batteries. Melville, New York: AIP Publishing LLC, 2021. 5-1.

4. Deobrat Singh, and Rajeev Ahuja, Van der Waals Heterostructure-Based Anode Materials, Next-Generation Materials for Batteries. Melville, New York: AIP Publishing LLC, 2021. 8-1.