Publications

Journal Publication:

1.  N. B. Singh, R. Mondal, J. Deb, D. Paul, U. Sarkar “DFT Studies of van der Waals Heterostructures Comprised of MoSi2P4 and BAs Monolayers for Solar Cell Applications” ACS Applied Nano Materials 7 (2024) 6704–6711.  

2. J. Deb, L. Saikia, K. D. Dihingia, G. N. Sastry “ChatGPT in the Material Design: Selected Case Studies to Assess the Potential of ChatGPT” Journal of Chemical Information and Modeling 64 (2024) 799-811.  

3. N. Barman, J. Deb, U. Sarkar “Favipiravir drug molecule adsorbed graphyne as a promising drug delivery vehicle for anti-viral treatment” Applied Surface Science 640 (2023) 158473. 

4. P. Basyach, J. Deb, S. Sk, U. Pal, M. Gogoi, G. N. Sastry, L. Saikia, “Controlled Ni doping on g-C3N4/CuWO4 Photocatalyst for Improved Hydrogen Evolution” Physical Chemistry Chemical Physics 25 (2023) 23033-23046.

5. J. Deb, A. Kundu, N. Garg, U. Sarkar, B. Chakraborty “Copper Decorated Graphyne as a Promising Nanocarrier for Cisplatin Anti-cancer Drug: A DFT Study” Applied Surface Science 622 (2023) 156885. 

6. J. Deb, R. Majidi, U. Sarkar, “Bilayer CdS Structure: A Promising Candidate for Photocatalytic and Optoelectronic Applications” ACS Applied Optical Materials 1 (2022) 201-208.  

7. J. Deb, R. Ahuja, U. Sarkar, “Two-Dimensional Pentagraphyne as High Performance Anode Material for Li/Na-Ion Rechargeable Batteries” ACS Applied Nano Materials 5 (2022) 10572–10582. 

8.  J. Deb, R. Mondal, S. Mukherjee, U. Sarkar “Thermoelectric properties of pentagraphene” Physica B 641 (2022) 414091.

9.  H. Dua, J. Deb, U. Sarkar “High capacitance twin-graphene anode material for magnesium ion battery” Energy Storage (2022). 

10.  S. Singh, J. Deb, Vir Jatinder Singh, U. Sarkar, S. Sharma "Highly Selective Ethyl Mercaptan Sensing Using a MoSe2/SnO2 Composite at Room-Temperature" ACS Applied Materials & Interfaces 14 (2022) 23916–23927. 

11.  H. A. R. Pramanik, B. Kharpan, C. R. Bhattacharjee, P. C. Paul, U. Sarkar, J. Deb, S. Krishna Prasad, and D.S. Shankar Rao “A new N2O2-donor compartmental Schiff base ligand and its cadmium(II) complex: synthesis, mesogenic and photoluminescent properties” INORGANIC AND NANO-METAL CHEMISTRY (2022). 

12.  S. Singh, J. Deb, U. Sarkar, and S. Sharma "MoSe2/multiwalled carbon nanotube composite for ammonia sensing in natural humid environment" Journal of Hazardous Materials 435 (2022) 128821. 

13.  S. Singh, J. Deb, S. Kumar, U. Sarkar, S. Sharma, “Selective N,N-Dimethylformamide Vapor Sensing Using MoSe2/Multiwalled Carbon Nanotube Composites at Room Temperature” ACS Appl. Nano Mater. 5 (2022) 3913-3924.  

14.  R. Mondal, N. B. Singh, J. Deb, S. Mukherjee, U. Sarkar “Electronic and transport property of two-dimensional boron phosphide sheet” Journal of Molecular Graphics and Modelling 112 (2022) 108117.

15.  J. Deb, R. Mondal, U. Sarkar, H. Sadeghi, “Thermoelectric Properties of Pristine Graphyne and BN-doped Graphyne Family” ACS Omega 6 (2021) 20149-20157.

16.  J. Deb, H. Dua, U. Sarkar, “Designing of Nanoscale Capacitor Based on Twin-graphene” Phys. Chem. Chem. Phys. 23 (2021) 16268–16276.

17.  S. Singh, J. Deb, U. Sarkar, S. Sharma, “MoS2/MoO3 Nanocomposite for Selective NH3 Detection in a Humid Environment” ACS Sustainable Chem. Eng. 9 (2021) 7328−7340.

18.  H. Dua, J. Deb, D. Paul, U. Sarkar, "Twin-graphene as a Promising Anode Material for Na-Ion Rechargeable Batteries" ACS Applied Nano Materials 4 (2021)  4912-4918.    

19.  S. Singh, J. Deb, U. Sarkar, S. Sharma, “MoS2/WO3 Nanosheets for Detection of Ammonia” ACS Applied Nano Materials 4 (2021) 2594-2605.

20.  J. Deb, U. Sarkar, “Boron-nitride and boron-phosphide doped twin-graphene: Applications in electronics and optoelectronics” Applied Surface Science 541 (2021) 148657.

21.  J. Deb, N. Seriani, U. Sarkar, “Ultrahigh carrier mobility of penta-graphene: A first-principle study” Physica E 127 (2021) 114507.

22.  J. Deb, D. Paul, U. Sarkar, “Pentagraphyne: A new carbon allotrope with superior electronic and optical property” Journal of Materials Chemistry C 8 (2020) 16143-16150.

23.  S. Singh, J. Deb, U. Sarkar, S. Sharma, “MoSe2 Crystalline Nanosheets For Room-Temperature Ammonia Sensing” ACS Applied Nano Materials, 3 (2020) 9375-9384.

24.  D. Paul, J. Deb, U. Sarkar, “A Detailed DFT Study on Electronic Structures and Nonlinear Optical Properties of Doped C30” Chemistry Select, 5 (2020) 6987–6999.

25.  J. Deb, D. Paul, U. Sarkar, “Density Functional Theory Investigation of Nonlinear Optical Properties of T-Graphene Quantum Dots” Journal of Physical Chemistry A, 124 (2020) 1312-1320.

26.  P. Bandyopadhyaya, A. Karmakara, J. Deb, U. Sarkar, Md. M. Seikh, "Non-covalent interactions between epinephrine and nitroaromatic compounds: A DFT study", Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 228 (2020) 117827.

27.  B. Bhattacharya, J. Deb, U. Sarkar, “Boron-phosphorous doped graphyne: A near-infrared light absorber” AIP Advances, 9 (2019) 095031(1-7).

28.  D. Paul, J. Deb, U. Sarkar, “Chemical reactivity profile and bonding nature of cadmium chalcogenides fullerene” Journal of Indian Chemical Society, 96 (2019) 837-844.

29.  J. Deb, D. Paul, U. Sarkar, P. W. Ayers “Characterizing the Sensitivity of Bonds to the Curvature of Carbon Nanotubes” Journal of Molecular Modeling, 24 (2018) 249.

30.  D. Paul, J. Deb, B. Bhattacharya, U. Sarkar, “Electronic and Optical Properties of C24, C12X6Y6 and X12Y12 (X = B, Al and Y = N, P)” Journal of Molecular Modeling, 24 (2018) 204.

31.  D. Pegu, J. Deb, S. K. Saha, M. K. Paul, U. Sarkar, “Molecular structure, chemical reactivity, nonlinear optical activity and vibrational spectroscopic studies on 6-(4-n-heptyloxybenzyoloxy)-2-hydroxybenzylidene)amino)-2H-chromen-2-one: A combined density functional theory and experimental approach” Journal of Molecular Structure, 1160 (2018) 167-176.

32.  D. Pegu, J. Deb, D. Paul, U. Sarkar, “Electronic, nonlinear optical and thermodynamic properties of (CdS)n clusters: A first principle study” Computational Condensed Matter, 14 (2018) 40-45.

33.  J. Deb, D. Paul, D. Pegu, U. Sarkar, “Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study” Acta Physico-Chimica Sinica, 34(5) (2018) 537-542. 

34.  D. Paul, J. Deb, B. Bhattacharya, U. Sarkar, “The Influence of the Substitution of Transition Metals on Pristine C20: A DFT Study” International Journal of Nanoscience, 16 (2017) 1760026 (1-5).

35.  S. K. Saha, J. Deb, U. Sarkar, M. K. Paul, “Hockey-stick-shaped mesogens based on 1,3,4-thiadiazole: synthesis, mesomorphism, photophysical and DFT studies” Liquid Crystal, 44 (2017) 2203-2221.

36.  D. Pegu, J. Deb, C. V. Alsenoy, U. Sarkar, “Theoretical Investigation of Electronic, Vibrational and Nonlinear Optical Properties of 4-fluoro-4-hydroxybenzophenone” Spectroscopy Letters, 50 (2017) 232-243.

37.  J. Deb, B. Bhattacharya, D. Paul, U. Sarkar, “Interaction of Nitrogen Molecule with Pristine and Doped Graphyne Nanotube” Physica E, 84 (2016) 330-339.

38.  M. Ghara, S. Pan, J. Deb, A. Kumar, U. Sarkar, P. K. Chattaraj, “A computational study on structure, stability and bonding in noble gas bound metal nitrates, sulfates and carbonates (metal= Cu, Ag, Au)” Journal of Chemical Sciences, 128 (2016) 1537–1548.

39.  J. Deb, B. Bhattacharya, N. B. Singh, U. Sarkar, “First principle study of adsorption on boron halogenated system on pristine graphyne” Structural Chemistry, 27 (2016) 1221-1227. 

Conference Proceedings:

1.  D. Paul, J. Deb, U. Sarkar, “Transition metal doped fullerene C20: A promising hydrogen storage device” AIP Conference Proceedings, 2265 (2020) 03038.

2.  J. Deb, H. Dua, D. Paul, U. Sarkar, “Penta-BeS2 monolayer: A new 2D material” AIP Conference Proceedings, 2265 (2020) 030717.

3.  D. Paul, J. Deb, U. Sarkar, “Influence of noble gas atoms on B12N12 fullerene: A DFT study” AIP Conference Proceedings, 2115 (2019) 030171.

4.  J. Deb, D. Paul, U. Sarkar, “Donor-acceptor decorated graphyne: A promising candidate for nonlinear optical application” AIP Conference Proceedings, 2115 (2019) 030169.

5.  D. Paul, B. Bhattacharya, J. Deb, U. Sarkar, “Optical Properties of C28 Fullerene Cage: A DFT Study” AIP Conference Proceedings, 1953 (2018) 030236.

6.  J. Deb, D. Paul, U. Sarkar, “Transition Metal Doped (X=V, Cr) CdS monolayer: A DFT Study” AIP Conference Proceedings, 1953 (2018) 030235.

7.  D. Paul, J. Deb, B. Bhattacharya, U. Sarkar, “Density Functional Theory Study of Pristine and Transition Metal Doped Fullerene” AIP Conference Proceedings, 1832 (2017) 050107 (1-3).

8.  J. Deb, D. Paul, U. Sarkar, “A First Principle Study of Phosphorous Doped Graphyne” AIP Conference Proceedings, 1832 (2017) 050106 (1-3).

9.  J. Deb, B. Bhattacharya, U. Sarkar, “Electronic Properties of Aluminium and Silicon Doped (2, 2) Graphyne Nanotube” Journal of Physics: conference series, 759 (2016) 012038 (1-6).

10.  R. Mondal, B. Bhattacharya, J. Deb, U.Sarkar, “Electron Transport Property of Tetrathiafulvalene Molecule” AIP Conference Proceedings, 1731 (2016) 110021-3.

11.  J. Deb, B. Bhattacharya, U. Sarkar, “Confinement of Water Molecule Inside (2, 2) Graphyne Nanotube” AIP Conference Proceedings, 1731 (2016) 050081-3.

Book Chapter:

1. R. Agarwalla, R. Mudoi, U. Bora, J. Deb, M. Gogoi, L. Saikia, “Recent Advancements in Scalable Hydrogen Generation: An Integrated Approach of Experiments, Computation and Machine Learning” Towards Scalable Production of Green Hydrogen through Photocatalysis 2024 (Accepted).

2. U. Sarkar, J. Deb, P. K. Chattaraj, “Aromatic Superatoms” Superhalogens and Superalkalis: Bonding, Reactivity, Dynamics and Applications (ISBN: 9781003384205) 2024, pp. 1-14. (Editors: Pratim Kumar Chattaraj and Ambrish Kumar Srivastava).

3. D. Paul, J. Deb, H. Dua, U. Sarkar, “Chemical Reactivity in Confined Environment” Chemical Reactivity: Volume 2: Theories and Principles (ISBN: 9780323902595 ) 2023, pp. 431-448. (Editors: Savas Kaya, Laszlo von Szentpaly, Goncagul Serdaroglu, Lei Guo).

4. N. Barman, J. Deb, U. Sarkar, “Designing an Efficient Sensor Based on Penta-graphene for Detection of Formaldehyde” Proceedings of the 65th DAE Solid State Physics Symposium (ISBN: 81-8372-085-4) 2022 (Editors: Arup Biswas, Ajay K. Mishra and D. V. Udupa).

5. J. Deb, D. Paul, U. Sarkar, “A first principle study of the interaction of methane with pristine graphyne sheet” Proceedings of Int. Conf. on Systems and Processes in Physics, Chemistry and Biology (ISBN: 978-81-934859-0-3) 2018 (Editors: Dr. Debesh R. Roy, Dr. Utpal Sarkar).

6. D. Paul, J. Deb, B. Bhattacharya, U. Sarkar, “Structural and Electronic Properties of Pristine and Hydroxylated C30 Fullerene” Proceedings of Int. Conf. on Systems and Processes in Physics, Chemistry and Biology (ISBN: 978-81-934859-0-3) 2018 (Editors: Dr. Debesh R. Roy, Dr. Utpal Sarkar).

7. R. Mondal, B. Bhattacharya, J. Deb, U. Sarkar, “Computational studies on transport property of Ni-dopped porphyrin-armchair graphene nanoribbon (AGNR) molecular nanojunction” Proceedings of Int. Conf. on Systems and Processes in Physics, Chemistry and Biology (ISBN: 978-81-934859-0-3) 2018 (Editors: Dr. Debesh R. Roy, Dr. Utpal Sarkar).

8. J. Deb, D. Paul, U. Sarkar, “Electronic and Chemical Reactivity Profile of Nitric Oxide Decorated Graphyne: A DFT Study” Proceedings of Recent Trends in Basic Science Researches (ISBN: 978-81-933690-0-5) 2017 (Editors: Dr Rupam Sen, Debasish Guha Thakurata, Dr. Subha Gourab Roy).

9. D. Paul, J. Deb, U. Sarkar, “Electronic and Nonlinear Optical Properties of Pristine and Oxygenated C20 Fullerene” Proceedings of Recent Trends in Basic Science Researches (ISBN: 978-81-933690-0-5) 2017 (Editors: Dr Rupam Sen, Debasish Guha Thakurata, Dr. Subha Gourab Roy).