Publication

Publication Details

a.    Publications in International Journals

1. S. Barman, U. Sarkar, "Screening of potential candidates for solid electrolyte interphase materials for Lithium-ion battery through data-driven approach", Phys. Chem. Chem. Phys., https://pubs.rsc.org/en/content/articlelanding/2025/cp/d5cp02726h/unauth 

2. N. Barman, U. Sarkar, "Pentagraphyne: A High-Performance Thermoelectric Material with High Seebeck Coefficient", ACS Appl. Energy Mater. 8, 11329–11341 (2025). DOI: 10.1021/acsaem.5c01477

3. H. Dua, D. Paul, U. Sarkar, "A study on indolo[3,2,1-jk]carbazole donor-based dye-sensitized solar cells and effects from addition of auxiliary donors", Phys. Chem. Chem. Phys. 27, 2720–2731 (2025). DOI: 10.1039/D4CP04701J

4. D. Paul, U. Sarkar, P.W. Ayers, "Static and Dynamic Studies of Excitation in a Fullerene–Anthracene Complex", J. Phys. Chem. A 129, 1817–1829 (2025). DOI: 10.1021/acs.jpca.4c07160

5. A. Vaidyanathan, H. Dua, U. Sarkar, N. Seriani, B. Chakraborty, "Exploring the potential of 2D beryllonitrene as a lithium-ion battery anode: a theoretical study", Phys. Chem. Chem. Phys. 27, 6924–6937 (2025). DOI: 10.1039/D4CP04634J

6. H. Dua, U. Sarkar, "Nanoscale dielectric capacitor using T-graphene", AIP Conf. Proc. 3198, 020141 (2025). DOI: 10.1063/5.0248299

7. S. Barman, U. Sarkar, "Prediction of Chemical Reactivity Parameters via Data-Driven Approach", Adv. Theory Simul. 2401517 (2025). DOI: 10.1002/adts.20240151

8. N. Barman, H. Dua, U. Sarkar, "First principles investigation of thermoelectric properties of naphyne", Appl. Surf. Sci. 682, 161649 (2025). DOI: 10.1016/j.apsusc.2024.161649

9. D. Paul, J. Deb, U. Sarkar, "Investigating the impact of acetylenic linkage in C20 fullerene: Utilization in optoelectronic devices and as anode material", Appl. Surf. Sci. 681, 161499 (2025). DOI: 10.1016/j.apsusc.2024.161499

10. Barman, N., Dua, H., & Sarkar, U. “First principles investigation of thermoelectric properties of naphyne” Applied Surface Science, 682, 161649 (2025). DOI: 10.1016/j.apsusc.2024.161649

11. B Baishya, B., Barman, S., Roy, M., Sarkar, U., Choudhury, S., Ammathnadu, A., & Paul, M. K. “Coumarin based fluorescent liquid crystal dimers: Synthesis, mesogenic, photophysical behavior, and DFT studies” Journal of Molecular Liquids, 417, 126691 (2025). DOI: 10.1016/j.molliq.2024.126691

12. Paul, D., Sarkar, U., & Ayers, P. W. “Impact of confining hydrogen molecule inside fullerenes: A glance through DFT study” Journal of Molecular Modeling, 31(1), 23 (2025). DOI: 10.1007/s00894-024-06250-2

13. N. Bedamani Singh, Rajkumar Mondal, Jyotirmoy Deb, Debolina Paul, and Utpal Sarkar, “Density Functional Theory Studies of van der Waals Heterostructures Comprised of MoSi2P4 and BAs Monolayers for Solar Cell Applications”, ACS Appl. Nano Mater. 2024 https://doi.org/10.1021/acsanm.4c00884

14. Barman, S., Dua, H., & Sarkar, U. “Bandgap prediction of non-metallic crystals through machine learning approach” Journal of Physics: Condensed Matter, 36(32), 325504 (2024). DOI: 10.1088/1361-648X/ad3873

15. Barman, S. & Sarkar, U. “Non-linear optical properties of oxisulflower through density functional theory study” Interactions, 245(1), 367 (2024). DOI: 10.1007/s10751-024-02192-6 

16. Barman, N. & Sarkar, U. “Designing of efficient sensor based on H-decorated T-graphene for detection of hydrogen sulfide (H2S): a first principle study” Interactions, 245(1), 315 (2024). DOI: 10.1007/s10751-024-02165-9

17. F. De. Proft, P. W. Ayers, S. Liu, A. Toro-Labbé, U. Sarkar, "Foreword for the Festschrift on the occasion of the 65th birthday of Professor Pratim Kumar Chattaraj" Proceedings of Int. Conf. on Systems and Processes in Physics, Chemistry and Biology, Theoretical Chemistry Accounts 143, 18 (2024). DOI: https://doi.org/10.1007/s00214-024-03090-4 

18. Deb, J., Singh, N. B., & Sarkar, U. “Density functional theory study of the electronic and optical properties of pentagraphyne nanotubes” Physical Chemistry Chemical Physics, 26, 15484–15493 (2024). DOI: 10.1039/D3CP06341K

19. Barman, N. & Sarkar, U. “Twin graphene as an anode material for potassium-ion battery: A first principle study” Energy Storage, 6(4), e673 (2024). DOI: 10.1002/est2.673

20. 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, 158473 (2023). DOI: https://doi.org/10.1016/j.apsusc.2023.158473

21.  H. Dua, S. Kaya, U. Sarkar, "On the study of dye-sensitized solar cells with high light harvesting efficiency and correlation of its chemical reactivity parameters with overall performance", Theoretical Chemistry Accounts, 142, 125 (2023). DOI: https://doi.org/10.1007/s00214-023-03061-1

22. D. Paul, U. Sarkar, "Designing of PC31BM‐based acceptors for dye‐sensitized solar cell", Journal of Physical Organic Chemistry, 36, e4419 (2023). DOI: https://doi.org/10.1002/poc.4419

23. D. Paul, P. Mane, U. Sarkar, B. Chakraborty, "Yttrium decorated fullerene C30 as potential hydrogen storage material: Perspectives from DFT simulations", Theoretical Chemistry Accounts,  142,  94 (2023). DOI: https://doi.org/10.1007/s00214-023-03041-5

24. H. A. R.  Pramanik, B. K. B. Bhattacharya, C. R. Bhattacharjee, P. C. Paul, U. Sarkar, S. K Prasad, D.S Shankar Rao "Mononuclear photoluminescent salicylaldimato copper (II) complex: synthesis, characterization, mesomorphic investigation and DFT study", Soft Materials, 21, 280-292 (2023). DOI: https://doi.org/10.1080/1539445X.2023.2232777 

25. S. Kaya, H. Dua, U. Sarkar, V. A Demin, A. G Kvashnin, "Reactivity of diamanes against oxidation: A DFT study", Chemical Physics, 571, 111916 (2023). DOI: https://doi.org/10.1016/j.chemphys.2023.111916

26. J. Deb, R. Majidi, U. Sarkar, "Bilayer CdS Structure: A Promising Candidate for Photocatalytic and Optoelectronic Applications", ACS Applied Optical Materials, 1, 201-208 (2023). DOI: https://doi.org/10.1021/acsaom.2c00033

27. 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" Appl. Surf. Sci. 622,156885 (2023) DOI: https://doi.org/10.1016/j.apsusc.2023.156885 . 

28. H. Dua, J. Deb, U. Sarkar, "High capacitance twin-graphene anode material for magnesium ion battery", Energy Storage, 5, est2.371 (2022) DOI: https://doi.org/10.1002/est2.371

29. J. Deb, R. Mondal, S. Mukherjee, U. Sarkar, Thermoelectric properties of pentagraphene. Physica B: Condensed Matter,  641, 414091 (2022)

30. D. Paul, U. Sarkar, Designing of PC 31 BM‐based acceptors for dye‐sensitized solar cell. J of Physical Organic Chem. (2022) DOI: 10.1002/poc.4419 

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

32. 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, 23916–23927 (2022).

33. 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, 128821 (2022). 

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

35. J. Deb, R. Mondal, S. Mukherjee, U. Sarkar "Thermoelectric properties of pentagraphene", Physica B: Condensed Matter, 641, 414091 (2022) https://doi.org/10.1016/j.physb.2022.414091

36. S. Nath, B. Bhattacharya, U. Sarkar, T. S. Singh, "Photophysical investigation of a donor-acceptor based Schiff base in solvents of varying polarities" Journal of Molecular Structure 1255, 132435 (2022).

37. 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, 108117 (2022).

38. S. Nath, B. Bhattacharya, U. Sarkar, T. S. Singh , "Solvent Effects on the Photophysical Properties of a Donor–acceptor Based Schiff Base", J. Fluorescence, 32, 1321 (2022).

39. H. A. R. Pramanik, B. Kharpan, C. R. Bhattacharjee, P. C. Paul, U. Sarkar, J. Deb, S. K. Prasad, 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, 1-10 (2022) DOI: 10.1080/24701556.2022.20

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

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

42. U. Sarkar, P. K. Chattaraj, "Conceptual DFT based Electronic Structure Principles in a Dynamical Context" Journal of Indian Chemical Society 98, 100098 (2021).

43. D. Paul, A. Vaidyanathan, U. Sarkar, B. Chakraborty, "Detection of nitrobenzene using transition metal doped C24:a DFT study"  Struct. Chem. 32, 2259–2270 (2021).  

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

45. 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, 4912-4918 (2021).

46. U. Sarkar, P. K. Chattaraj, Perspective on "Reactivity Dynamics"   J. Phys. Chem. A 125, 2051-2060 (2021).

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

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

49. R. Majidi, U. Sarkar, " Tuning electronic properties of bilayer α2‑graphyne by external electric field: a density functional theory study" Monatshefte für Chemie - Chemical Monthly 152, 61 (2021).

50. J. Deb, N. Seriani and U. Sarkar, "Ultrahigh carrier mobility of penta-graphene: A first-principle study", Physica E: Low-dimensional Systems and Nanostructures  127, 114507 (2021).

51. R. Majidi and U. Sarkar, "Detection of NO x and CO x (x = 1, 2) molecules with T4,4,4-graphyne: a density functional theory study", Molecular Simulation 46, 1383–1389 (2020).

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

53. S. Singh, J. Deb, U. Sarkar, S. Sharma, "MoSe2 Crystalline Nanosheets for Room-Temperature Ammonia Sensing" ACS Applied Nano Materials. 3, 9375-9384 (2020).

54. D. Paul, H. Dua, U. Sarkar, “Confinement effects of a noble gas dimer inside a fullerene cage: Can it be used as an acceptor in a DSSC?” Front. Chem. 8, 621 (2020).

55. Debolina Paul, Jyotirmoy Deb, Utpal Sarkar, "A Detailed DFT Study on Electronic Structures and Nonlinear Optical Properties of Doped C30" Chemistry Select 5, 6987-6999 (2020).

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

57. R. Mondal, B. Bhattacharya, N. B. Singh, U. Sarkar, “Theoretical study of electronic transport through P-porphyrin and S-porphyrin nanoribbons”, Journal of Molecular Graphics and Modelling 97, 107543(1-9) (2020) .

58. 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, 117827 (2020).

59. M. K. Paul, S. K. Saha, G. Kalita, B. Bhattacharya, U. Sarkar “Low-temperature nematic phase in azo functionalised reactive hockey stick mesogens possessing lateral methyl group” Dyes and Pigments 173, 107233 (2020).

60. P. Bandyopadhyay, R. Jana, K. Bhattacharyy, O. I. Lebedev, U. Dutta, U. Sarkar, A. Datta, Md. M. Seikh, "Interaction of a bioactive molecule with surfaces of nanoscale transition metal oxides: experimental and theoretical studies" New Journal of Chemistry 43, 16621-16628 (2019).

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

62. B. Bhattacharya, D. Paul, U. Sarkar “Electronic and optical properties of XN-ynes (X=B, Al, Ga): A first-principle study with many-body effects” Applied Surface Science 495, 143612 (2019).

63. D. Paul, J. Deb, U. Sarkar, “Chemical Reactivity Profile and Bonding Nature of Cadmium Chalcogenides Fullerene” Journal of Indian Chemical Society 96, 837 (2019).

64. B. Bhattacharya, N. Seriani, U. Sarkar “Raman and IR signature of pristine and BN- doped γ-graphyne from first-principle” Carbon 141, 652 (2019).

65. B. Bhattacharya, R. Mondal, U. Sarkar “The spin filtering effect and negative differential behaviour of the graphene-pentalene-graphene molecular junction: a theoretical analysis” Journal of Molecular Modeling 24, 278 (2018).

66. 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, 249 (2018).

67. 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, 204 (2018).

68. 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, 167-176 (2018).

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

70. J. Deb, D. Paul, D. Pegu, U. Sarkar, “Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study” Acta Phys. Chim. Sin. 34(X), 0001-0009 (2018).

71. P. Bandyopadhyay, B. Bhattacharya, K. Majhi, P. Majee, U. Sarkar, Md. Motin Seikh, "Benzthiazoline-2-thione (BTT) Revisited: An Experimental and Theoretical Endeavor to Understand UV-Spectra" Chem. Phys. Lett. 686, 88-96 (2017).

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

73. S. K. Saha, B. Bhattacharya, U. Sarkar, D. S. S. Rao, M. K. Paul, “Unsymmetrical achiral four ring hockey stick shaped mesogens based on 1,3,4-oxadiazole: Photophysical, mesogenic and DFTstudies” J. Mol. Liquids 241, 881-896 (2017).

74. 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, 2203–2221 (2017).

75. 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, 232-243 (2017).

76. B. Bhattacharya, U. Sarkar, “The Effect of Boron and Nitrogen Doping in Electronic, Magnetic and Optical Properties of Graphyne”, J. Phys. Chem. C 120, 26793-26806 (2016).

77. B. Bhattacharya, U. Sarkar, N. Seriani, “Electronic Properties of Homo and Hetero Bilayer Graphyne: The Idea of a Nanocapacitor”, J. Phys. Chem. C 120, 26579-26587 (2016).

78. Manas Ghara, Sudip Pan, Jyotirmoy Deb, Anand Kumar, Utpal 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)” J. Chem. Sci. 128, 1537 (2016) .

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

80. R. Mondal, B. Bhattacharya, U. Sarkar, “Electrical Property of Zigzag Graphene-Molecular Nanojunction”, Journal of Computational and Theoretical Nanoscience, 22(1), 246-249 (2016).

81. N. B. Singh, B. Bhattacharya, U. Sarkar “Density Functional Study of Transition metal trapping on vacancy induced graphene”, Advanced Science Letters 22(1), 208-211 (2016).

82. B. Bhattacharya and U.Sarkar, “Graphyne–graphene (nitride) heterostructure as nanocapacitor”, Chemical Physics 478, 73-80 (2016).

83. M. K. Paul, G. Kalita, B. Bhattacharya and U. Sarkar, “Influence of polar substituent on central bending unit of bent core mesogens: Synthesis, photophysical, mesomorphism and DFT studies”, Journal of Molecular Structure, 1119, 177-187 (2016).

84. D. A. Islam, A. Chakraborty, B. Bhattacharya, U. Sarkar, H. Acharya, “Tailored synthesis of CuS nanodisks from a new macrocyclic precursor and their efficient catalytic propertieson methylene blue dye degradation”, J Nanopart. Res. 18, 114 (2016).

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

86. N. B. Singh, B. Bhattacharya, R. Mondal and U. Sarkar “Nickel cluster functionalized carbon nanotube for CO molecule detection: a theoretical study”, Mol. Phys. 114, 671-680 (2016).

87. U. Sarkar, B. Bhattacharya and Nicola Seriani “First principle study of sodium decorated graphyne”, Chemical Physics 461, 74-80 (2015).

88. N. B. Singh, U. Sarkar “Geometry, Chemical Reactivity and Raman Spectra of Gold Clusters”, Cogent Chemistry 1, 1076713 (2015).

89. N. B. Singh, B. Indrajit Sharma, U. Sarkar “NO adsorption on Nickel and Nickel-Manganese bimetallic clusters: A Density Functional Study”, Physica E 73, 12-20 (2015).

90. B. Bhattacharya, N. Bedamani Singh, R. Mondal and U. Sarkar “Electronic and optical properties of pristine and boron–nitrogen doped graphyne nanotubes”, Phys. Chem. Chem. Phys. 19325-19341 17 (2015).

91. B. Bhattacharya, N. Bedamani Singh, U. Sarkar, “Pristine and BN doped graphyne derivatives for UV light protection”, International J. Quantum Chemistry 115, 820-829 (2015).

92. M. Khatua, U. Sarkar, P. K. Chattaraj, “Reactivity Dynamics of a Confined Molecule in Presence of an External Magnetic Field”, International J. Quantum Chemistry 115, 144 (2015).

93. N. B. Singh, U. Sarkar, “Structure, Vibrational and Optical Properties of Platinum Cluster: A Density Functional Theory Approach”, J. Mol. Model. 20, 2537 (2014).

94. M. K. Paul, Y. D. Singh, N. B. Singh, U. Sarkar, “Emissive bis-salicylaldiminato Schiff base ligands and their zinc(II) complexes: Synthesis, photophysical properties, mesomorphism and DFT studies”, J. Mol. Struct. 1081, 316 (2014).

95. N. Bedamani Singh, B. Bhattacharya, U. Sarkar, “A first principle study of pristine and BN doped graphyne family”, Struct. Chem. 25 1695 (2014).

96. N. Bedamani Singh, U. Sarkar “A density functional study of chemical, magnetic and thermodynamic properties of small palladium clusters”, Molecular Simulation 40, 1255 (2014).

97. M. Khatua, U. Sarkar, P. K. Chattaraj “Reactivity dynamics of confined atoms in the presence of an external magnetic field”, Eur. Phys. J. D 68, 22 (2014).

98. B. Bhattacharya, N. Bedamani Singh, U. Sarkar “Interaction of Boron-Nitrogen Substitued Graphene Nanoribbon with Nucleobases: The Idea of Biosensor”, Soft Nano. Lett. 3, 43 (2013).

99. N. Bedamani Singh, B. Bhattacharya, U. Sarkar “Nickel Decorated Single-Wall Carbon Nanotube as CO Sensor”, Soft Nano. Lett. 3, 9 (2013). 

100. Sarkar, M. Khatua, P. K. Chattaraj "A tug-of-war between electronic excitation and confinement in a dynamical context", Phys. Chem. Chem. Phys.  14, 1716 (2012).

101. M. Hou, C.J. Ortiz, C.S. Becquart, C. Domain, U. Sarkar, A. DeBacker “Microstructure evolution of irradiated tungsten: Crystal effects in He and H implantation as modelled in the Binary Collision Approximation”, J. Nucl. Matt. 403, 89 (2010).

102. C.S. Becquart, C. Domain, U. Sarkar, A. DeBacker, M. Hou, “Microstructural evolution of irradiated tungsten: Ab initio parameterisation of an OKMC model”, J. Nucl. Matt. 403, 75 (2010).

103. P. K. Chattaraj, U. Sarkar and S. Giri “Dirichlet Boundary Conditions and Effect of Confinement on Chemical Reactivity”, J. Phys. Chem. A 113, 10759 (2009).

104. U. Sarkar and S. Blundell “Structure and thermodynamics of Fe55, Co55, and Ni55 clusters supported on a surface”, Phys. Rev. B 79, 125441 (2009).

105. S. K. Burger, Y. Liu, U. Sarkar, P. W. Ayers, “Moving Least-Squares Enhanced Shepard Interpolation for the Fast Marching and String Methods”, J. Chem. Phys. 130, 024103 (2009).

106. P. K. Chattaraj, U. Sarkar, D. R. Roy, “Electronic Structure Principles and Aromaticity”, J. Chem. Educ. 84, 354 (2007).

107. D. R. Roy, U. Sarkar, P. K. Chattaraj, A. Mitra, J. Padmanabhan, R. Parthasarathi, V. Subramanian, S. Van Damme, P. Bultnick “Analyzing toxicity through Electrophilicity”, Molecular Diversity 10, 119, (2006).

108. P. K. Chattaraj, U. Sarkar, D. R. Roy, "Electrophilicity Index", Chem. Rev. 106, 2065 (2006).

109. D. R. Roy, R. Parthasarathi, J. Padmanabhan, U. Sarkar, V. Subramanium, P. K. Chattaraj, "Careful Scrutiny of the Philicity Concept", J. Phys. Chem. A 1084, 110 (2006).

110. U. Sarkar, J. Padmanabhan,R. Parthasarathi, V. Subramanium, P. K. Chattaraj, “Toxicity Analysis of Polychlorinated Dibenzofurans Through Global and Local Electrophilicities”, J. Mol. Struct. (THEOCHEM), 119, 758 (2005).

111. B. Gómez, J. M. Martínez-Magadán, U. Sarkar, P. K. Chattaraj, “Cracking of Hydrocarbons in HZSM-5 Zeolite”, J. Mol. Struct. (THEOCHEM), 99, 755 (2005).

112. M. Elango, R. Parthasarathi, V. Subramanian, U. Sarkar, P.K. Chattaraj, “Formaldehyde decomposition through profiles of global reactivity indices”, J. Mol. Struct. (THEOCHEM), 723, 43 (2005).

113. P. K. Chattaraj, U. Sarkar, R. Parthasarathi, V. Subramanian, "A DFT Study of Some Aliphatic Amines Using Generalized Philicity Concept", Int. J. Quant. Chem., DFT Special Issue, 101, 690 (2005).

114. R. Parthasarathi, J. Padmanabhan, V. Subramanian, U. Sarkar, B. Maiti, P. K. Chattaraj, “Toxicity Analysis of Benzidine Through Chemical Reactivity and Selectivity Profiles: A DFT Approach", Internet Electronic Journal of Molecular Design, 2, 798 (2003).

115. J. Padmanabhan, R. Parthasarathi, U. Sarkar, V. Subramanian, P. K. Chattaraj, “Effect of Solvation on the Condensed Fukui Function and the Generalized Philicity Index", Chem. Phys. Lett, 383, 122 (2004).

116. P. K. Chattaraj, B. Maiti, U. Sarkar, “Philicity: A unified treatment of chemical reactivity and selectivity”, J. Phys. Chem. A, Communication, 107, 4973 (2003).

117. P. K. Chattaraj, U. Sarkar, “Effect of spherical confinement on chemical reactivity”, J. Phys. Chem. A, 107, 4877 (2003).

118. P. K. Chattaraj, U. Sarkar, “Chemical reactivity of spherically confined atoms”, Chem. Phys. Lett. 372, 805 (2003).

119. P. K. Chattaraj, U. Sarkar, “Ground and excited states reactivity dynamics of hydrogen and helium atoms”, Int. J. Quant. Chem., 91, 633 (2003). 

b. Publications in National Refereed Journals

1. S S Nath, L Baruah, G Gope, U. Sarkar, H Das, B.I Sharma, A K Sen, “Investigation of air refrective index over Silchar region to predict the propagation of radio wave”, Assam University Journal of Sc. and Tech., 6, 117 (2010).

2. U. Sarkar, P. K. Chattaraj, “Dynamic Reactivity Profiles of Helium and Neon Atoms Interacting with an Intense Laser Field”, Ind. J. Phys. 80, 463 (2006).

3. P. K. Chattaraj, U. Sarkar, M. Elango, R. Parthasarathi, V. Subramanian, “Is Electrophilicity a Kinetic or a Thermodynamic Concept?” Indian J. Chem. A, 45A, 1099 (2006).

4. R. Parthasarathi, M. Elango, J. Padmanabhan, V. Subramanian, D. R. Roy, U. Sarkar, P. K. Chattaraj, "Application of Quantum Chemical Descriptors in Computational Medicinal Chemistry for Chemoinformatics”, Ind. J. Chem. A. 45A, 111 (2006).

5. U. Sarkar, D. R. Roy, P. K. Chattaraj, R. Parthasarathi, J. Padmanabhan, V. Subramanian, “A Conceptual DFT Approach Towards Analyzing Toxicity”, J. Chem.   Sci. 599, 117 (2005).

6. M. Elango, R. Parthasarathi, G. K. Narayanan, A. Md. Sabeelullah, U. Sarkar, N. S. Venkatasubramaniyan, V. Subramanian, P. K. Chattaraj, “The relationship between electrophilicity index, Hammett constant and nucleus independent chemical shift”, J. Chem. Sci. 117, 1 (2005).

7. P. K. Chattaraj, B. Maiti, U. Sarkar, “Chemical reactivity of the compressed noble gas atoms and their reactivity dynamics during collision with a proton”, Proc. Indian Acad. Sci. (Chem. Sci.), 115, 195 (2003) (invited article).

8. P. K. Chattaraj, S. Sengupta, B. Maiti, U. Sarkar, “Quantum analogue of the   Kolmogorov – Arnold – Moser transition in the field induced barrier penetration in a quartic potential”, Curr. Sci. 82, 541 (2002).

c. Book Chapters

1. Sarkar, U., Deb, J., & Chattaraj, P. K. “1 Aromatic Superatoms”In: Superhalogens and Superalkalis: Bonding, Reactivity, Dynamics and Applications, CRC Press, pp. 1–14 (2024). 

2. U. Sarkar, J. Deb, P. K. Chattaraj, "Aromatic Superatoms", Superhalogens and Superalkalis, 1-14, (ISBN:9781003384205) 2024. DOI: https://doi.org/10.1201/9781003384205

3. D. Paul, J. Deb, H. Dua, U.Sarkar, "Chemical Reactivity in confined environment", Chemical Reactivity, Volume 2: Approaches and Applications (ISBN: 978-0-323-90259-5) 2023. DOI: https://doi.org/10.1016/B978-0-32-390259-5.00022-6

4. D. Paul, U. Sarkar, Conceptual density functional theory and all metal aromaticity. Atomic Clusters with Unusual Structure, Bonding and Reactivity (ISBN:978-0-12-822943-9) 2023.

5. U. Sarkar, P. K. Chattaraj, “Chemical Reactivity in Time-Dependent Situations” Conceptual Density Functional Theory: Towards a New Chemical Reactivity Theory, Volume 2 (ISBN: 9783527829941) 2022.

6. B. Bhattacharya, N. B. Singh, U. Sarkar, “Nanoelectronic Application of Graphyne and Its Structural Derivatives” Handbook of Graphene, Volume 3: Graphene-Like 2D Materials (ISBN: 978-1-119-46965-0) 2019.

7. 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.

8. 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.

9. B. Bhattacharya, U. Sarkar “Doped graphyne: The future of nanoelectronics” Proceedings of Int. Conf. on Systems and Processes in Physics, Chemistry and Biology (ISBN: 978-81-934859-0-3) 2018.

10. 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.

11. 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) 2018.

12. 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) 2018.

13. B. Bhattacharya, U. Sarkar “Electronic and Optical Properties of Beryllium Sulfide Monolayer and Bilayer” Proceedings of Recent Trends in Basic Science Researches (ISBN: 978-81-933690-0-5) 2018.

14. S. Giri, S. Duley, M. Khatua, U. Sarkar, P. K. Chattaraj “Quantum Fluid Density Functional Theory and Chemical Reactivity Dynamics” Quantum Trajectories (Taylor & Francis) 2010.

15. Y. Liu, S. K. Burger, B. K. Dey, U. Sarkar, M. R. Janicki, P. W. Ayers, “The First Marching Methods for Determining Chemical Reaction Mechanisms in Complex Systems”, Quantum Biochemistry: Electronic Structure and Biological Activity, Wiley-VCH, Weinheim (2009).

16. P. K. Chattaraj, U. Sarkar, D. R. Roy, R. Parthasarathi, J. Padmanabhan, V.  Subramanian, “Global and local electrophilicities as descriptors of toxicity” Lecture Series on Computer and Computational Sciences (2005), 4A, (Advances in Computational Methods in Sciences and Engineering), 112-116. Publisher: (Brill Academic Publishers).

17. P. K. Chattaraj, U. Sarkar, “Chemical Reactivity Dynamics in Ground and Excited Electronic States”, Theoretical Aspects of Chemical Reactivity, A. Toro-Labbé, Eds., 12 (2005).

18.  P. K. Chattaraj, U. Sarkar, “Quantum theory of the chaotic ionization of highly excited helium atoms”, in “Nonlinear systems”, eds. M. Lakshmanan and R. Sahadevan, Narosa, New Delhi, 2002, pp. 373 - 382.

19. P. K. Chattaraj, S. Sengupta, B. Maiti, U. Sarkar, “Quantum domain behaviour of classically chaotic systems: Quantum potential based analyses”, in Applicable mathematics: Its perspectives and challenges”, ed. J. C. Mishra, Narosa, New Delhi, 2001, pp. 524 – 531.

d. Contributions to Conference Proceedings

1. D. Paul, J. Deb, U. Sarkar, "Transition metal doped fullerene C20: A promising hydrogen storage device", AIP Conference Proceedings 2265, 030388 (2020);  https://doi.org/10.1063/5.0016641

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

https://doi.org/10.1063/5.001660

3. D. Paul, B. Bhattacharya, J. Deb, U. Sarkar, “Influence of noble gas atoms on B12N12 fullerene: A DFT study” Am. Inst. Phy. Conf. Proc. 2115, 030171 (2019).

4. J. Deb, D. Paul, U. Sarkar, “Donor-acceptor decorated graphyne: A promising candidate for nonlinear optical application” Am. Inst. Phy. Conf. Proc. 2115, 030169 (2019).

5. D. Paul, B. Bhattacharya, J. Deb, U. Sarkar, “Optical Properties of C28 Fullerene Cage: A DFT Study” Am. Inst. Phy. Conf. Proc. 1953, 030236 (2018).

6. J. Deb, D. Paul, U. Sarkar, “Transition Metal Doped (X=V, Cr) CdS monolayer: A DFT Study” Am. Inst. Phy. Conf. Proc. 1953, 030235 (2018).

7. D. Paul, J. Deb, B. Bhattacharya, U. Sarkar, “Density functional theory study of pristine and transition metal doped fullerene” Am. Inst. Phy. Conf. Proc. 1832, 050107 (2017).

8.  J. Deb, D. Paul, U. Sarkar, “A First Principle Study of Phosphorous Doped Graphyne” Am. Inst. Phy. Conf. Proc. 1832, 050106 (2017).

9. J. Deb, B. Bhattacharya, U. Sarkar, “Electronic properties of aluminium and silicon doped (2, 2) graphyne nanotube,” Journal of Physics: Conference Series 759, 012038 (2016).

10.  R. Mondal, B. Bhattacharya, J. Deb, U. Sarkar, “Electron Transport Property of Tetrathiafulvalene Molecule” Am. Inst. Phy. Conf. Proc. 1731, 110021 (2016).

11.  J. Deb, B. Bhattacharya, U. Sarkar, “Confinement of Water Molecule Inside (2, 2) Graphyne Nanotube” Am. Inst. Phy. Conf. Proc. 1731, 050081 (2016).

12.  R. Mondal, U. Sarkar, “Electron Transport Property of Cobalt-centered Porphyrin-Armchair Graphene Nanoribbon (AGNR) Junction”, Am. Inst. Phy. Conf. Proc. 1665, 110013 (2015).

13.  B. Bhattacharya, N. B. Singh, U. Sarkar, “Tuning the magnetic property of vacancy defected graphyne by transition metal absorption”, Am. Inst. Phy. Conf. Proc. 1665, 050066 (2015).

14.  B. Bhattacharya, N. B. Singh, U. Sarkar, “Tuning of band gap due to fluorination of graphyne and graphdiyne”, in 5th Young Researcher Meeting in SISSA, 2014 Journal of Physics: Conference Series 566 (2014) 012014.

15.  N. Bedamani Singh and Utpal Sarkar “A computational study of armchair nanotube”, Am. Inst. Phy. Conf. Proc. 1461, pp. 241.

16. P. K. Chattaraj, U. Sarkar, D. R. Roy, R. Parthasarathi. J. Padmanabhan, V. Subramanian “Philicity concept revisited” Abstracts of Papers, 231st National Meeting, Atlanta, GA, United States, March 26-30 2006.

17.  P. K. Chattaraj, U. Sarkar, D. R. Roy, “Chaotic ionization of the rydberg hydrogen atom through its dynamic reactivity profiles” in “National Conference on Nonlinear Systems and Dynamics”, 2003, page: 149-152.