109. "Probing Switchable Valley-related Hall Effects in 2D Magnetic MXenes"
A. Phutela, S. Bhattacharya
(under review)

108. "Role of MoS₂ Nanoflower and Transition Metal (Ti and Co) Doping for Boosting the Photoelectrochemical Response of WO₃ Nanorods: Experimental and First-Principles Studies"
J. Yadav, A. Phutela, J. A. Khan, S. Bhattacharya*, J. P. Singh*
(under review)

107. "Unraveling the Synergistic Role of Kinks in Zig-Zag Ag2Se Nanorod Arrays for Exceptionally High Room-Temperature Thermoelectric Performance and Improved Mechanical properties"
J. A. Khan, R. Moulik, S. Bhattacharya*, J. P. Singh*
(under review)

106. "Chemical Control of Optical Band Gap and Magnetic Properties in Fe alloyed Na-In Halide Layered Perovskite"
P. Yadav, S. Khurana, D. Gill, A. Rahman, S. Bhattacharya*, S. Sapra*
Chem. Mater. (minor revision)

105. "Broad Dual Emission from Cs₂Zr_1−xMo_xCl₆: Enhancing the NIR Emission in Lead-free Vacancy Ordered Double Perovskites"
S. Kumar, R. S. Lamba, S. Monga, V. Jha, Rachna, S. Saha, S. Bhattacharya*, S. Sapra*
Chem. Mater. (Asap article)

104. "Accelerated Neural Network Training through Dimensionality Reduction for High-Throughput Screening of Topological Materials"
R. Moulik, S. Bhattacharya
(under review)

103. "Nonrelativistic Spin Splittings and Altermagnetism in Twisted Bilayers of Centrosymmetric Antiferromagnets"
S. Sheoran, S. Bhattacharya
Phys. Rev. Mater. (Letter) (accepted)

102. "Theoretical Insights into Inorganic Antiperovskite Nitrides (X₃ NA; X = Mg, Sr, Ca, Ba; A = Sb, As): An Emerging Class of Materials for Photovoltaics"
S. Monga, M. Jain, C. Draxl*, S. Bhattacharya*
(under review)

101. "Facile Low-Temperature Synthesis of Novel Carbon Nitrides for Efficient Carbon Dioxide Conversion into Value-Added Chemicals"
H. Chand, P. Bhuml^$, S. Goswami^$, N. Allasia, G. Vile*, S. Bhattacharya*, V. Krishnan*
(under review)

100. "Boosting Photocatalytic Nitrogen Fixation via Oxygen Vacancy Regulation in W-doped Bi₂MoO₆ Nanosheets"
M. Sharma, A. Kumar^$, D. Gill^$, S. Jaiswal, A. Patra*, S. Bhattacharya*, V. Krishnan*
ACS Appl. Mater. & Interfaces 15, 55765 (2023)

99. "Highly Conducting Superionic Phase of Water Molecules at Nanoscale Revealed Experimentally"
L. T. Manamel, A. Singh, P. Saha, S. Sathyanarayana, S. Bhattacharya*, B. C. Das*
(under review)

98. "Multiple Zeeman-type Hidden Spin Splittings in PT-Symmetric Layered Antiferromagnets"
S. Sheoran, S. Bhattacharya
Phys. Rev. B (Letter) 109, L020404 (2024)

97. "Rashba and Dresselhaus Effects in Doped Methylammonium Lead Halide Perovskite MAPbI₃"
M. Arya, P. Bhumla, S. Sheoran, S. Bhattacharya
Phys. Chem. Chem. Phys. 26, 10419 (2024)

96. "O-vacancy Mediated AB₂O₄ Type Ferrospinels for Enhanced Activity in the Sulfuric Acid Decomposition Step of the Iodine-sulfur Cycle for Hydrogen Production"
S. Pathak, P. Bhumla, S. Bahri, S. Upadhyayula, S. Bhattacharya
J. Phys. Chem. Lett. 15, 97 (2024)

95. "Strain-driven topological quantum phase transition in (pseudo)-cubic Cs/MA/FA (mixed)-halide perovskites"
A. Phutela, S. Shoeran, D. Gill, S. Bhattacharya
J. Mater. Chem. C 12, 2165 (2024))

94. "Tailoring Photoluminescence in MoSSe Alloy through Gold Nanostructure Coupling: Unveiling the Influence of Mid-Gap States and Localized Surface Plasmon Resonance"
C. Nayak, S. Masanta^$, S. Monga^$, S. Paul, S. Bera, S. Mondal, S. Bhattacharya*, A. Singha*
Phys. Rev. B 109, 125306 (2024)

93. "Exploring Chalcohalide Perovskite-Inspired Materials (Sn₂SbX₂I₃; X = S, Se) for Optoelectronic and Spintronic Applications"
M. Kumar, S. Sheoran, S. Bhattacharya
J. Phys. Chem. Lett. 14, 10158 (2023)

92. "Thermodynamic Window for Size-Controlled Pore Formation in Graphene for Large-Scale Molecular Sieves"
D. R. Nalge, T. Karmakar*, S. Bhattacharya*, K. B. Balasubramanian*
J. Phys. Chem. Lett. 14, 9758 (2023)

91. "Facile Hydrogenolysis of Sugars to 1,2-Glycols by Ru@PPh3/OPPh₃ Confined Large-Pore Mesoporous Silica"
A. Modak, D. Gill, K. Sharma, V. Bhasin, K. K. Pant, S. N. Jha, D. Bhattacharya S. Bhattacharya
J. Phys. Chem. Lett. 14, 10832 (2023)

90. "Surface Defects Driven Chemical Transformation of MoSe₂ Nanosheets"
S. Singh, Md. S. Hassan, A. Singh, S. Bhattacharya*, S. Sapra*
J. Phys. Chem. C 127, 11298 (2023)

89. "Effect of Crystal Field Engineering and Fermi Level Optimization on Thermoelectric Properties of Ge_1.01Te: Experimental Investigation and Theoretical Insight"
A. Kumar^$, P. Bhumla^$, D. Sivaprahasam, S. Bhattacharya*, N. Dragoe*
Phys. Rev. Mater. 7, 045402 (2023)

88. "Elucidating the Mn²⁺ Dopant Sites in Two-Dimensional Na–In Halide Perovskite"
P. Yadav, D. Gill, S. Khurana, R. S. Lamba,S. Bhattacharya*, S. Sapra*
J. Phys. Chem. C 127, 3609 (2023)

87. "Probing the uniaxial strain-dependent valley drift and Berry curvature in monolayer MoSi₂N₄"
S. Sheoran, M. Jain, R. Moulik, S. Bhattacharya
Phys. Rev. Mater. 7, 114003 (2023)

86. "Theoretical evaluation of oxynitride, oxyfluoride and nitrofluoride perovskites with promising photon absorption properties for solar water splitting"
M. Jain , D. Gill, S. Monga, S. Bhattacharya
J. Phys. Chem. C 127, 15620 (2023)

85. "Manipulation of valley and spin properties in two-dimensional Janus WSiGeZ₄ (Z=N, P, As) through symmetry control"
S. Sheoran, A. Phutela, R. Moulik, S. Bhattacharya
J. Phys. Chem. C 127, 11396 (2023)

84. "Ultra-Flexible and Transparent MoS₂/β-Ga₂O₃ Heterojunction-based Photodiode with Enhanced Photoresponse by Piezo-phototronic Effect"
M. Sharma, A. Singh, A. Kapoor, S. Kaushik, B. Tak, S. Bhattacharya, R. Singh
ACS Appl. Electron. Mater. 5, 2296 (2023)

83. "Highly Enhanced Defects Driven Room Temperature Ferromagnetism in Mixed-phase MoS₂-MoO_x films"
P. Singh, S. Ghosh, M. Jain, A. Singh, R. Singh, M. Balal, S. Roy Barman, U. Kentsch, S. Zhou, S. Bhattacharya, P. Srivastava
J. Phys. Chem. C 127, 16010 (2023)

82. "Retarded Cooling and Transfer Dynamic of Hot Excitons in CsPbBr₃ Perovskite Quantum Dots/g-CN Nanosheets: Studied via Ultrafast Transient Absorption Spectroscopy"
V. Nagal, V. Kumar, M. Jain, S. Saini, K. Singh, M. Kumar, S. Bhattacharya*, R. Ahmad*, A. Hafiz*
ACS Appl. Nano Mater. 6, 8894 (2023)

81. "Tailoring Defects in SrTiO₃ by One Step Approach for Realizing Photocatalytic Nitrogen Fixation in Pure Water"
A. Kumar, M. Sharma^$, S. Sheoran^$, S. Jaiswal^$, A. Patra*, S. Bhattacharya*, V. Krishnan*
Nanoscale 15, 11667 (2023)

80. "Electrocatalytic Study for Hydrogen Evolution Reaction on MoS₂/BP and MoSSe/BP in Acidic Media"
A. Singh, M. Jain, P. Bhumla, S. Bhattacharya
Nanoscale Adv. 5, 5332 (2023)

79. "Coupled spin-valley, Rashba Effects and Hidden Persistent Spin Polarization in WSi₂N₄ Family"
S. Sheoran, S. Monga, A. Phutela, S. Bhattacharya
J. Phys. Chem. Lett. 14, 1494 (2023)

78. "Vacancy-ordered Double Perovskites A₂BX₆ (A = Cs, B = Pt, Pd, Te, Sn, X = I): An Emerging Class of Thermoelectric Materials"
P. Bhumla, M. Jain, S. Sheoran, S. Bhattacharya
J. Phys. Chem. Lett. 13, 11655 (2022)

77. "Synergistic effect of work function and acoustic impedance mismatch for improved thermoelectric performance in GeTe-WC composite"
A. Kumar, P. Bhumla, A. Kosonowski, K. Wolski, S. Zapotoczny, S. Bhattacharya*, K. T. Wojciechowski*
ACS Appl. Mater. Interfaces 14, 44527 (2022)

76. "Exploring Strong and Weak Topological States on Isostructural Substitutions in TlBiSe₂"
A. Phutela, P. Bhumla, M. Jain, S. Bhattacharya
Sci. Rep. 12, 21970 (2022)

75. "SO₃ decomposition over silica modified β–SiC supported CuFe₂O₄ catalyst: Effects of Si treated support and Fe-O-vacancy-Cu on catalyst activity"
S. Tomar, D. Gill, K. Kondamudi, S. Upadhyayula, S. Bhattacharya
Nanoscale 14, 6876 (2022)

74. "Chalcogenide Perovskites (ABS₃; A=Ba, Ca, Sr, and B=Hf, Sn): An Emerging Class of Semiconductors for Optoelectronics"
P. Basera, S. Bhattacharya
J. Phys. Chem. Lett. 13, 6439 (2022)

73. "Emergence of cubic ordered full-plane persistent spin textures in lead-free materials"
S. Sheoran, P. Bhumla, S. Bhattacharya
Phys. Rev. Mater. 6, 094602 (2022)

72. "Sn/Ge Substitution in ((C_nH_2n−1NH₃)₂PbI₄; n=3-6): An Emerging 2D Layered Hybrid Perovskites with Enhanced Optoelectronic Properties"
D. Gill^$, G. Yadav^$, S. Bhattacharya
J. Phys. Chem. C 126, 13957 (2022)

71. "Organogel-assisted porous organic polymer embedding Cu NPs for selectivity control in the semi hydrogenation of alkynes"
R. Paul^$, S. C. Shit^$, A. Singh^$, R. J. Wong, D. Q. Dao, B. Joseph, W. Liu*, S. Bhattacharya*, J. Mondal*
Nanoscale 14, 1505 (2022)

70. "Low-Cost Scalable Preparation of Ultrathin Boron Nanosheets and their Catalytic Application"
H. Chand, A. Kumar^$, P. Bhumla^$, B. R. Naik^$, V. Balakrishnan, S. Bhattacharya*, V. Krishnan*
Adv. Mater. Interf. 9, 2200508 (2022)

69. "Excitonic and Polaronic Effects in Lead Free Double Perovskites from Manybody Perturbation Theory"
M. Jain, P. Bhumla, M. Kumar, S. Bhattacharya
J. Phys. Chem. C 126, 6753 (2022)

68. "Controlled Synthesis of Ru-single-atoms on Ordered Mesoporous Phosphine Polymer for Microwave-assisted Conversion of Biomass-derived Sugars to Artificial Sweeteners"
A. Modak^$, D. Gill^$, A. Mankar, V. Bhasin, C. Nayak, K. K. Pant, S. Bhattacharya
Nanoscale 14, 15875 (2022)

67. "Metalated Porous-Organic-Polymer Renders Mustard-Gas Simulant Harmless: Core Planarity Matters"
R. Paul^$, C. Sarkar^$, M. Jain^$, S. Xu, K. Borah, D. Q. Dao, C. Pao, S. Bhattacharya*, J. Mondal*
Chem. Commun. 58, 7789 (2022)

66. "Rashba spin splitting and anomalous spin textures in the bulk ferroelectric oxide perovskite KIO₃"
S. Sheoran, M. Kumar, P. Bhumla, S. Bhattacharya
Mater. Adv. 3, 4170 (2022)
(This article is selected for cover page)

65. "Origin of Rashba Spin-splitting and Strain Tunability in Ferroelectric Bulk CsPbF₃"
P. Bhumla, D. Gill, S. Sheoran, S. Bhattacharya
J. Phys. Chem. Lett. 12, 9539 (2021)

64. "Exploring Exciton and Polaron Dominated Photo-physical Phenomena in Ba_n+1Zr_nS_3n+1 (n=[1,3]) Ruddlesden-Popper Phases from Manybody Perturbation Theory"
D. Gill, A. Singh, M. Jain, S. Bhattacharya
J. Phys. Chem. Lett. 12, 6698 (2021)

63. "Optoelectronic Properties of Chalcogenide Perovskites from Manybody Perturbation Theory"
M. Kumar, A. Singh, D. Gill, S. Bhattacharya
J. Phys. Chem. Lett. 12, 5301 (2021)

62. "Unraveling the Structural and Morphological Stability of Oxygen Vacancy Engineered Leaf-Templated CaTiO₃ towards Photocatalytic H₂ Evolution and N₂ Fixation Reactions"
A. Kumar, M. Kumar, V. N. Rao, S. Bhattacharya*, V. Krishnan*
J. Mater. Chem. A 9, 17006 (2021)

61. "Engineering Electronic Structure and Lattice Dynamics to Achieve Enhanced Thermoelectric Performance of Mn-Sb Co-doped GeTe"
A. Kumar*, P. Bhumla, T. Parashchuk, S. Baran, S. Bhattacharya*, K. T. Wojciechowski*
Chem. Mater. 33, 3611 (2021)

60. "Theoretical Insights of Excitonic Effect in Lead Bromide Perovskites"
M. Jain, D. Gill, P. Bhumla, P. Basera, S. Bhattacharya
Appl. Phys. Lett. 118, 192103 (2021)

59. "MoS₂ and Janus (MoSSe) Based 2D van der Waals Heterostructures: Emerging Direct Z-scheme Photocatalysts"
A. Singh, M. Jain, S. Bhattacharya
Nanoscale Adv. 3, 2837 (2021)

58. "Study of Linear and Nonlinear Optical Properties of Excitons in Primary Cyclic Ammonium (C_nH_2n-1NH₂; n= 3 to 8) Based Inorganic-Organic Hybrid Semiconductor Series"
K.M. Dehury, P. K. Kanaujia, Md. Adnan, M. Kumar, S. Bhattacharya*, G. V. Prakash*
J. Phys. Chem. C 125, 6821 (2021)

57. "Lead-Free Alloyed Double Perovskite Nanocrystals of Cs₂(Na_xAg_1-x)BiBr₆ with Tunable Band Gap"
R. Lamba, P. Basera, S. Singh, S. Bhattacharya*, S. Sapra*
J. Phys. Chem. C 125, 1954 (2021)

56. "Role of Oxygen Vacancy Defects in the Regeneration of Deactivated CuO-Cu₂O/In₂O₃ Nanocomposite Catalyst for Selective Electrochemical Reduction of CO₂ to CO"
P. Devi, A. Singh, K. Malik, A. Verma, S. Bhattacharya*, J. P. Singh*
J. Electrochem. Soc. 168, 066518 (2021)

55. "Unravelling the Reactivity of Metastable Molybdenum Carbide Nanoclusters in C-H Bond Activation of Methane, Ethane and Ethylene"
S. Balyan, S. Saini, T. S. Khan*, K. K. Pant, P. Gupta*, S. Bhattacharya*, M. A. Haider*
Nanoscale 13, 4451 (2021)

54. "Interfacial Engineering at Nanoscale for Enhanced Electrocatalytic Water Splitting using MoSe₂–Cu₂S Nanoheterostructures"
Md. S. Hassan, P. Basera, S. Gahlawat, P. Ingole, S. Bhattacharya*, S. Sapra*
J. Mater. Chem. A 9, 9837 (2021)

53. "Metal-Organic Frameworks Functional Smart Textiles for Capture of Harmful Aromatic Pollutants from Ambient Air"
H. S. Jhinjer, A. Singh, S. Bhattacharya*, M. Jassal*, A. Agrawal*
J. Hazard. Mater. 411, 125056 (2021)

52. "Capturing excitonic and polaronic effects in lead iodide perovskites from many-body perturbation theory"
P. Basera, A. Singh, D. Gill, S. Bhattacharya
J. Mater. Chem. C 9, 17113 (2021)

51. "High-Throughput Screening for Bandgap Engineering by Sublattice Mixing of Cs₂AgBiCl₆ from First-Principles"
D. Gill, P. Bhumla, M. Kumar, S. Bhattacharya
J. Phys. Mater. 4, 025005 (2021)

50. "Theoretical Insights into C−H Bond Activation of Methane by Transition Metal Clusters: The Role of Anharmonic Effects"
P. Bhumla, M. Kumar, S. Bhattacharya
Nanoscale Adv. 3, 575 (2021)

49. "Sublattice Mixing in Cs₂AgInCl₆ for Enhanced Optical Properties from First-principles"
M. Kumar, M. Jain, A. Singh, S. Bhattacharya
Appl. Phys. Lett. 118, 021901 (2021)

48. "Insights into enhanced stability and activity of silica modified SiC supported iron oxide catalyst in sulfuric acid decomposition"
S. Pathak, S. Saini, K. Kondamudi, S. Upadhyayula, S. Bhattacharya
Applied Catalysis B: Environmental 284, 119613 (2021)

47. "Electronic Effect in a Highly Efficient Ruthenium Catalyst Designed in Nanoporous N-Functionalized Carbon for Selective Hydrogenation of Heteroarenes"
D.Chandra*, S. Saini, S. Bhattacharya*, A. Bhaumik, K. Kamata, M. Hara*
ACS Appl. Mater. Interfaces 12, 52668 (2020)

46. "An Innovative Approach to Photo-Chemiresistive Sensing Technology: Surface Fluorinated SnO₂ for VOCs Detection"
G. Bahuguna, I. Mondal, M. Verma, M. Kumar, S. Bhattacharya, R. Gupta, G. U. Kulkarni
ACS Appl. Mater. Interfaces 12, 37320 (2020)

45. "Understanding the Ionic Diffusivity in (Meta)Stable (Un)Doped Solid State Electrolyte from First-principles: A Case Study of LISICON"
D. Gill, M. Kumar, P. Basera, S. Bhattacharya
J. Phys. Chem. C 124, 17485 (2020)

44. "Understanding the Role of Sn Substitution and Pb-Vacancy in Enhancing the Stability of CH(NH₂)₂Pb_1−X−YSn_XVac_YBr₃: A hybrid Density Functional Approach"
M. Jain, A. Singh, P. Basera, M. Kumar, S. Bhattacharya
J. Mater. Chem. C 8, 10362 (2020)

43. "Theoretical Insights of Codoping to Modulate Electronic Structure of TiO₂ and SrTiO₃ for Enhanced Photocatalytic Efficiency"
M. Kumar, P. Basera, S. Saini, S. Bhattacharya
Sci. Rep. 10, 15372 (2020)

42. "Metastability Triggered Reactivity in Clusters at Realistic Conditions: A Case Study of N-doped (TiO₂)_n for Photocatalysis"
S. Saini, P. Basera, M. Kumar, P. Bhumla, S. Bhattacharya
J. Phys. Mater. 4, 015001 (2020)

41. "Reducing Lead-toxicity in MAPbI₃:Why Sn Substitution Should be Preferred to Pb Vacancy for Optimum Solar Cell Efficiency "
P. Basera, M. Kumar, S. Saini, S. Bhattacharya
Phys. Rev. B 101, 054108 (2020)

40. "Enhanced Photoresponse due to Efficient Charge Transfer in 4-Aminothiophenol Functionalized MoSe₂−CsPbBr₃ Nanohybrids"
Md. S. Hassan, P. Basera, S. Bera, M. Mittal, S. Ray, S. Bhattacharya*, S. Sapra*
ACS Appl. Mater. Interfaces 12, 7317 (2020)

39. "Role of Defects in Photocatalytic Water Splitting: Monodoped vs Codoped SrTiO₃"
M. Kumar, P. Basera, S. Saini, S. Bhattacharya
J. Phys. Chem. C 124, 10272 (2020)

38. "Importance of Many-Body Dispersion in the Stability of Vacancies and Antisites in Free-Standing Monolayer of MoS₂ from First-Principles Approaches"
A. Singh, P. Basera, S. Saini, M. Kumar, S. Bhattacharya
J. Phys. Chem. C 124, 1390 (2020)

37. "Selective Electrochemical Reduction of CO₂ to CO on CuO/In₂O₃ Nanocomposite: Role of Oxygen Vacancies"
P. Devi, K. Malik, E. Arora, S. Bhattacharya,V. Kalendra, K. V. Lakshmi, A. Verma, J. P. Singh
Catal. Sci. Technol. 9, 5339 (2019)

36. "Band Gap Engineering in Cs₂(Na_xAg_1−x)BiCl₆ Double Perovskite Nanocrystals"
R. Singh, P. Basera, S. Bhattacharya*, S. Sapra*
J. Phys. Chem. Lett. 10, 5173 (2019)

35. "Self Energy and Excitonic Effect in (Un)Doped TiO₂ Anatase: A Comparative Study of Hybrid DFT, GW and BSE to Explore Optical Properties"
P. Basera, S. Saini, S. Bhattacharya
J. Mater. Chem. C 7, 14284 (2019)

34. "Stabilization of Cubic Phase at Room Temperature in Pure Nano-Crystalline Zirconia Thin Films: A Combined Experimental and First-Principles Based Investigation"
P. Kalita, S. Saini, P. Rajput, S. N. Jha, D. Bhattacharyya, S. Ojha, D. K. Avasthi, S. Bhattacharya*, S. Ghosh*
Phys. Chem. Chem. Phys. 21, 22482 (2019)

33. "Stability of Non-Metal Dopants to Tune the Photo-Absorption of TiO₂ at Realistic Temperatures and Oxygen Partial Pressures: A Hybrid DFT Study"
P. Basera, S. Saini, E. Arora, A. Singh, M. Kumar, S. Bhattacharya
Sci. Rep. 9, 11427 (2019)

32. "Unraveling Thermodynamic Stability, Catalytic Activity and Electronic Structure of [TM_xMg_yO_z]^+/0/− Clusters at Realistic Conditions: A Hybrid DFT and Ab Initio Thermodynamics Study"
S. Saini, P. Basera, E. Arora, S. Bhattacharya
J. Phys. Chem. C 123, 15495 (2019)

31. "Elucidating the Role of Temperature and Pressure to the Thermodynamic Stability of Charged Defects in Complex Metal-Hydrides: A Case Study of NaAlH₄"
E. Arora, S. Saini, P. Basera, M. Kumar, A. Singh, S. Bhattacharya
J. Phys. Chem. C 123, 62 (2019)

30. "Elucidating the Origin of Magnetic Ordering in Ferroelectric BaTiO_3-d Thin Film via Electronic Structure Modification"
S. Majumder, P. Basera, M. Tripathi, R. J. Choudhary*, K. Bapna, S. Bhattacharya*, D. Phase
J. Phys. Cond. Mat. 31, 205001 (2019)

29. "Structure and Electronic Properties of Transition-Metal/Mg Bimetallic Clusters at Realistic Temperatures and Oxygen Partial Pressures"
S. Saini, D. Sarker, P. Basera, S. Levchenko, L. Ghiringhelli, S. Bhattacharya
J. Phys. Chem. C 122, 16788 (2018).

28. "GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction"
F. Curtis, X. Li, T. Rose, A. Mayagoitia, S. Bhattacharya, L. Ghiringhelli, N. Marom
J. Chem. Theory Comput. 14, 2246 (2018).

27. "Evidence of Local Structural Influence on the Shape Driven Magnetic Anisotropy in Electronically Excited
Ni Nanoparticles Embedded in SiO₂ Matrix"

D. Sarker, S. Bhattacharya, H. Kumar, P. Srivastava, S. Ghosh
Sci. Rep. 8, 1040 (2018)

26. "Theoretical Evidence for Unexpected O-rich Phases at Corners of MgO Surfaces"
S. Bhattacharya*, D. Berger, K. Reuter, L. Ghiringhelli, S. Levchenko*
Phys. Rev. Materials (Rapid Commun.) 1, 071601(R) (2017)

25. "Report on the Sixth Blind Test of Organic Crystal Structure Prediction Methods"
A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya et al.
Acta Cryst. B72, 439 (2016)

24. "Triggering of Spin-Flipping-Modulated Exchange Bias in FeCo Nanoparticles by Electronic Excitation"
D. Sarker, S. Bhattacharya, P. Srivastava, S. Ghosh
Sci. Rep. 6, 39292 (2016)

23. "A Fast and Effective Approach for Reversible Wetting-Dewetting Transitions on ZnO Nanowires"
K. Yadav, B. R. Mehta, S. Bhattacharya, J. P. Singh
Sci. Rep. 6, 35073 (2016)

22. "Unraveling the Role of Vacancies in the potentially Promising Thermoelectric Clathrates Ba₈Zn_xGe_46−x−y▢_y"
A. Bhattacharya, S. Bhattacharya
Phys. Rev. B 94, 094305 (2016)

21. "Micro-Structural Origin of Elongation in Swift Heavy Ion Irradiated Ni Nanoparticles : A Combined EXAFS and DFT Study"
D. Sarker, S. Bhattacharya , S. Ghosh, P. Srivastava
Acta Materialia 121, 37 (2016)

20. "Atomic, Electronic, and Magnetic Properties of Bimetallic ZrCo Clusters: A First-Principles Study"
D. Chattaraj, S. Bhattacharya , S. Dash, C. Majumder
J. Appl. Phys. 120, 094301 (2016)

19. "Unraveling the Origin of Enhanced Field Emission from Shape Engineered FeCo Nanoparticles
Embedded in a SiO₂ Matrix: A Combined Experimental and First-Principles Based Study"
D. Sarker, S. Bhattacharya et al.
ACS Appl. Mater. Interfaces 8, 4994 (2016)

18."Exploring N-Rich Phases in Li_xN_y Clusters for Hydrogen Storage at Nano-Scale"
A. Bhattacharya, S. Bhattacharya
J. Phys. Chem. Lett., 6, 3726 (2015)

17."Tuning the Wettability of Indium Oxide Nanowires from Superhydrophobic to Nearly Superhydrophilic:
Effect of Oxygen-Related Defects"
K. Yadav, B. R. Mehta, K. V. Lakshmi, S. Bhattacharya, J. P. Singh
J. Phys. Chem. C 119, 16026 (2015)

16."Formation of Water Chains on CaO(001): What Drives the 1D Growth?"
X. Zhao, X. Shao, Y. Fujimori, S. Bhattacharya, L. M. Ghiringhelli, H. Freund, M Sterrer, N. Nilius, S. V. Levchenko
J. Phys. Chem. Lett. 6, 1204 (2015)

15."Computational Design of Nanoclusters by Property-Based Genetic Algorithms: Tuning the Electronic Properties of (TiO₂)_n Clusters"
S. Bhattacharya*, B. H. Sonin, C. J. Jumonville, L. M. Ghiringhelli*, N. Marom*
Phys. Rev. B (Rapid Commun.) 91, 241115(R) (2015)

14. "A First-Principles Study of the III–IV–V Semiconductor Nanosheets"
A. Bhattacharya, S. Bhattacharya, G. P. Das
Phys. Chem. Chem. Phys. 17, 1039 (2015)

13. "Efficient Ab Initio Schemes for Finding Thermodynamically Stable and Metastable Atomic Structures: Benchmark of CaScade Genetic Algorithms"
S. Bhattacharya*, S. V. Levchenko, L. M. Ghiringhelli*, M. Scheffler
New. J. Phys. 16, 123016 (2014)

12. "Stability and Metastability of Clusters in a Reactive Atmosphere: Theoretical Evidence for Unexpected Stoichiometries of MgMO_x"
S. Bhattacharya*, S. V. Levchenko, L. M. Ghiringhelli, M. Scheffler
Phys. Rev. Lett. 111, 135501 (2013)

11. "Exploring Semiconductor Substrates for Silicene Epitaxy"
A. Bhattacharya, S. Bhattacharya, G. P. Das
Appl. Phys. Lett. 103, 123113 (2013)

10. "Dehydrogenation Mechanism of Monoammoniated Lithium Amidoborane [Li(NH₃)NH₂BH₃]"
S. Bhattacharya, Z. Xiong, G. Wu, P. Chen, Y. P. Feng, C. Majumder, G. P. Das
J. Phys. Chem. C 116, 8859 (2012)

9."Anti-Kubas Type Interaction in Hydrogen Storage on a Li Decorated BHNH Sheet: A First-Principles Based Study"
S. Bhattacharya*, A. Bhattacharya, G. P. Das
J. Phys. Chem. C 116, 3840 (2012)

8. "Band Gap Engineering by Functionalization of BN Sheet"
A. Bhattacharya, S. Bhattacharya, G. P. Das
Phys. Rev. B 85, 035415 (2012)

7. "Strain-Induced Band-gap Deformation of H/F Passivated Graphene and h-BN Sheet"
A. Bhattacharya, S. Bhattacharya, G. P. Das
Phys. Rev. B 84, 075454 (2011)

6. "Third Conformer of Graphane: A First-Principles Density Functional Theory Study"
A. Bhattacharya, S. Bhattacharya, C. Majumder, G. P. Das
Phys. Rev. B 83, 033404 (2011)

5. "First Principles Prediction of the Third Conformer of Hydrogenated BN Sheet"
A. Bhattacharya, S. Bhattacharya, G. P. Das
physica status solidi (RRL)-Rapid Research Letters 4, 368 (2010)

4."Transition-Metal Decoration Enhanced Room-Temperature Hydrogen Storage in a Defect-Modulated Graphene Sheet"
A. Bhattacharya, S. Bhattacharya, C. Majumder, G. P. Das
J. Phys. Chem. C 114, 10297 (2010)

3. "Ti-Decorated BC4N Sheet: A Planar Nanostructure for High-Capacity Hydrogen Storage"
S. Bhattacharya, C. Majumder, G. P. Das
J. Phys. Chem. C (Letter) 113, 15783 (2009)

2. "Hydrogen Storage in Ti-Decorated BC₄N Nanotube"
S. Bhattacharya C. Majumder, G. P. Das
J. Phys. Chem. C (Letter) 112, 17487 (2008)

1. "Lithium Calcium Imide [Li₂Ca(NH)₂] for Hydrogen Storage: Structural and Thermodynamic Properties"
S. Bhattacharya, G. Wu, P. Chen, Y. P. Feng, G. P. Das
J. Phys. Chem. B 112, 11381 (2008)

3. “First Principles Design of Complex Chemical Hydrides as Hydrogen Storage Materials”
S. Bhattacharya, G. P. Das
Concepts and Methods in Modern Theoretical Chemistry. Eds. S.K .Ghosh and P.K. Chattaraj (CRC Press, 2012)

2.“3d Transition Metal Decorated B-C-N Composite Nanostructures for Efficient Hydrogen Storage: A First-Principles Study”
S. Bhattacharya, C. Majumder, G.P. Das
Bull. Mater. Sci. 32, 353 (2009); reprinted in the special issue of MRSI, C.N.R. Rao’s 75th Birthday, “Diversity in Materials Science”, Ed. S.B Krupanidhi and H.K. Bhat, p.137 (2009).

1.“First-Principles Design of Novel Materials for Hydrogen Storage”
S. Bhattacharya
Physics Teacher volume 51, issue 3 & 4, page 15-23, July-Dec. 2009.