1. R. Das, R. Paul, A. Parui, A. Shrotri, C. Atzori, K. A. Lomachenko, A. K. Singh, J. Mondal, S. C. Peter, Engineering the Charge Density on an In2.77S4/Porous Organic Polymer Hybrid Photocatalyst for CO2-to-Ethylene Conversion Reaction, J. Am. Chem. Soc., 145, 422 (2023)
  2. K. Das, R. Das, M. Riyaz, A. Parui, D. Bagchi, A. K. Singh, A. K. Singh, C. P. Vinod, S. C. Peter, Intrinsic Charge Polarization in Bi19S27Cl3 Nano Roads Promotes Selective C-C Coupling Reaction During Photoreduction of CO2 to Ethanol, Adv. Mater., In Press (2022)
  3. S. Swetlana, A. Rout, A. K. Singh, Machine Learning Assisted Interpretation of Creep and Fatigue Life in Titanium Alloys, APL Machine Learning, Just Accepted (2022)
  4. N. Khatavkar, and A. K. Singh, Highly interpretable machine learning framework for prediction of mechanical properties of nickel based superalloys, Phys. Rev. Materials, 6, 123603 (2022)
  5. P. Kumbhakar, A. Parui, R. S. Ambekar, M. Mukherjee, S. Siddique, N. M. Pugno, A. K. Singh, and C. S. Tiwary, Rain Energy Harvesting Using Atomically Thin Gadolinium Telluride Decorated 3D Printed Nanogenerator, Adv. Sustain. Syst., 6, 2200296 (2022)
  6. J. S. Kim, N. Maity, M. Kim, S. Fu, R. Juneja, A. K. Singh, D. Akinwande, and J. F. Lin, Strain-Modulated Interlayer Charge and Energy Transfers in MoS2/WS2 Heterobilayer, ACS Appl. Mater. Interfaces, 14, 46841-46849 (2022).
  7. A. Parui, P. Srivastava, and A. K. Singh, Selective Reduction of CO2 on Ti2C(OH)2 MXene through Spontaneous Crossing of Transition States,  ACS Appl. Mater. Interfaces, 14, 40913-40920 (2022).
  8. R. Pathak, P. Dutta, A. Srivastava, D. Rawat, R. K. Gopal, A. K. Singh, A. Soni, and K. Biswas, Strong Anharmonicity-Induced Low Thermal Conductivity and High n-type Mobility in Topological Insulator Bi1.1Sb0.9Te2S, Angew. Chem. Int. Ed., 61, e202210783 (2022)
  9. M. Mukherjee, A. Srivastava, and A. K. Singh, Recent Advances in Designing Thermoelectric Materials,  J. Mater. Chem. C, 10, 12524-12555 (2022)
  10. S. Chakraborty, S. Marappa, S. Agarwal, D. Bagchi, A. Rao, C. Vinod, S. Peter, A. K. Singh, and M. Eswaramoorthy, Improvement in oxygen evolution performance of NiFe layered double hydroxide grown in presence of 1T rich MoS2ACS Appl. Mater. Interfaces, 14, 31951 (2022).
  11. P. V. Sarma, R. Nadarajan, R. Kumar, R. M. Patinharayil, N. Biju, S. Narayanan, G. Gao, C. S. Tiwary, M. Thalakulam, R. Kini, A. K. Singh, P. M Ajayan and M. Shaijumon, Growth of Highly Crystalline Ultrathin Two-dimensional Selenene, 2D Mater., 9, 045004 (2022)
  12. M. Dey, S. Chowdhury, S. Kumar, and A. K. Singh, Quantum Confinement Effect on Defect Level of Hydrogen Doped Rutile VO2 Nanowires, J. Appl. Phys., 131, 235702 (2022)
  13. A. Srivastava, M. Mukherjee,  and A. K. Singh, Decoupled atomic contribution boosted high thermoelectric performance in mixed cation spinel oxides ACo2O4, Appl. Phys. Lett., 120, 243901 (2022)
  14. C. C. Gowda, A. Mathur, A. Parui, P. Kumbhakar, P. Pandey, S. Sharma, A. Chandra, A. K. Singh, A. Halder, C. S. Tiwary, Understanding the electrocatalysis OER and ORR activity of ultrathin spinel Mn3O4, J. Ind. Eng. Chem., 113, 153-160 (2022)
  15. A. Singh, M. Dey, and A. K. Singh, Origin of layer-dependent electrical conductivity of transition metal dichalcogenides, Phys. Rev. B, 105, 165430 (2022)
  16. S. Agarwal, A. K. Singh, Electroreduction of CO2 with Tunable Selectivity on Au-Pd Bimetallic Catalyst: A First Principle Study, ACS Appl. Mater. Interfaces, 14, 11313-11321 (2022).
  17. S. Shetty, M. Gayen, S. Agarwal, D. Chatterjee, A. K. Singh, N. Ravishankar, Tuning Catalytic Activity in Ultrathin Bimetallic Nanowires via Surface Segregation: Some Insights, J. Phys. Chem. Lett., 13, 770−776 (2022).
  18. B. Sarkar, A. Parui, D. Das, A. K. Singh and K. K. Nanda, Interfacial electron transfer strategy to improve the hydrogen evolution catalysis of CrP heterostructure, Small, 18, 2106139 (2022)
  19. E. Rathore, R. Juneja, D. Sarkar, S. Roychowdhury, M. Kofu, K. Nakajima, A. K. Singh, and K. Biswas, Enhanced Covalency and Nanostructured Phonon Scattering Lead to High Thermoelectric Performance in n-type PbS, Mater. Today Energy, 24, 100953 (2022)
  20. H. Lee, J.-H. Park, N. Maity, D. Kim, D. Jang, C. Kim, Y.-G. Yoon, A. K. Singh, Y. Han, and S.-G. Yoon, Diffusion-enhanced preferential growth of 𝑚-oriented GaN micro-domains on directly grown graphene with a large domain size on Ti/SiO2/Si(001), Mater. Today Commun., 30, 103113 (2022)
  21. P. Upadhyay, N. Maity, R. Kumar, P. K. Barman, A. K. Singh, and P. K. Nayak, Layer parity dependent Raman-active modes and crystal symmetry in ReS2Phys. Rev. B, 105, 045416 (2022)
  22. R. Das, S. Sarkar, R. Kumar, S. D. Ramarao, A. Cherevotan, M. Jasil, C. Vinod, A. K. Singh, and S. Peter, Noble Metal Free Heterojunction Photocatalyst for Selective CO2 Reduction to Methane upon Induced Strain Relaxation,  ACS Catal., 12, 687-697 (2021).
  23. R. Kumar, and A. K. Singh, Chemical Hardness-driven Interpretable Machine Learning Approach for Rapid Search of Photocatalysts, npj Comput. Mater., 7, 197 (2021).
  24. N. K. Katiyar, S. Dhakar, A. Parui, P. Gakhad, A. K. Singh, K. Biswas, C. S. Tiwary, and S. Sharma, Electrooxidation of Hydrazine Utilizing High-Entropy Alloys: Assisting the Oxygen Evolution Reaction at the Thermodynamic Voltage,  ACS Catal., 11, 14000–14007 (2021).
  25. S. Satsangi, A. Mishra, and A. K. Singh, Feature Blending: An Approach Towards Generalized Machine Learning Models for Property Prediction, ACS Phys. Chem Au, 2, 16-22 (2022).
  26. L. Sharma, N. K. Katiyar, A. Parui, R. Das, R. Kumar, C. S. Tiwary, A. K. Singh, A. Halder, and K. Biswas, Low-cost high entropy alloy (HEA) for high-efficiency oxygen evolution reaction (OER), Nano Res., 15, 4799-4806 (2021).
  27. R. K. Barik, and A. K. Singh, Accelerated discovery of valley polarized quantum anomalous hall effect in MXenes,  Chem. Mater., 33, 6311–6317 (2021).
  28. A. Singh, and A. K. Singh, Atypical behaviour of intrinsic defects and promising dopants in 2D-WS2Phys. Rev. Materials, 5, 084001 (2021).
  29. B. Sarkar, A. Parui, A. K. Singh, and K. K. Nanda, Mechanistic study on Nitrogen-doped graphitic carbon-reinforced chromium nitride as durable electrocatalyst for oxygen reduction, J. Mater. Chem. A, 9, 16575-16584 (2021).
  30. S. Agarwal, R. Kumar, R. Arya, and A. K. Singh, Rational Design of Single-Atom Catalysts for Enhanced Electrocatalytic Nitrogen Reduction Reaction, J. Phys. Chem. C, 125, 12585–12593 (2021).
  31. M. Dey, A. Singh, and A. K. Singh, Formation of Small Electron Polaron in Tantalum Oxynitride: Origin of Low Mobility, J. Phys. Chem. C, 125, 11548-11554 (2021).
  32. A. Arora, P. K. Nayak, S. Bhattacharyya, N. Maity, A. K. Singh, A. Krishnan, and M. S. R. Rao, Interlayer excitonic states in a MoSe2/MoSvan der Waals heterostructure, Phy. Rev. B, 103, 205406, (2021).
  33. A. Bhui, M.Dutta, M. Mukherjee, K. S. Rana, A. K. Singh, A. Soni, and K. Biswas, Ultralow Thermal Conductivity in Earth-Abundant Cu1.6Bi4.8S8: Anharmonic Rattling of Interstitial Cu, Chem. Mater., 33, 2993–3001 (2021).
  34. N. Maity, P. Srivastava, H. Mishra, R. Shinde, and A. K. Singh, Anisotropic Interlayer Exciton in GeSe/SnS Van der Waals Heterostructure, J. Phys. Chem. Lett., 12, 1765−1771 (2021).
  35. Y. Zhou, N. Maity, J. F. Lin, A. K. Singh, and Y. Wang, Nonlinear Optical Absorption of ReSDriven by Stacking Order, ACS Photonics, 8, 405-411, (2021).
  36. P. Kumbhakar, C. C. Gowda, P. L. Mahapatra, M. Mukherjee, K. D. Malviya, M. Chaker, A. Chandra, B. Lahiri, P. M. Ajayan, D. Jariwala, A. K. Singh, and C. S. Tiwary, Emerging 2D metal oxides and their applications, Mater. Today, 45, 142-168 (2021).
  37. P. Kumbhakar, M. Mukherjee, A. Pramanik, S. Karmakar, A. K. Singh, C. S. Tiwary, and P. Kumbhakar, Confinement Aided Simultanous Water Cleaning and Energy Harvesting Using Atomically Thin Wurtzite (Wurtzene), Adv. Sustain. Syst., 5, 2000189 (2020).
  38. X. Meng, A. Singh, R. Juneja, Y. Zhang, F. Tian, Z. Ren, A. K. Singh, L. Shi, J.F. Lin, and Y. Wang, Pressure Dependent Behavior of Defect-modulated Band Structure in BAs,  Adv. Mater., 32, 2001942 (2020).
  39. S. Swetlana, N. Khatavkar, and A. K. Singh, Development of Vickers hardness prediction models via microstructural analysis and machine learning, J. Mater. Sci., 55, 15845–15856, (2020).
  40. R. Kumar, and A. K. Singh, Electronic Structure Based Intuitive Design Principle of Single‐Atom Catalysts for Efficient Electrolytic Nitrogen Reduction, ChemCatChem, 12, 5456-5464, (2020).
  41. R. Nandan, H. R. Devi, R. Kumar, A. K. Singh, C. Srivastava, and K. K. Nanda, Inner Sphere Electron Transfer Promotion on Homogeneously Dispersed Fe-NX Centres for Energy Efficient Oxygen Reduction Reaction,  ACS Appl. Mater. Interfaces, 12, 36026–36039, (2020).
  42. M. Mukherjee, S. Satsangi, and A. K. Singh, A Statistical Approach for the Rapid Prediction of Electron Relaxation Time Using Elemental Representatives, Chem. Mater., 32, 6507–6514, (2020).
  43. N. Khatavkar, S. Swetlana, and A. K. Singh, Accelerated prediction of Vickers hardness of Co- and Ni-based superalloys from microstructure and composition using advanced image processing techniques and machine learning, Acta Mater., 196, 295-303, (2020).
  44. T. Pandey, A. Nissimagoudar, A. Mishra, and A. K. Singh, Ultralow Thermal Conductivity and High Thermoelectric Figure of Merit in Mixed Valence In5X5Br (X = S, and Se) Compounds, J. Mater. Chem. A, 8, 13812-13819, (2020).
  45. P. V. Sarma, T. V. Vineesh R. Kumar, V. Sreepal, R. Prasannachandran, A. K. Singh, and M. M. Shaijumon, Nanostructured Tungsten Oxysulfide as an Efficient Electrocatalyst for Hydrogen Evolution Reaction, ACS Catal., 10, 6753–6762, (2020).
  46. K. M. B. Urs, N. K. Katiyar, R. Kumar, K. Biswas, A. K. Singh, C. S. Tiwary, and V. Kamble , Multi-component (Ag–Au–Cu–Pd–Pt) alloy nanoparticle-decorated p-type 2D-molybdenum disulfide (MoS2) for enhanced hydrogen sensing, Nanoscale, 12, 11830-11841, (2020).
  47. Y. Zhou, N. Maity, A. Rai, R. Juneja, X. Meng, A. Roy, Y. Zheng, X. Xu, J. F. Lin, S. K. Banerjee, and A. K. Singh, Y. Wang, Stacking‐Order‐Driven Optical Properties and Carrier Dynamics in ReS2, Adv. Mater. 32,  1908311 (2020).
  48. R. Juneja, and A. K. Singh, Unraveling the role of bonding chemistry in connecting electronic and thermal transport by machine learning, J. Mater. Chem. A 8, 8716-8721, (2020).
  49. N. K. Katiyar, S. Nellaiappan, R. Kumar, K. D. Malviya, K. G. Pradeep, A. K. Singh, S. Sharma, C. S. Tiwary, and K. Biswas, Formic acid and methanol electro-oxidation and counter hydrogen production using nano high entropy catalyst, Mater. Today Energy 16, 100393 (2020).
  50. R. Juneja and A. K. Singh, Guided Patchwork Kriging to Develop Highly Transferable Thermal Conductivity Prediction Models, JPhys Materials, 3, 024006 (2020).
  51. R. Sakurada, Y. Hosokawa, Y. Kaeazoe, R. Juneja and A. K. Singh, First-principles approach to water absorption in belite with dopants, Aci. Mater J, 117, 25 (2020).
  52. S. Nellaiappan, N. Katiyar, R. Kumar, A. Parui, K. Malviya, K. Pradeep, A. K. Singh, S. Sharma, C. Tiwary, and K. Biswas, High-Entropy Alloys as Catalysts for the CO2 and CO Reduction Reactions # Experimental Realization, ACS Catal., 10, 3658-3663, (2020).
  53. G. Prakash, S.Kundu, A. Roy, A. K. Singh, N. Ravishankar and A. K. Sood, Carrier Dynamics in Ultrathin Gold Nanowires: Role of Auger Processes,  Plasmonics, 15, 1151-1158, (2020). 
  54. M. Mukherjee and A. K. Singh, Strong Chemical Bond Hierarchy Leading to Exceptionally High Thermoelectric Figure of Merit in Oxychalcogenide AgBiTeO, ACS Appl. Mater. Interfaces, 12, 8280-8287, (2020).
  55. S. Nellaiappan, R. Kumar, C. Shivakumara, S. Irusta, J. A. Hachtel, J. C. Idrobo, A. K. Singh, C. S. Tiwary, and S. Sharma, Electroreduction of carbon dioxide into selective hydrocarbon at low overpotential using isomorphic atomic substitution in copper oxide, ACS Sustainable Chem. Eng., 8, 179-189, (2020).
  56. M. Pandey, R. Soni, A. Mathur, A. Singh, A. K. Singh, S. Raghavan, and U. Chandni, Noninvasive Subsurface Electrical Probe for Encapsulated Layers in van der Waals Heterostructures, Phys. Rev. A, 12, 064032, (2019).
  57. S. Bhowmick, S. Pal, A. Singh, M.Gupta, D. M. Phase, A. K. Singh, and A. Kanjilal, Revealing carbon mediated luminescence centers with enhanced lifetime in porous alumina, J. Appl. Phys. 126, 164904, (2019).
  58. R. K. Barik, R. Kumar, and A. K. Singh, Topological Phases in Hydrogenated Group 13 Monolayers, J. Phys. Chem. C, 123, 42, 25985-25990, (2019).
  59. R. Kumar, D. Das, E. Munoz, and A. K. Singh, Critical Sublattice Symmetry Breaking: A Universal Criterion for Dirac Cone Splitting, J. Phys. Chem. C, 123, 23082-23088, (2019).
  60. R. Juneja, and A. K. Singh, Rattling-Induced Ultra-low Thermal Conductivity Leading to Exceptional Thermoelectric Performance in AgIn5S8ACS Appl. Mater. & Interfaces, 11, 33894-33900, (2019).
  61. R. Juneja, G. Yumnam, S. Satsangi, and A. K. Singh, Coupling High-throughput Property Map to Machine Learning for Predicting Lattice Thermal Conductivity, Chem. Mater., 31, 14, 5145-5151, (2019).
  62. N. Lertcumfu, F. N. Sayed, S. Shirodkar, S. Radhakrishnana, A. Mishra, G. Rujijanagul, A. K. Singh, B. I. Yakobson, C. S. Tiwary, and P. M. Ajayan, Structure-dependent electrical and magnetic properties of iron oxide composites, physica status solidi (a), 216, 16, 1801004, (2019).
  63. N. Sethulakshmi A. Mishra, P M Ajayan, Y. Kawazoe, A. K. Roy, A. K. Singh, and C. S.Tiwary, Magnetism in two dimensional materials beyond Graphene, Mater. Today, 27, 107-122, (2019).
  64. X. Meng, T. Pandey, J. Jeong, S. Fu, J. Yang, K. Chen, A. Singh, F. He, X. Xu, J. Zhou, W-P Hsieh, A. K. Singh, J-F Lin, and Y. Wang, Thermal Conductivity Enhancement in MoS2 under Extreme Strain, Phys. Rev. Lett., 122, 155901, (2019).
  65.  E. Rathore, R. Juneja, S. P. Culver, N. Minafra, A. K. Singh, W. G. Zeier, and K. Biswas, Origin of Ultralow Thermal Conductivity in n-Type Cubic Bulk AgBiS2: Soft Ag Vibrations and Local Structural Distortion Induced by the Bi 6s2 Lone Pair,  Chem. Mater., 31, 2106-2113, (2019).
  66. M. Khazaei, A. Mishra, N. S. Venkataramanan, A. K. Singh and  S. Yunoki,  ⁠Recent advances in MXenes: From fundamentals to applications, Current Opinion in Solid State & Materials Science, 23, 3, 164-178,  (2019).
  67. A. Singh and A. K. Singh, Origin of n-type conductivity of monolayer MoS2Phys. Rev. B, 99, 121201(R), (2019).
  68. A. Mishra, S. Satsangi, A. C. Rajan, H. Mizuseki, K. R. Lee and A. K. Singh, Accelerated Data-driven Accurate Positioning of the Band-edges of MXenes, J. Phys. Chem. Lett., 10, 780, (2019).
  69. R. K. Rai, S. Islam, A. Roy, G. Agrawal, A. K. Singh, A. Ghosh and N. Ravishankar, Morphology controlled synthesis of low bandgap SnSe2 with high photodetectivity, Nanoscale, 11, 870, (2019).
  70. M. E. DMello, N. Sundaram, A. Singh, A. K. Singh and S. B. Kalidindi, Amine Functionalized Zirconium Metal-Organic Framework as an Effective Chemiresistive Sensor for Acidic Gases, Chem. Commun. 55, 349, (2019).
  71. M. Mukherjee, G. Yumnam, and A. K. Singh, High Thermoelectric Figure of Merit via Tunable Valley Convergence Coupled Low Thermal Conductivity in AIIBIVCV2 Chalcopyrites J. Phys. Chem. C, 122, 29150 (2018).
  72. A. Singh, A. Manjanath and A. K. Singh, Engineering Defect Transition-Levels through van der Waals Heterostructure, J. Phys. Chem. C 122, 24475, (2018).
  73. R. Ahmad and A. K. Singh, Synergistic Core-shell Interactions Enable Ultra-low Overpotentials for Enhanced CO2 Electro-reduction Activity, J. Mater. Chem. A, 6, 21120, (2018).
  74. P. Pandey, S. K. Makineni, A. Samanta, A. Sharma, S. M. Das, B. Nithin, C. Srivastava, A. K. Singh, D. Raabe, B. Gault, and K. Chattopadhyaya, Elemental site occupancy in the L12 A3B ordered intermetallic phase in Co-based superalloys and its influence on the microstructure Acta Materialia, 140, 163, (2018).
  75. S. Radhakrishnan, D. Das, L. Deng, P. M. Sudeep, G. Colas, C. de los Reyes, S. Yazdi, C.-W. Chu, A. A. Martí, C. S. Tiwary, T. Filleter, A. K. Singh, and P. M. Ajayan, An Insight into the Phase Transformation of WS2 upon Fluorination Adv. Mater., 1803366, (2018).
  76. A. P. Balan , S. Radhakrishnan, R. Kumar, R. Neupane, S. K. Sinha, L. Deng, C. A. de los Reyes, A. Apte, B. M. Rao, M. Paulose, R. Vajtai, C. W. Chu, G. Costin, A. A. Martí, O. K. Varghese, A. K. Singh, C. S. Tiwary, M. R. Anantharaman, and P. M. Ajayan, A Non-van der Waals Two-Dimensional Material from Natural Titanium Mineral Ore Ilmenite Chem. Mater. 30 5923 (2018).
  77. R. K. Barik, R. L. Shinde, and A. K. Singh, Multiple Triple-Point Fermions in Heusler Compounds J. Phys. Cond. Mat. 30, 375702 (2018) Cover Article.
  78. R. Shinde, and A. K. Singh, Nonlinear Polarization and Low-Dissipation Ultrafast Optical Switching in Phosphorene J. Phys. Chem. C 122, 19146 (2018).
  79. A. C. Rajan, A. Mishra, S. Satsangi, R. Vaish, H. Mizuseki, K. R. Lee and A. K. Singh, Machine-Learning-Assisted Accurate Band Gap Predictions of Functionalized MXene Chem. Mater. 30, 4031 (2018).
  80.  R. Juneja, R. Shinde, and A. K. Singh, Pressure-Induced Topological Phase Transitions in CdGeSb2 and CdSnSb2J. Phys. Chem. Lett. 9, 2202 (2018).
  81. J. S. Kim, R. Juneja, N. P. Salke, W. Palosz, V. Swaminathan, S. Trivedi, A. K. Singh, D. Akinwande and J. Lin, Structural, Vibrational, and Electronic Topological Transitions of Bi1.5Sb0.5Te1.8Se1.2 under Pressure J. Appl. Phys. 123, 115903 (2018)
  82. G. Yamnam, T. Pandey, and A. K. Singh, Interplay of Structural and Bonding Characters in Thermal Conductivity and Born-Effective Charge of Transition Metal Dichalcogenides J. Phys. Chem. C 122, 2521 (2018)
  83. V. Kochat*, A. Samanta*, Y. Zhang, S. Bhowmick, P. Manimunda, S. A. S. Asif, A. Stender, R. Vajtai, A. K. Singh, C. S. Tiwary, P. M. Ajayan, Atomically thin gallium layers from solid-melt exfoliation Science Advances 4, e1701373 (2018)
  84. R. Kumar, D. Das, and A. K. Singh, C2N/WS2 Van der Waals Type-II Heterostructure as a Promising Water Splitting Photocatalyst J. Catal. 359, 143 (2018)
  85. R. Koizumi, S. Ozden, A. Samanta, A. P. Alves, A. Mishra, G. Ye, G. G. Silva, R. Vajtai, A. K. Singh, C. S. Tiwary, and P. M. Ajayan, Origami inspired Three-Dimensional Interconnected Molybdenum Carbide Nanoflakes Adv. Mater. Interfaces 1701113 (2018)
  86. S. Shetty, S. K. Sinha, R. Ahmad, A. K. Singh, G. Van Tendeloo, and N. Ravishankar, Existence of Tii2+ states on the surface of heavily reduced SrTiO3 nanocubes Chem. Mater. 29, 9887 (2017)
  87. S. Vinod, C. S. Tiwary, A. Samanta, S. Ozden, T. N. Narayanan, R. Vajtai, V. Agarwal, A. K. Singh, G. John, and P. M. Ajayan, Graphene Oxide Epoxy (GO-xy): GO as Epoxy Adhesive by Interfacial Reaction of Functionalitie Adv. Mater. Interfaces 1700657 (2017)
  88. R. Sakurada, M. Uzawa, Y. Hosokawa, S-i Uchida, Y. Kawazoe, R. V. Belosludov, A. Manjanath, and A. K. Singh, Initial water adsorption property of Manganese-doped belite by first-principles calculation, J. Civil Eng. Architect. Res 4, 2011 (2017)
  89. J-S. Kim, R. Ahmad, T. Pandey, A. Rai, S. Feng, J. Yang, Z. Lin, M. Terrones, S. Banerjee, A. K. Singh, D. Akinwande, and J-F Lin, Towards Band Structure and Band Offset Engineering of Monolayer Mo(1-x)W(x)S2 via Strain 2D Materials 5, 015008 (2017)
  90. D. Das, R. Hardikar, S.-S. Han, K.-R. Lee, and A. K. Singh, Monolayer BC2: an ultrahigh capacity anode material for Li ion batteries Phys. Chem. Chem. Phys. 19, 24230 (2017)
  91. A. Mishra, P. Srivastava, A. Carreras, I. Tanaka, H. Mizuseki, K.-R. Lee, and A. K. Singh, Atomistic Origin of Phase Stability in Oxygen Functionalized MXene: A Comparative Study J. Phys. Chem. C 121, 18947 (2017)
  92. R. Ahmad and A. K. Singh, Simultaneous Site Adsorption Shift and Efficient CO Oxidation Induced by V and Co in Pt Catalyst J. Phys. Chem. C 121, 12807 (2017)
  93. S. Radhakrishnan, D. Das, A. Samanta, C. Reyes, L. Deng, L. B. Alemany, T. K. Weldeghiorghis, V. N. Khabashesku, V. Kochat, Z. Jin, P. M. Sudeep, A. A. Martí, C.-W. Chu, A. Roy, C. S. Tiwary, A. K. Singh, P. M. Ajayan, Fluorinated h-BN as magnetic semiconductor Science Advances 3, e1700842 (2017)
  94. K. Ghosh, A. Roy, S. Tripathi, S. Ghule, A. K. Singh, and N Ravishankar, Insights into Nucleation, Growth and Phase Selection of WO3: Morphology control and Electrochromic Property J. Mater. Chem. C 5, 7307 (2017)
  95. A. Roy, K. R. Amin, S. Tripathi, S. Biswas, A. K. Singh, A. Bid, and N. Ravishankar, Manipulation of Opto-electronic Properties and Band Structure Engineering of Ultrathin Te Nanowires by Chemical Adsorption ACS Appl. Mater. Interfaces 9, 19462 (2017)
  96. N. Baler, A. Samanta, S. K. Makineni, T. Alam, P. Pandey, A. K. Singh, R. Banerjee and K. Chattopadhyay, Effect of Cr addition on γ – γ’, Cobalt based Co-Mo-Al-Ta class of superalloys: a combined experimental and computational study J. Mater. Sci. 52, 11036 (2017)
  97. A. Manjanath, A. Roy, A. Samanta, and A. K. Singh, Negative differential resistance in armchair silicene nanoribbons Nanotechnology 28, 275402 (2017)
  98. Z. Wang, V. Kochat, P. Pandey, S. Kashyap, S. Chattopadhyay, A. Samanta, S. Sarkar, P. Manimunda, X. Zhang, S. A. Asif, A. K. Singh, K. Chattopadhyay, C. S. Tiwary, P. M. Ajayan, Utilizing metal immiscibility to create two-dimensional metal carbide, boride and nitrides on Copper Adv. Mater. 2017, 1700364 (2017)
  99. S. Gupta, R. Juneja, R. Shinde, and A. K. Singh, Topologically nontrivial electronic states in CaSn3 J Appl. Phys. 121, 214901 (2017)
  100. R. Juneja, T. Pandey, and A. K. Singh, High Thermoelectric Performance in n-doped Silicon-Based Chalcogenide Si2Te3 Chem Mater. 29, 3723 (2017)
  101. A. Chandrasekaran, A. Mishra, and A. K. Singh, Ferroelectricity, Antiferroelectricity and Ultrathin 2D Electron/Hole Gas in Multifunctional Monolayer MXene Nano Lett. 17, 3290 (2017)
  102. R. K. Biroju, D. Das, R. Sharma, S. Pal, L. P. L. Mawlong, K. Bhorkar, P. K. Diri, A. K. Singh, and T. N. Narayanan, Hydrogen Evolution Reaction Activity of Graphene−MoS2 van der Waals Heterostructures ACS Energy Lett. 2, 1355 (2017)
  103. D. Chatterjee, A. Reghunath, K. Kamalnath, R. Ahmad, A. K. Singh, and N. Ravishankar, Orientation Selection During Heterogeneous Nucleation: Implications for Heterogeneous Catalysis J. Phys. Chem. C 121, 10027 (2017)
  104. D. Das and A. K. Singh, Recent progresses in band gap opening in graphene Bull. Soc. Nano Sci. Tech. 15, 47 (2017)
  105. S. Ray, P. Tadge, S. J. Dhole, G. B. Nair, A. Singh, A. K. Singh, M. Rai, T. M. Chen, and V. Rajput, Structural and spectroscopic characterizations of a new near-UV-converting cyan-emitting RbBaScSi3O9:Eu2+ phosphor with robust thermal performance J. Alloys Compd. 713, 138 (2017)
  106. B. Ram and A. K. Singh, Strain-induced indirect to direct band gap transition in bulk SnS2 Phys. Rev. B, 95, 075134 (2017)
  107. J. Wu, L. Ma, A. Samanta, M. Liu, B. Li, Y. Yang, J. Yuan, J. Zhang, Y. Gong, J. Lou, R. Vajtai, B. Yakobson, A. K. Singh, C. S. Tiwary, P. M. Ajayan, Growth of Molybdenum Carbide-Graphene Hybrids from Molybdenum Disulfide Atomic Layer Adv. Mater. Interfaces 1600866, (2017)
  108. R. Sruthi, A. Samanta, C.S. Tiwari, P. M. Sudeep, K. Maldonado, S. A. Mani, A. K. Singh, and P. M. Ajayan, Metal Free Dual Modal Contrast Agents based on Fluorographene Quantum Dots Part. Part. Syst. Charact. 34, 1600221 (2017)
  109. A. P. P. Alves, R. Koizumi, A. Samanta, L. D. Machado, A. K. Singh, D. S. Galvao, C. S. Tiwary, G. G. Silva and P. M. Ajayan, One-Step Electrodeposited 3D-Ternary Composite of Zirconia nanoparticles, rGO and PolyPyrrole with Enhanced Electrochemical Performance Nano Energy 31, 225 (2017)
  110. K. R. Amin, S. Kundu, S. Biswas, A. Roy, A. K. Singh, N. Ravishankar, and A. Bid, Effect of ambient on electrical transport properties of ultra-thin Au Nanowires Appl. Phys. Lett. 109, 253108 (2016)
  111. D. Das, S. Bhattacharyya, Enrique Muñoz, and A. K. Singh, Strain-induced chiral symmetry breaking leads to large Dirac cone splitting in graphene/graphane heterostructure Phys. Rev. B, 94, 115438 (2016)
  112. P. Srivastava, A. Mishra, H. Mizuseki, K-R. Lee, and A. K. Singh, Mechanistic Insight into the Chemical Exfoliation and Functionalization of Ti3C2 MXene ACS Appl. Mater. Interfaces, 8, 24256 (2016)
  113. B. Narayan, Y. A. Sorub, B. Loukya, A. Samanta, A. Senyshyn, R. Datta, A. K. Singh, C. Narayana, and R. Ranjan, Interferroelectric Transition as Another Manifestation of Intrinsic Size Effect in Ferroelectrics Phys. Rev. B, 94, 104104 (2016)
  114. S. Gupta, T. Pandey, and A. K. Singh, Suppression of Jahn-Teller distortions and origin of piezochromism and thermochromism in Cu-Cl hybrid perovskite Inorg. Chem., 55, 6817 (2016)
  115. T. Pandey, A. P. Nayak, J. Liu, S. T. Moran, J-S Kim, L-J Li, J.-F. Lin, D. Akinwande, and A. K. Singh, Pressure-induced charge transfer doping of monolayer Graphene/MoS2 heterostructure Small, 12 , 4063 (2016)
  116. A. Nissimagoudar, A. Manjanath, and A. K. Singh, Diffusive nature of thermal transport in stanene Phys. Chem. Chem. Phys. 18, 14257 (2016)
  117. A. Mishra, P. Srivastava, H. Mizuseki, K-R. Lee, and A. K. Singh, Isolation of pristine MXene from Nb4AlC3 MAX phase: A first-principles study Phys. Chem. Chem. Phys. 18, 11073 (2016)
  118. R. Ahmad, P.L. Bora, and A. K. Singh, “Capping” Out Oxygen Interference: An Approach to Achieve Efficient Hydrogen Storage via Kubas Binding, Int. J. Hydrogen Energ., 41, 5979 (2016)
  119. T. Pandey, and A. K. Singh, Simultaneous enhancement of electrical conductivity and thermopower in Bi2S3 under hydrostatic pressure, J. Mater. Chem. C, 4, 1979 (2016)
  120. B. R. Sharma, A. Manjanath, and A. K. Singh, Simultaneous tunablility of electronic and phononic gap in SnS2 under normal compressive strain, 2D Materials 3, 015009 (2016)
  121. S. Bhattacharyya and A. K. Singh, Lifshitz transition and modulation of electronic and transport properties of bilayer graphene by sliding and applied normal compressive strain Carbon, 99, 432 (2016)
  123. G. Yumnam, T. Pandey, and A. K. Singh, High temperature thermoelectric properties of Zr and Hf based transition metal dichalcogenides: A first principles study, J. Chem. Phys., 143, 234704 (2015)
  124. A. Leelavathi, R. Ahmad, A. K. Singh, G. Madras, and N. Ravishankar, Graphene Oxide supported ultrathin Au Nanowires: Efficient Electrocatalyst for Borohydride Oxidation, Chem. Commun., 51, 16856 (2015)
  125. A. Samanta, M. Jain, and A. K. Singh, Ultra-sensitive pressure dependence of Band Gap of Rutile-GeO2 revealed by Many body perturbation theory, J. Chem. Phys 143, 064703 (2015)
  126. R. P. Hardikar, A. Samanta, A. Manjanath, and A. K. Singh, Vacancy mediated clipping of multi-layered graphene: A precursor for 1, 2 and 3D carbon structures, Carbon 94, 67 (2015)
  127. T. Pandey, and A. K. Singh, High thermopower and ultra low thermal conductivity in Cd-based Zintl phase compounds, Phys. Chem. Chem. Phys. 17, 16917 (2015)
  128. S. K. Makineni, A. Samanta, T. Rojhirunsakool, T. Alam, Nithin B, A. K. Singh, R. Banerjee, and K. Chattopadhyay, A new class of high strength high temperature Cobalt based γ-γ′ Co-Mo-Al alloys stabilized with Ta additioion Acta Materialia 97, 29 (2015)
  129. R. Ahmad, and A. K. Singh, Pt Poisoning Free Efficient CO Oxidation on Pt3Co Supported on MgO(100): An Ab Initio Study, ACS Catalysis 5, 1826 (2015)
  130. R. Sakurada, Y. Kawazoe, and A. K. Singh, First-Principles study on structural stability of belite, ACI Mater. J. 112, 85 (2015)
  131. A. Manjanath*, A. Samanta*, T. Pandey*, and A. K. Singh, Semiconductor to metal transition in bilayer phosphorene under normal compressive strain, Nanotechnology 26, 075701 (2015)
  132. A. P. Nayak, T. Pandey*, D. Voiry, J. Liu, S. T. Moran, A. Sharma, C. Tan, C.-H. Chen, L.-J. Lee, M. Chhowalla, J.-F. Lin, A. K. Singh, and D. Akinwande, Pressure-dependent optical and vibrational properties of monolayer molybdenum disulfide, Nano Lett., 15, 346 (2015)
  133. P.L. Bora, R. Ahmad, and A. K. Singh, Remarkable enhancement in hydrogen storage on free-standing Ti3B and BC3 supported Ti3 clusters, Int. J. Hydrogen Energ. 40, 1054 (2015)
  134. B.R. Sharma*, A. Manjanath*, and A. K. Singh, pentahexoctite: A new two-dimensional allotrope of carbon, Sci. Rep. 4, 7164 (2014)
  135. A. Samanta, T. Pandey, and A. K. Singh, Strain-induced electronic phase transition and strong enhancement of thermopower of TiS2, Phys. Rev. B 90, 174301 (2014)
  136. S. Bhattacharyya, T. Pandey, and A. K. Singh, Effect of strain on electronic and thermoelectric properties of few layers to bulk MoS2, Nanotechnology 25, 465701 (2014)
  137. D. Das, S-S. Han, K-R. Lee, and A. K. Singh, Pressure induced manifold enhancement of Li-kinetics in FCC fullerene, Phys. Chem. Chem. Phys. 16, 21688 (2014)
  138. A. Roy; T. Pandey, N. Ravishankar, A. K. Singh, Semiconductor-like Sensitivity in Metallic Ultrathin Gold Nanowire-based Sensors, J. Phys. Chem. C 118, 18676 (2014)
  139. A. Roy; S. Kundu, K. Mueller, A. Rosenauer, S. Singh, P. Pant, M. Gururajan, P. Kumar, J. Weissmüller A. K. Singh, N. Ravishankar, Wrinkling of Atomic Planes in Ultrathin Au Nanowires, Nano Lett., 14, 4859 (2014)
  140. R. P. Hardikar, D. Das, S-S. Han, K-R. Lee, and A. K. Singh, Boron doped defective graphene as potential anode materials for Li-ion batteries, Phys. Chem. Chem. Phys. 16, 16502 (2014)
  141. A. P. Nayak*, S. Bhattacharyya*, J. Zhu, J. Liu, X. Wu, T. Pandey, C. Jin, A. K. Singh, D. Akinwande, and J-F. Lin, Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphide, Nat. Commun., 5, 3731 (2014)
  142. P. L. Bora, and A. K. Singh, Enhancing hydrogen storage capacity of pyridine-based metal organic framework, Int. J. Hydrogen Energ., 39, 9293 (2014)
  143. A. Manjanath, and A. K. Singh, Low formation energy and kinetic barrier of Stone-Wales defect in infinite and finite silicene, Chem. Phys. Lett., 592, 52 (2014)
  144. A. Manjanath, V. Kumar, and A. K. Singh, Mechanical and electronic properties of pristine and Ni-doped Si, Ge, and Sn sheets, Phys. Chem. Chem. Phys., 16, 1667 (2014)
  145. T. Pandey, and A. K. Singh, Origin of enhanced thermoelectric properties of doped CrSi2, R. Soc. Chem. Adv., 4, 3482 (2014)
  146. P. L. Bora, and A. K. Singh, New Insights into Designing Metallacarborane Based Room Temperature Hydrogen Storage Media, J. Chem. Phys., 139, 164319 (2013)
  147. J. M. de Almeida, A. R. Rocha, A. K. Singh, A. Fazzio, and A. J. R. da Silva, Electronic transport in patterned graphene nanoroads, Nanotechnology,24, 495201 (2013)
  148. T. Pandey, D. Parker, D. J. Singh, and A. K. Singh, Thermoelectric properties of β-FeSi2, J. Appl. Phys., 114,153704 (2013)
  149. D. Das, S. Kim, K-R. Lee, and A. K. Singh, Li diffusion through the doped and defected graphene, Phys. Chem. Chem. Phys. 15, 15128 (2013)
  150. A. Roy, T. Pandey, N. Ravishankar, and A. K. Singh, Single crystalline ultrathin gold nanowires: Promising nanoscale interconnects, AIP Adv. 3, 032131 (2013)
  151. L. T. Singh, S. Bhattacharyya, A. K. Singh and K. K. Nanda, Mechanism for the compressive strain induced oscillations in the conductance of carbon nanotubes Phys. Rev. Lett. 110, 095504 (2013)
  152. L. T. Singh, S. Bhattacharyya, A. K. Singh and K. K. Nanda, Electrical properties of buckled multiwalled carbon nanotube arrays in the diffusive regime, Europhys. Lett. 99, 56006 (2012)
  153. S. Bhattacharyya and A. K. Singh, Semiconductor-metal transition in semiconducting bilayer sheets of transition-metal dichalcogenides, Phys. Rev. B 86, 075454 (2012)
  154. A. K. Singh and B. I. Yakobson, First principles calculations of H-storage in sorption materials, J. Mater. Sci. 47, 7356 (2012)
  155. S. Bhattacharyya, Y. Kawazoe, and A. K. Singh, Effect of the Edge Type and Strain on the Structural, Electronic and Magnetic Properties of the BNRs, J. Nanosci. Nanotechnol. 12, 1899 (2012)
  156. U. Chandni, P. Kundu, A. K. Singh, N. Ravishankar, and A. Ghosh, Insulating State and Breakdown of Fermi Liquid Description in Molecular-Scale Single-Crystalline Wires of Gold, ACS Nano 5, 8398 (2011)
  157. P. B. Sorokin, H. Lee, L. Yu. Antipina, A. K. Singh, and B. I. Yakobson, Calcium-Decorated Carbyne Networks as Hydrogen Storage Media, Nano Lett. 11, 2660 (2011)
  158. S. Bhowmick, A. K. Singh, and B. I. Yakobson, Quantum Dots and Nanoroads of Graphene Embedded in Hexagonal Boron Nitride, J. Phys. Chem. C 115, 9889 (2011)
  159. A. K. Singh, E. S. Penev, and B. I. Yakobson, Armchair or Zigzag? A tool for characterizing graphene edge, Comput. Phys. Commun. 182, 804 (2011)
  160. A. K. Singh, J. L. Liu, R. S. Aga, and B. I. Yakobson, Hydrogen Storage Capacity of Carbon-Foams: Grand Canonical Monte Carlo Simulations, J. Phys. Chem. C 115, 2476 (2011),(cover article)
  161. M. A. Ribas, A. K. Singh, P. Sorokin and B. I. Yakobson, Patterning Nanoroads and Quantum Dots on Fluorinated Graphene, Nano Res. 4, 143 (2011)
  162. A. K. Singh, A. Sadrzadeh, and B. I. Yakobson, Metallacarboranes: Toward Promising Hydrogen Storage Metal Organic Frameworks, J. Am. Chem. Soc. 132, 14126 (2010)
  163. A. K. Singh, E. S. Penev, and B. I. Yakobson, Vacancy Clusters in Graphane as Quantum Dots, ACS Nano 4, 3510 (2010),(cover article)
  164. E. Munoz, A. K. Singh, M. A. Ribas, E. S. Penev, and B. I. Yakobson, The Ultimate Diamond Slab: GraphAne versus GraphEne, Diam. Relat. Mater. 19, 368 (2010)
  165. A. K. Singh, M. A. Ribas, and B. I. Yakobson, H-Spillover through the catalyst saturation: An Ab Initio Thermodynamics Study, ACS Nano 3, 1657 (2009)
  166. J. Varley, A. Janotti, A. K. Singh, and C. G. Van de Walle, Hydrogen interactions with acceptor impurities in SnO2: First-principles calculations, Phys. Rev. B 79, 245206 (2009)
  167. A. K. Singh, and B. I. Yakobson, Electronics and Magnetism of Patterned Graphene Nanoroads, Nano Lett. 9, 1540 (2009)
  168. A. Sadrzadeh, O. Pupysheva, A. K. Singh, and B. I. Yakobson, The Boron Buckyball and Its Precursors: An Electronic Structure Study, J. Phys. Chem. A 112, 13679 (2008)
  169. A. K. Singh, A. Janotti, M. Scheffler, and C. G. Van de Walle, Sources of electrical conductivity in SnO2Phys. Rev. Lett. 101, 055502 (2008)
  170. A. K. Singh, A. Sadrzadeh, and B. I. Yakobson, Probing properties of boron α-tubes by ab initio calculations, Nano Lett. 8, 1314 (2008)
  171. P. O. Krasnov, F. Fing, A. K. Singh, and B. I. Yakobson, Clustering of Sc on SWNT and reduction of hydrogen uptake: Ab-initio all-electron calculations, J. Phys. Chem. C 111,179778 (2007)
  172. P. Murugan, A. K. Singh, G. P. Das, and Y. Kawazoe, Structural and magnetic stabilities of cubic and orthorhombic phases of CeMnNi4Appl. Phys. Lett. 89, 222502 (2006)
  173. V. Kumar, A. K. Singh, and Y. Kawazoe, Charged and magnetic fullerenes of silicon by metal encapsulation: Predictions from ab initio calculations, Phys. Rev. B 74, 125411 (2006)
  174. A. K. Singh, V. Kumar, R. Note, and Y. Kawazoe, Effects of morphology and doping on the electronic and structural properties of hydrogenated silicon nanowires, Nano Lett. 6, 920 (2006)
  175. A. K. Singh, V. Kumar, R. Note, and Y. Kawazoe, Pristine semiconducting [110] silicon nanowires, Nano Lett.5, 2302 (2005)
  176. A. K. Singh, V. Kumar, and Y. Kawazoe, Thinnest semiconducting and insulating nanotubes of SiOx (x = 1,2), Phys. Rev. B 72, 155422 (2005)
  177. A. K. Singh, V. Kumar, and Y. Kawazoe, Thorium encapsulated caged clusters of germanium: Th@Gen, n = 16, 18, and 20, J. Phys. Chem. B, 109, 15187 (2005)
  178. A. K. Singh, V. Kumar, and Y. Kawazoe, Metal encapsulated nanotubes of germanium with metal dependent electronic properties, EPJ D 34, 295 (2005)
  179. A. K. Singh, V. Kumar, and Y. Kawazoe, Stabilizing the silicon fullerene Si20 by thorium encapsulation, Phys. Rev. B 71, 115429 (2005)
  180. A. K. Singh, V. Kumar, and Y. Kawazoe, Design of a very thin direct-band-gap semiconductor nanotube of germanium with metal encapsulation, Phys. Rev. B 71, 075312 (2005)
  181. A. K. Singh, V. Kumar, and Y. Kawazoe, Ferromagnetism and piezo-magnetic hehavior in Mn-doped nanotubes of Ge, Phys. Rev. B 69 , 233409 (2004)
  182. Amarendra K. Singh, Abhishek K. Singh, T. C. Goyal, and R. G. Mendiratta, High performance Ni substituted Mn-Zn ferrites processed By soft chemical technique, J. Magn. Magn. Mater. 281, 276 (2004)
  183. A. K. Singh, V. Kumar, and Y. Kawazoe, Metal encapsulated nanotubes of silicon and germanium, J. Mater. Chem. 14, 555 (2004)
  184. V. Kumar, A. K. Singh, and Y. Kawazoe, Smallest magic caged clusters of Si, Ge, Sn, and Pb by encapsulation of transition metal atom, Nano Lett. 4, 677 (2004)
  185. A. K. Singh, T. M. Briere, V. Kumar, and Y. Kawazoe, Magnetism in transition metal-doped silicon nanotubes, Phys. Rev. Lett. 91, 146802 (2003)
  186. A. K. Singh, V. Kumar, T. M. Briere, and Y. Kawazoe, Cluster assembled metal encapsulated thin nanotubes of silicon, Nano Lett. 2, 1243 (2002)

Book Chapters


  1. Contributor to International Edition of “Introduction To Materials Science and Engineering A Guided Inquiry” Elliot P. Douglas.
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