Publications

Our Publications

Integrated First Principles and Experimental Investigation of Thermoelectric Transport in Zr/Ti Half-Heusler-type High Entropy Alloys, Energy Technol., 2400061, (2024)

C. G. Adamo, A. Srivastava, S. Shiferaw Legese, D. Kumar, Y. Kawamura, A. Tolesa Serbesa, O. E. Femi, C. S. Tiwary, A. K. Singh, and K. Chattopadhyay

Combinatorial modulation to augment all-round HER activity of Ru-CrN catalyst, J. Mater. Chem. A, Just Accepted (2024)

B. Sarkar , B. K. Barman , A. Parui , A. K. Singh and K. K. Nanda

Efficient detection of 45 ppb ammonia at room temperature using Ni-doped CeO₂ octahedral nanostructures, J. Colloid Interface Sci., 662, 663-675 (2024)

R. Paul, N. Maity, B. Das, S. S. Emadian, A. Kumar, S. Krishnamurthy, A. K. Singh, and R. Ghosh

Ultrahigh photo-responsivity and detectivity in two-dimensional bismuth sulphide photodetector for Vis-NIR radiation, Small, Just Accepted (2024)

V. Panwar, M. Dey, P. Sharma, S. Karthick, S. Nandi, R. Tripathi, A. Mondal, S. K. Makineni, A. Shukla, A. K. Singh, A. Misra

Probing Interlayer Interactions and Commensurate–Incommensurate Transition in Twisted Bilayer Graphene through Raman Spectroscopy, ACS Nano, 18, 4756–4764 (2024)

V. Pandey, S. Mishra, N. Maity, S. Paul, Abhijith M. B, A. K. Roy, N. R. Glavin, K. Watanabe, T. Taniguchi, A. K. Singh, and V. Kochat

Nickle Telluride Quantum Dots as a Counter Electrode for an Efficient Dye-Sensitized Solar Cell, ACS Appl. Electron. Mater., 6, 487–495 (2024)

S. Narendhiran, S. Midya, P. L. Mahapatra, M. Balachandran, C. S. Tiwary, A. K. Singh, and P. Kumbhakar

Shape Change of Cu Thin Films on Nonreacting Metal Substrates and the Effects of Oxidation during Vacuum Annealing, J. Phys. Chem. C., 127, 49, 23862-23869 (2023)

Y. Yamada, S. Swetlana, A. K. Singh, Y. Kawazoe, M. Yahagi, and J. Koike

Thermoelectric Transport of a Novel Zr-Based Half-Heusler High Entropy Alloy, Energy Technol., 12, 2301119 (2024)

C. G. Adamo, A. Srivastava, S. Shiferaw Legese, Y. Kawamura, A. Tolesa Serbesa, O. E. Femi, C. S. Tiwary, A. K. Singh, and K. Chattopadhyay

Porous 3D Printed System for Synergistic Tandem Water Cleaning-Energy Generation, Adv. Sustain. Syst, 8, 2300321 (2023)

P. Ghosal, A. Parui, A. K. Singh, P. Kumbhakar, A. K. Gupta, C. S. Tiwary

Iron-Cobalt-Nickel-Copper-Zinc (FeCoNiCuZn) high entropy alloy as positive electrode for high specific capacitance supercapacitor, Electrochim. Acta, 470, 143272 (2023)

G. C. Mohanty, C. Chowde Gowda, P. Gakhad, S. Das, M. Sanjay, S. Chowdhury, K. Biswas, A. K. Singh, C. S. Tiwary

Metal support interaction governs the dry reforming activity in a modified sol-gel prepared CeO₂ supported high entropy CoCuFeMnNi catalyst, ChemRxiv (2023)

S. Sharma, B. P. S. Gangwar, R. Mitra, A. Parui, P. Gakhad, P. K. Yadav, A. K. Singh ,C. S. Tiwary, K. Biswas

Energy Harvesting Using ZnO Nanosheet-Decorated 3D-Printed Fabrics, ACS Appl. Mater. Interfaces, 15, 44513–44520 (2023)

P. Kumbhakar, R. S. Ambekar, A. Parui, A. K. Roy, D. Roy, A. K. Singh, and C. S. Tiwary

Probing angle dependent thermal conductivity in twisted bilayer MoSe₂, Phys. Rev. B 108, 115439 (2023)

M. Mandal, N. Maity, P. K. Barman, A. Srivastava, A.K. Singh, P. K. Nayak, K. Sethupathi

High energy density liquid state asymmetric supercapacitor devices using Co–Cr–Ni–Fe–Mn high entropy alloy, Mater. Adv., 4, 3839-3852 (2023)

G. C. Mohanty, C. C. Gowda, P. Gakhad, M. Sanjay, S. Sarkar, K. Biswas, A. K. Singh and C. S. Tiwary

Acetylene Semi-hydrogenation at Room Temperature over Pd-Zn Nanocatalyst, Chem. Eur. J., 29, e202301932 (2023)

G. Tiwari, G. Sharma, R. Verma, P. Gakhad, A. K. Singh, V. Polshettiwar and B. R. Jagirdar

Utilization of structural high entropy alloy for CO oxidation to CO₂, Mater. Today Energy, 37, 101386 (2023)

S. Dhakar, A. Sharma, N. K. Katiyar, A. Parui, R. Das, A. K. Singh, C. S. Tiwary, S. Sharma, K. Biswas

Comprehensive excited state carrier dynamics of 2D selenium: One-photon and multi-photon absorption regimes, Appl. Phys. Lett. 123, 021105 (2023)

S. Prodhan, K. K. Chauhan, T. Singha, M. Karmakar, N. Maity, R. Nadarajan, P. Kumbhakar, C. S. Tiwary, A. K. Singh, M. M. Shaijumon, and P. Kumar Datta

Broad photoluminescence from large Frank-Condon relaxation dynamics of hole polarons in LiGaO₂, Phys. Rev. B 108, L041201 (2023)

M. Dey and A. K. Singh

On the faulting and twinning mediated strengthening and plasticity in a γʹ strengthened CoNi-based superalloy at room temperature, Acta Mater., 252, 118928 (2023)

P. Pandey, M. Heczko, N. Khatavkar, N. Mazumder, A. Sharma., A. K. Singh, M. J. Mills, K. Chattopadhyay

Highly Efficient CO Oxidation on Atomically Thin Pt Plates Supported on Irreducible Si 7×7, J. Phys. Chem. C, 127, 4527 (2023)

R. Ahmad, H. Yasumatsu, and A. K. Singh

Spontaneous Hydrogen Production using Gadolinium Telluride, iScience, 26, 106510 (2023)

P. Kumbhakar, A. Parui, S. Dhakar, M. Paliwal, R. Behera, A. R. Singh Gautam, S. Roy, P. M. Ajayan, S. Sharma, A. K. Singh, C. S. Tiwary

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)

R. Das, R. Paul, A. Parui, A. Shrotri, C. Atzori, K. A. Lomachenko, A. K. Singh, J. Mondal, S. C. Peter

Intrinsic Charge Polarization in Bi₁₉S₂₇Cl₃ Nano Roads Promotes Selective C-C Coupling Reaction During Photoreduction of CO₂ to Ethanol, Adv. Mater., 35, 2205994 (2022)

K. Das, R. Das, M. Riyaz, A. Parui, D. Bagchi, A. K. Singh, A. K. Singh, C. P. Vinod, S. C. Peter

Machine Learning Assisted Interpretation of Creep and Fatigue Life in Titanium Alloys, APL Machine Learning, 1, 016102 (2023)

S. Swetlana, A. Rout, A. K. Singh

Highly interpretable machine learning framework for prediction of mechanical properties of nickel based superalloys, Phys. Rev. Materials, 6, 123603 (2022)

N. Khatavkar, and A. K. Singh

Rain Energy Harvesting Using Atomically Thin Gadolinium Telluride Decorated 3D Printed Nanogenerator , Adv. Sustain. Syst., 6, 2200296 (2022)

P. Kumbhakar, A. Parui, R. S. Ambekar, M. Mukherjee, S. Siddique, N. M. Pugno, A. K. Singh, and C. S. Tiwary

Strain-Modulated Interlayer Charge and Energy Transfers in MoS₂/WS₂ Heterobilayer, ACS Appl. Mater. Interfaces, 14, 46841-46849 (2022)

J.-S. Kim, N. Maity, M. Kim, S. Fu, R. Juneja, A. K. Singh, D. Akinwande, and J.-F. Lin

Selective Reduction of CO₂ on Ti₂C(OH)₂ MXene through Spontaneous Crossing of Transition States, ACS Appl. Mater. Interfaces, 14, 40913-40920 (2022)

A. Parui, P. Srivastava, and A. K. Singh

Strong Anharmonicity-Induced Low Thermal Conductivity and High n-type Mobility in Topological Insulator Bi₁.₁Sb₀.₉Te₂S, Angew. Chem. Int. Ed., 61, e202210783 (2022)

R. Pathak, P. Dutta, A. Srivastava, D. Rawat, R. K. Gopal, A. K. Singh, A. Soni, and K. Biswas

Recent Advances in Designing Thermoelectric Materials, J. Mater. Chem. C, 10, 12524-12555 (2022)

M. Mukherjee, A. Srivastava, and A. K. Singh

Improvement in oxygen evolution performance of NiFe layered double hydroxide grown in presence of 1T rich MoS₂, ACS Appl. Mater. Interfaces, 14, 31951 (2022)

S. Chakraborty, S. Marappa, S. Agarwal, D. Bagchi, A. Rao, C. Vinod, S. Peter, A. K. Singh, and M. Eswaramoorthy

Growth of Highly Crystalline Ultrathin Two-dimensional Selenene, 2D Mater., 9, 045004 (2022)

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

Quantum Confinement Effect on Defect Level of Hydrogen Doped Rutile VO₂ Nanowires, J. Appl. Phys., 131, 235702 (2022)

M. Dey, S. Chowdhury, S. Kumar, and A. K. Singh

Decoupled atomic contribution boosted high thermoelectric performance in mixed cation spinel oxides ACo₂O₄, Appl. Phys. Lett., 120, 243901 (2022)

A. Srivastava, M. Mukherjee, and A. K. Singh

Understanding the electrocatalysis OER and ORR activity of ultrathin spinel Mn₃O₄, J. Ind. Eng. Chem., 113, 153-160 (2022)

C. C. Gowda, A. Mathur, A. Parui, P. Kumbhakar, P. Pandey, S. Sharma, A. Chandra, A. K. Singh, A. Halder, C. S. Tiwary

Origin of layer-dependent electrical conductivity of transition metal dichalcogenides, Phys. Rev. B, 105, 165430 (2022)

A. Singh, M. Dey, and 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)

S. Agarwal, A. K. Singh

Tuning Catalytic Activity in Ultrathin Bimetallic Nanowires via Surface Segregation: Some Insights, J. Phys. Chem. Lett., 13, 770−776 (2022)

S. Shetty, M. Gayen, S. Agarwal, D. Chatterjee, A. K. Singh, N. Ravishankar

Interfacial electron transfer strategy to improve the hydrogen evolution catalysis of CrP heterostructure, Small, 18, 2106139 (2022)

B. Sarkar, A. Parui, D. Das, A. K. Singh and K. K. Nanda

Enhanced Covalency and Nanostructured Phonon Scattering Lead to High Thermoelectric Performance in n-type PbS, Mater. Today Energy, 24, 100953 (2022)

E. Rathore, R. Juneja, D. Sarkar, S. Roychowdhury, M. Kofu, K. Nakajima, A. K. Singh, and K. Biswas

Diffusion-enhanced preferential growth of 𝑚-oriented GaN micro-domains on directly grown graphene with a large domain size on Ti/SiO₂/Si(001)

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

Layer parity dependent Raman-active modes and crystal symmetry in ReS₂, Phys. Rev. B, 105, 045416 (2022)

P. Upadhyay, N. Maity, R. Kumar, P. K. Barman, A. K. Singh, and P. K. Nayak

Noble Metal Free Heterojunction Photocatalyst for Selective CO₂ Reduction to Methane upon Induced Strain Relaxation, ACS Catal., 12, 687-697 (2021)

R. Das, S. Sarkar, R. Kumar, S. D. Ramarao, A. Cherevotan, M. Jasil, C. Vinod, A. K. Singh, and S. Peter

Chemical Hardness-driven Interpretable Machine Learning Approach for Rapid Search of Photocatalysts, npj Comput. Mater., 7, 197 (2021)

R. Kumar, and A. K. Singh

Electrooxidation of Hydrazine Utilizing High-Entropy Alloys: Assisting the Oxygen Evolution Reaction at the Thermodynamic Voltage, ACS Catal., 11, 14000–14007 (2021)

N. K. Katiyar, S. Dhakar, A. Parui, P. Gakhad, A. K. Singh, K. Biswas, C. S. Tiwary, and S. Sharma

Feature Blending: An Approach Towards Generalized Machine Learning Models for Property Prediction, ACS Phys. Chem Au, 2, 16-22 (2022)

S. Satsangi, A. Mishra, and A. K. Singh

Low-cost high entropy alloy (HEA) for high-efficiency oxygen evolution reaction (OER), Nano Res., 15, 4799-4806 (2021)

L. Sharma, N. K. Katiyar, A. Parui, R. Das, R. Kumar, C. S. Tiwary, A. K. Singh, A. Halder, and K. Biswas

Accelerated discovery of valley polarized quantum anomalous hall effect in MXenes, Chem. Mater., 33, 6311–6317 (2021)

R. K. Barik, and A. K. Singh

Atypical behaviour of intrinsic defects and promising dopants in 2D-WS₂, Phys. Rev. Materials, 5, 084001 (2021)

A. Singh, and A. K. Singh

Mechanistic study on Nitrogen-doped graphitic carbon-reinforced chromium nitride as durable electrocatalyst for oxygen reduction, J. Mater. Chem. A, 9, 16575-16584 (2021)

B. Sarkar, A. Parui, A. K. Singh, and K. K. Nanda

Rational Design of Single-Atom Catalysts for Enhanced Electrocatalytic Nitrogen Reduction Reaction, J. Phys. Chem. C, 125, 12585–12593 (2021)

S. Agarwal, R. Kumar, R. Arya, and A. K. Singh

Formation of Small Electron Polaron in Tantalum Oxynitride: Origin of Low Mobility, J. Phys. Chem. C, 125, 11548-11554 (2021)

M. Dey, A. Singh, and A. K. Singh

Interlayer excitonic states in a MoSe₂/MoS₂ van der Waals heterostructure, Phy. Rev. B, 103, 205406, (2021)

A. Arora, P. K. Nayak, S. Bhattacharyya, N. Maity, A. K. Singh, A. Krishnan, and M. S. R. Rao

Ultralow Thermal Conductivity in Earth-Abundant Cu₁.₆Bi₄.₈S₈: Anharmonic Rattling of Interstitial Cu, Chem. Mater., 33, 2993–3001 (2021)

A. Bhui, M.Dutta, M. Mukherjee, K. S. Rana, A. K. Singh, A. Soni, and K. Biswas

Anisotropic Interlayer Exciton in GeSe/SnS Van der Waals Heterostructure, J. Phys. Chem. Lett., 12, 1765−1771 (2021)

N. Maity, P. Srivastava, H. Mishra, R. Shinde, and A. K. Singh

Nonlinear Optical Absorption of ReS2 Driven by Stacking Order, ACS Photonics, 8, 405-411, (2021)

Y. Zhou, N. Maity, J. F. Lin, A. K. Singh, and Y. Wang

Emerging 2D metal oxides and their applications, Mater. Today, 45, 142-168 (2021)

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

Confinement Aided Simultanous Water Cleaning and Energy Harvesting Using Atomically Thin Wurtzite (Wurtzene), Adv. Sustain. Syst., 5, 2000189 (2020)

P. Kumbhakar, M. Mukherjee, A. Pramanik, S. Karmakar, A. K. Singh, C. S. Tiwary, and P. Kumbhakar

Pressure Dependent Behavior of Defect-modulated Band Structure in BAs, Adv. Mater., 32, 2001942 (2020)

X. Meng, A. Singh, R. Juneja, Y. Zhang, F. Tian, Z. Ren, A. K. Singh, L. Shi, J.F. Lin, and Y. Wang

Development of Vickers hardness prediction models via microstructural analysis and machine learning, J. Mater. Sci., 55, 15845–15856, (2020)

S. Swetlana, N. Khatavkar, and A. K. Singh

Electronic Structure Based Intuitive Design Principle of Single‐Atom Catalysts for Efficient Electrolytic Nitrogen Reduction, ChemCatChem, 12, 5456-5464, (2020)

R. Kumar, and A. K. Singh

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)

R. Nandan, H. R. Devi, R. Kumar, A. K. Singh, C. Srivastava, and K. K. Nanda

A Statistical Approach for the Rapid Prediction of Electron Relaxation Time Using Elemental Representatives, Chem. Mater., 32, 6507–6514, (2020)

M. Mukherjee, S. Satsangi, 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)

N. Khatavkar, S. Swetlana, 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)

T. Pandey, A. Nissimagoudar, A. Mishra, and A. K. Singh

Nanostructured Tungsten Oxysulfide as an Efficient Electrocatalyst for Hydrogen Evolution Reaction, ACS Catal., 10, 6753–6762, (2020)

P. V. Sarma, T. V. Vineesh R. Kumar, V. Sreepal, R. Prasannachandran, A. K. Singh, and M. M. Shaijumon

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)

K. M. B. Urs, N. K. Katiyar, R. Kumar, K. Biswas, A. K. Singh, C. S. Tiwary, and V. Kamble

Stacking‐Order‐Driven Optical Properties and Carrier Dynamics in ReS2, Adv. Mater. 32, 1908311 (2020)

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

Unraveling the role of bonding chemistry in connecting electronic and thermal transport by machine learning, J. Mater. Chem. A 8, 8716-8721, (2020)

R. Juneja, and A. K. Singh

Formic acid and methanol electro-oxidation and counter hydrogen production using nano high entropy catalyst, Mater. Today Energy 16, 100393 (2020)

N. K. Katiyar, S. Nellaiappan, R. Kumar, K. D. Malviya, K. G. Pradeep, A. K. Singh, S. Sharma, C. S. Tiwary, and K. Biswas

Guided Patchwork Kriging to Develop Highly Transferable Thermal Conductivity Prediction Models, JPhys Materials, 3, 024006 (2020)

R. Juneja and A. K. Singh

First-principles approach to water absorption in belite with dopants, Aci. Mater J, 117, 25 (2020)

R. Sakurada, Y. Hosokawa, Y. Kaeazoe, R. Juneja and A. K. Singh

High-Entropy Alloys as Catalysts for the CO2 and CO Reduction Reactions # Experimental Realization, ACS Catal., 10, 3658-3663, (2020)

S. Nellaiappan, N. Katiyar, R. Kumar, A. Parui, K. Malviya, K. Pradeep, A. K. Singh, S. Sharma, C. Tiwary, and K. Biswas

Carrier Dynamics in Ultrathin Gold Nanowires: Role of Auger Processes, Plasmonics, 15, 1151-1158, (2020)

G. Prakash, S.Kundu, A. Roy, A. K. Singh, N. Ravishankar and A. K. Sood

Strong Chemical Bond Hierarchy Leading to Exceptionally High Thermoelectric Figure of Merit in Oxychalcogenide AgBiTeO, ACS Appl. Mater. Interfaces, 12, 8280-8287, (2020)

M. Mukherjee and A. K. Singh

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)

S. Nellaiappan, R. Kumar, C. Shivakumara, S. Irusta, J. A. Hachtel, J. C. Idrobo, A. K. Singh, C. S. Tiwary, and S. Sharma

Noninvasive Subsurface Electrical Probe for Encapsulated Layers in van der Waals Heterostructures, Phys. Rev. A, 12, 064032, (2019)

M. Pandey, R. Soni, A. Mathur, A. Singh, A. K. Singh, S. Raghavan, and U. Chandni

Revealing carbon mediated luminescence centers with enhanced lifetime in porous alumina, J. Appl. Phys. 126, 164904, (2019)

S. Bhowmick, S. Pal, A. Singh, M.Gupta, D. M. Phase, A. K. Singh, and A. Kanjilal

Topological Phases in Hydrogenated Group 13 Monolayers, J. Phys. Chem. C, 123, 42, 25985-25990, (2019)

R. K. Barik, R. Kumar, and A. K. Singh

Critical Sublattice Symmetry Breaking: A Universal Criterion for Dirac Cone Splitting, J. Phys. Chem. C, 123, 23082-23088, (2019)

R. Kumar, D. Das, E. Munoz, and A. K. Singh

Rattling-Induced Ultra-low Thermal Conductivity Leading to Exceptional Thermoelectric Performance in AgIn5S8, ACS Appl. Mater. & Interfaces, 11, 33894-33900, (2019)

R. Juneja, and A. K. Singh

Coupling High-throughput Property Map to Machine Learning for Predicting Lattice Thermal Conductivity, Chem. Mater., 31, 14, 5145-5151, (2019)

R. Juneja, G. Yumnam, S. Satsangi, and A. K. Singh

Structure-dependent electrical and magnetic properties of iron oxide composites, physica status solidi (a), 216, 16, 1801004, (2019)

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

Magnetism in two dimensional materials beyond Graphene, Mater. Today, 27, 107-122, (2019)

N. Sethulakshmi A. Mishra, P M Ajayan, Y. Kawazoe, A. K. Roy, A. K. Singh, and C. S.Tiwary

Thermal Conductivity Enhancement in MoS₂ under Extreme Strain, Phys. Rev. Lett., 122, 155901, (2019)

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

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)

E. Rathore, R. Juneja, S. P. Culver, N. Minafra, A. K. Singh, W. G. Zeier, and K. Biswas

Recent advances in MXenes: From fundamentals to applications, Current Opinion in Solid State & Materials Science, 23, 3, 164-178, (2019)

M. Khazaei, A. Mishra, N. S. Venkataramanan, A. K. Singh and S. Yunoki

Origin of n-type conductivity of monolayer MoS₂ , Phys. Rev. B, 99, 121201(R), (2019)

A. Singh and A. K. Singh

Accelerated Data-driven Accurate Positioning of the Band-edges of MXenes, J. Phys. Chem. Lett., 10, 780, (2019)

A. Mishra, S. Satsangi, A. C. Rajan, H. Mizuseki, K. R. Lee and A. K. Singh

Morphology controlled synthesis of low bandgap SnSe₂ with high photodetectivity, Nanoscale, 11, 870, (2019)

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)

M. E. DMello, N. Sundaram, A. Singh, A. K. Singh and S. B. Kalidindi

High Thermoelectric Figure of Merit via Tunable Valley Convergence Coupled Low Thermal Conductivity in AIIBIVCV₂ Chalcopyrites J. Phys. Chem. C, 122, 29150 (2018)

M. Mukherjee, G. Yumnam, and A. K. Singh

Engineering Defect Transition-Levels through van der Waals Heterostructure, J. Phys. Chem. C 122, 24475, (2018)

A. Singh, A. Manjanath 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)

R. Ahmad and A. K. Singh

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)

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

An Insight into the Phase Transformation of WS₂upon Fluorination Adv. Mater., 1803366, (2018)

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

A Non-van der Waals Two-Dimensional Material from Natural Titanium Mineral Ore Ilmenite Chem. Mater. 30 5923 (2018)

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

Multiple Triple-Point Fermions in Heusler Compounds J. Phys. Cond. Mat. 30, 375702 (2018) Cover Article

R. K. Barik, R. L. Shinde, and A. K. Singh

Nonlinear Polarization and Low-Dissipation Ultrafast Optical Switching in Phosphorene J. Phys. Chem. C 122, 19146 (2018)

R. Shinde, and A. K. Singh

Machine-Learning-Assisted Accurate Band Gap Predictions of Functionalized MXene Chem. Mater. 30, 4031 (2018).

A. C. Rajan, A. Mishra, S. Satsangi, R. Vaish, H. Mizuseki, K. R. Lee and A. K. Singh

Pressure-Induced Topological Phase Transitions in CdGeSb₂ and CdSnSb₂J. Phys. Chem. Lett. 9, 2202 (2018)

R. Juneja, R. Shinde, and A. K. Singh

Structural, Vibrational, and Electronic Topological Transitions of Bi1.5Sb0.5Te1.8Se1.2 under Pressure J. Appl. Phys. 123, 115903 (2018)

J. S. Kim, R. Juneja, N. P. Salke, W. Palosz, V. Swaminathan, S. Trivedi, A. K. Singh, D. Akinwande and J. Lin

Interplay of Structural and Bonding Characters in Thermal Conductivity and Born-Effective Charge of Transition Metal Dichalcogenides J. Phys. Chem. C 122, 2521 (2018)

G. Yamnam, T. Pandey, and A. K. Singh

Atomically thin gallium layers from solid-melt exfoliation Science Advances 4, e1701373 (2018)

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

C₂N/WS₂ Van der Waals Type-II Heterostructure as a Promising Water Splitting Photocatalyst J. Catal. 359, 143 (2018)

R. Kumar, D. Das, and A. K. Singh

Origami inspired Three-Dimensional Interconnected Molybdenum Carbide Nanoflakes Adv. Mater. Interfaces 1701113 (2018)

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

Existence of Tii2+ states on the surface of heavily reduced SrTiO3 nanocubes Chem. Mater. 29, 9887 (2017)

S. Shetty, S. K. Sinha, R. Ahmad, A. K. Singh, G. Van Tendeloo, and N. Ravishankar

Graphene Oxide Epoxy (GO-xy): GO as Epoxy Adhesive by Interfacial Reaction of Functionalitie Adv. Mater. Interfaces 1700657 (2017)

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

Initial water adsorption property of Manganese-doped belite by first-principles calculation, J. Civil Eng. Architect. Res 4, 2011 (2017)

R. Sakurada, M. Uzawa, Y. Hosokawa, S-i Uchida, Y. Kawazoe, R. V. Belosludov, A. Manjanath, and A. K. Singh

Towards Band Structure and Band Offset Engineering of Monolayer Mo(1-x)W(x)S2 via Strain 2D Materials 5, 015008 (2017)

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

Monolayer BC₂: an ultrahigh capacity anode material for Li ion batteries Phys. Chem. Chem. Phys. 19, 24230 (2017)

D. Das, R. Hardikar, S.-S. Han, 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)

A. Mishra, P. Srivastava, A. Carreras, I. Tanaka, H. Mizuseki, K.-R. Lee, 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)

R. Ahmad and A. K. Singh

Fluorinated h-BN as magnetic semiconductor, Science Advances 3, e1700842 (2017)

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

Insights into Nucleation, Growth and Phase Selection of WO3: Morphology control and Electrochromic Property, J. Mater. Chem. C 5, 7307 (2017)

K. Ghosh, A. Roy, S. Tripathi, S. Ghule, A. K. Singh, 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)

A. Roy, K. R. Amin, S. Tripathi, S. Biswas, A. K. Singh, A. Bid, and N. Ravishankar

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)

N. Baler, A. Samanta, S. K. Makineni, T. Alam, P. Pandey, A. K. Singh, R. Banerjee and K. Chattopadhyay

Negative differential resistance in armchair silicene nanoribbons, Nanotechnology 28, 275402 (2017)

A. Manjanath, A. Roy, A. Samanta, and A. K. Singh

Utilizing metal immiscibility to create two-dimensional metal carbide, boride and nitrides on Copper, Adv. Mater. 2017, 1700364 (2017)

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

Topologically nontrivial electronic states in CaSn3, J Appl. Phys. 121, 214901 (2017)

S. Gupta, R. Juneja, R. Shinde, and A. K. Singh

High Thermoelectric Performance in n-doped Silicon-Based Chalcogenide Si2Te3, Chem Mater. 29, 3723 (2017)

R. Juneja, T. Pandey, and A. K. Singh

Antiferroelectricity and Ultrathin 2D Electron/Hole Gas in Multifunctional Monolayer MXene, Nano Lett. 17, 3290 (2017)

A. Chandrasekaran, A. Mishra, and A. K. Singh

Hydrogen Evolution Reaction Activity of Graphene−MoS2 van der Waals Heterostructures, ACS Energy Lett. 2, 1355 (2017)

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

Orientation Selection During Heterogeneous Nucleation: Implications for Heterogeneous Catalysis, J. Phys. Chem. C 121, 10027 (2017)

D. Chatterjee, A. Reghunath, K. Kamalnath, R. Ahmad, A. K. Singh, and N. Ravishankar

Recent progresses in band gap opening in graphene, Bull. Soc. Nano Sci. Tech. 15, 47 (2017)

D. Das and A. K. Singh

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)

S. Ray, P. Tadge, S. J. Dhole, G. B. Nair, A. Singh, A. K. Singh, M. Rai, T. M. Chen, and V. Rajput

Strain-induced indirect to direct band gap transition in bulk SnS2, Phys. Rev. B, 95, 075134 (2017)

B. Ram and A. K. Singh

Growth of Molybdenum Carbide-Graphene Hybrids from Molybdenum Disulfide Atomic Layer, Adv. Mater. Interfaces 1600866, (2017)

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

Metal Free Dual Modal Contrast Agents based on Fluorographene Quantum Dots, Part. Part. Syst. Charact. 34, 1600221 (2017)

R. Sruthi, A. Samanta, C.S. Tiwari, P. M. Sudeep, K. Maldonado, S. A. Mani, A. K. Singh, 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)

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

Effect of ambient on electrical transport properties of ultra-thin Au Nanowires, Appl. Phys. Lett. 109, 253108 (2016)

K. R. Amin, S. Kundu, S. Biswas, A. Roy, A. K. Singh, N. Ravishankar, and A. Bid

Strain-induced chiral symmetry breaking leads to large Dirac cone splitting in graphene/graphane heterostructure, Phys. Rev. B, 94, 115438 (2016)

D. Das, S. Bhattacharyya, Enrique Muñoz, and A. K. Singh

Mechanistic Insight into the Chemical Exfoliation and Functionalization of Ti3C2 MXene, ACS Appl. Mater. Interfaces, 8, 24256 (2016)

P. Srivastava, A. Mishra, H. Mizuseki, K-R. Lee, and A. K. Singh

Interferroelectric Transition as Another Manifestation of Intrinsic Size Effect in Ferroelectrics, Phys. Rev. B, 94, 104104 (2016)

B. Narayan, Y. A. Sorub, B. Loukya, A. Samanta, A. Senyshyn, R. Datta, A. K. Singh, C. Narayana, and R. Ranjan

Suppression of Jahn-Teller distortions and origin of piezochromism and thermochromism in Cu-Cl hybrid perovskite, Inorg. Chem., 55, 6817 (2016)

S. Gupta, T. Pandey, and A. K. Singh

Pressure-induced charge transfer doping of monolayer Graphene/MoS2 heterostructure, Small, 12 , 4063 (2016)

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

Diffusive nature of thermal transport in stanene, Phys. Chem. Chem. Phys. 18, 14257 (2016)

A. Nissimagoudar, A. Manjanath, and A. K. Singh

Isolation of pristine MXene from Nb4AlC3 MAX phase: A first-principles study, Phys. Chem. Chem. Phys. 18, 11073 (2016)

A. Mishra, P. Srivastava, H. Mizuseki, K-R. Lee, 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)

R. Ahmad, P.L. Bora, and A. K. Singh

Simultaneous enhancement of electrical conductivity and thermopower in Bi2S3 under hydrostatic pressure, J. Mater. Chem. C, 4, 1979 (2016)

T. Pandey, and A. K. Singh

Simultaneous tunablility of electronic and phononic gap in SnS2 under normal compressive strain, 2D Materials 3, 015009 (2016)

B. R. Sharma, A. Manjanath, 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)

S. Bhattacharyya 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)

G. Yumnam, T. Pandey, and A. K. Singh

Graphene Oxide supported ultrathin Au Nanowires: Efficient Electrocatalyst for Borohydride Oxidation, Chem. Commun., 51, 16856 (2015)

A. Leelavathi, R. Ahmad, A. K. Singh, G. Madras, and N. Ravishankar

Ultra-sensitive pressure dependence of Band Gap of Rutile-GeO2 revealed by Many body perturbation theory, J. Chem. Phys 143, 064703 (2015)

A. Samanta, M. Jain, and A. K. Singh

Vacancy mediated clipping of multi-layered graphene: A precursor for 1, 2 and 3D carbon structures, Carbon 94, 67 (2015)

R. P. Hardikar, A. Samanta, A. Manjanath, and A. K. Singh

High thermopower and ultra low thermal conductivity in Cd-based Zintl phase compounds, Phys. Chem. Chem. Phys. 17, 16917 (2015)

T. Pandey, and A. K. Singh

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)

S. K. Makineni, A. Samanta, T. Rojhirunsakool, T. Alam, Nithin B, A. K. Singh, R. Banerjee, and K. Chattopadhyay

Pt Poisoning Free Efficient CO Oxidation on Pt3Co Supported on MgO(100): An Ab Initio Study, ACS Catalysis 5, 1826 (2015)

R. Ahmad, and A. K. Singh

First-Principles study on structural stability of belite, ACI Mater. J. 112, 85 (2015)

R. Sakurada, Y. Kawazoe, and A. K. Singh

Semiconductor to metal transition in bilayer phosphorene under normal compressive strain, Nanotechnology 26, 075701 (2015)

A. Manjanath*, A. Samanta*, T. Pandey*, and A. K. Singh

pressure-dependent optical and vibrational properties of monolayer molybdenum disulfide, Nano Lett., 15, 346 (2015)

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

Remarkable enhancement in hydrogen storage on free-standing Ti3B and BC3 supported Ti3 clusters, Int. J. Hydrogen Energ. 40, 1054 (2015)

P.L. Bora, R. Ahmad, and A. K. Singh

pentahexoctite: A new two-dimensional allotrope of carbon, Sci. Rep. 4, 7164 (2014)

B.R. Sharma*, A. Manjanath*, and A. K. Singh

Strain-induced electronic phase transition and strong enhancement of thermopower of TiS2, Phys. Rev. B 90, 174301 (2014)

A. Samanta, T. Pandey, and A. K. Singh

Effect of strain on electronic and thermoelectric properties of few layers to bulk MoS2, Nanotechnology 25, 465701 (2014)

S. Bhattacharyya, T. Pandey, and A. K. Singh

Pressure induced manifold enhancement of Li-kinetics in FCC fullerene, Phys. Chem. Chem. Phys. 16, 21688 (2014)

D. Das, S-S. Han, K-R. Lee, and A. K. Singh

Semiconductor-like Sensitivity in Metallic Ultrathin Gold Nanowire-based Sensors, J. Phys. Chem. C 118, 18676 (2014)

A. Roy; T. Pandey, N. Ravishankar, A. K. Singh

Wrinkling of Atomic Planes in Ultrathin Au Nanowires, Nano Lett., 14, 4859 (2014)

A. Roy; S. Kundu, K. Mueller, A. Rosenauer, S. Singh, P. Pant, M. Gururajan, P. Kumar, J. Weissmüller A. K. Singh, N. Ravishankar

Boron doped defective graphene as potential anode materials for Li-ion batteries, Phys. Chem. Chem. Phys. 16, 16502 (2014)

R. P. Hardikar, D. Das, S-S. Han, K-R. Lee, and A. K. Singh

Pressure-induced semiconducting to metallic transition in multilayered molybdenum disulphide, Nat. Commun., 5, 3731 (2014)

A. P. Nayak*, S. Bhattacharyya*, J. Zhu, J. Liu, X. Wu, T. Pandey, C. Jin, A. K. Singh, D. Akinwande, and J-F. Lin

Enhancing hydrogen storage capacity of pyridine-based metal organic framework, Int. J. Hydrogen Energ., 39, 9293 (2014)

P. L. Bora, 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)

A. Manjanath, 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)

A. Manjanath, V. Kumar, and A. K. Singh

Origin of enhanced thermoelectric properties of doped CrSi2, R. Soc. Chem. Adv., 4, 3482 (2014)

T. Pandey, and A. K. Singh

New Insights into Designing Metallacarborane Based Room Temperature Hydrogen Storage Media, J. Chem. Phys., 139, 164319 (2013)

P. L. Bora, and A. K. Singh

Electronic transport in patterned graphene nanoroads, Nanotechnology,24, 495201 (2013)

J. M. de Almeida, A. R. Rocha, A. K. Singh, A. Fazzio, and A. J. R. da Silva

Thermoelectric properties of β-FeSi2, J. Appl. Phys., 114,153704 (2013)

T. Pandey, D. Parker, D. J. Singh, and A. K. Singh

Li diffusion through the doped and defected graphene, Phys. Chem. Chem. Phys. 15, 15128 (2013)

D. Das, S. Kim, K-R. Lee, and A. K. Singh

Single crystalline ultrathin gold nanowires: Promising nanoscale interconnects, AIP Adv. 3, 032131 (2013)

A. Roy, T. Pandey, N. Ravishankar, and A. K. Singh

Mechanism for the compressive strain induced oscillations in the conductance of carbon nanotubes, Phys. Rev. Lett. 110, 095504 (2013)

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)

L. T. Singh, S. Bhattacharyya, A. K. Singh and K. K. Nanda

Semiconductor-metal transition in semiconducting bilayer sheets of transition-metal dichalcogenides, Phys. Rev. B 86, 075454 (2012)

S. Bhattacharyya and A. K. Singh

First principles calculations of H-storage in sorption materials, J. Mater. Sci. 47, 7356 (2012)

A. K. Singh and B. I. Yakobson

Effect of the Edge Type and Strain on the Structural, Electronic and Magnetic Properties of the BNRs, J. Nanosci. Nanotechnol. 12, 1899 (2012)

S. Bhattacharyya, Y. Kawazoe

Insulating State and Breakdown of Fermi Liquid Description in Molecular-Scale Single-Crystalline Wires of Gold, ACS Nano 5, 8398 (2011)

U. Chandni, P. Kundu, A. K. Singh, N. Ravishankar, and A. Ghosh

Calcium-Decorated Carbyne Networks as Hydrogen Storage Media, Nano Lett. 11, 2660 (2011)

P. B. Sorokin, H. Lee, L. Yu. Antipina, 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)

S. Bhowmick, A. K. Singh, and B. I. Yakobson

Armchair or Zigzag? A tool for characterizing graphene edge, Comput. Phys. Commun. 182, 804 (2011)

A. K. Singh, E. S. Penev, and B. I. Yakobson

Hydrogen Storage Capacity of Carbon-Foams: Grand Canonical Monte Carlo Simulations, J. Phys. Chem. C 115, 2476 (2011),(cover article)

A. K. Singh, J. L. Liu, R. S. Aga, and B. I. Yakobson

Patterning Nanoroads and Quantum Dots on Fluorinated Graphene, Nano Res. 4, 143 (2011)

M. A. Ribas, A. K. Singh, P. Sorokin and B. I. Yakobson

Metallacarboranes: Toward Promising Hydrogen Storage Metal Organic Frameworks, J. Am. Chem. Soc. 132, 14126 (2010)

A. K. Singh, A. Sadrzadeh, and B. I. Yakobson

Vacancy Clusters in Graphane as Quantum Dots, ACS Nano 4, 3510 (2010),(cover article)

A. K. Singh, E. S. Penev, and B. I. Yakobson

The Ultimate Diamond Slab: GraphAne versus GraphEne, Diam. Relat. Mater. 19, 368 (2010)

E. Munoz, A. K. Singh, M. A. Ribas, E. S. Penev, and B. I. Yakobson

H-Spillover through the catalyst saturation: An Ab Initio Thermodynamics Study, ACS Nano 3, 1657 (2009)

A. K. Singh, M. A. Ribas, and B. I. Yakobson

Hydrogen interactions with acceptor impurities in SnO2: First-principles calculations, Phys. Rev. B 79, 245206 (2009)

J. Varley, A. Janotti, A. K. Singh, and C. G. Van de Walle

Electronics and Magnetism of Patterned Graphene Nanoroads, Nano Lett. 9, 1540 (2009)

A. K. Singh, and B. I. Yakobson

The Boron Buckyball and Its Precursors: An Electronic Structure Study, J. Phys. Chem. A 112, 13679 (2008)

A. Sadrzadeh, O. Pupysheva, A. K. Singh, and B. I. Yakobson

Sources of electrical conductivity in SnO2, Phys. Rev. Lett. 101, 055502 (2008)

A. K. Singh, A. Janotti, M. Scheffler, and C. G. Van de Walle

Probing properties of boron α-tubes by ab initio calculations, Nano Lett. 8, 1314 (2008)

A. K. Singh, A. Sadrzadeh, 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)

P. O. Krasnov, F. Fing, A. K. Singh, and B. I. Yakobson

Structural and magnetic stabilities of cubic and orthorhombic phases of CeMnNi4, Appl. Phys. Lett. 89, 222502 (2006)

P. Murugan, A. K. Singh, G. P. Das, and Y. Kawazoe

Charged and magnetic fullerenes of silicon by metal encapsulation: Predictions from ab initio calculations, Phys. Rev. B 74, 125411 (2006)

V. Kumar, A. K. Singh, and Y. Kawazoe

Effects of morphology and doping on the electronic and structural properties of hydrogenated silicon nanowires, Nano Lett. 6, 920 (2006)

A. K. Singh, V. Kumar, R. Note, and Y. Kawazoe

Pristine semiconducting [110] silicon nanowires, Nano Lett.5, 2302 (2005)

A. K. Singh, V. Kumar, R. Note, and Y. Kawazoe

Thinnest semiconducting and insulating nanotubes of SiOx (x = 1,2), Phys. Rev. B 72, 155422 (2005)