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34. T. BiswasA. K. Singh, Excitonic Effects in Absorption Spectra of Carbon Dioxide Reduction Photocatalysts, arXiv:2103.08384, 2021

33. Y. Guo, A. Gupta, M. S. Gilliam, A. Debnath, A. Yousaf, S. Saha, M. D Levin, A. A. Green, A. K. Singh, Q. H. Wang, Exfoliation of boron carbide into ultrathin nanosheets, Nanoscale, 13(3), 1652, 2021

32. P. Rez, A. K. SinghLattice Resolution of Vibrational Modes in the Electron Microscope, Ultramicroscopy, 113162, 2020. 

31. T. M. Boland, P. Rez, P. Crozier, A. K. Singh, Impact of Aliovalent Alkaline-Earth Metal Solutes on Ceria Grain Boundaries: A Density Functional Theory Study, Acta Materialia, 205, 116481, 2020. 

30. S. Torrisi, A. K. Singh, J. H. Montoya, T. Biswas, and K. A. Persson, Two-Dimensional Forms of Robust CO2 Reduction Photocatalystsnpj 2D Materials and Applications4, 24, 2020 

29. H. Li, K. Wu, S. Yang, T. Boland, B. Chen, A. K. Singh, S. Tongay, Anomalous Phase Transition Behavior in Hydrothermal Grown Layered Tellurene, Nanoscale, 11(42), 20245, 2019.

28. A. K. Singh, J. H. Montoya, J. M. Gregoire and K. A. Persson, Robust and Synthesizable Photocatalysts for CO2 Reduction: A Data-Driven Materials Discovery, Nature Communications, 10 (1), 443,  2019. 

27. L. Zhou, A. Shinde, J. H. Montoya, A. K. Singh, S. Gul, J. Yano, Y. Ye, E. J. Crumlin, M. H. Richter, J. K. Cooper, H. Stein, J. A. Haber,  K. A. Persson and J. M. Gregoire, Rutile alloys in the Mn-Sb-O system stabilize Mn+3 to enable oxygen evolution in strong acid, ACS Catalysis, 8(12), 10938, 2018. 

26. A. K. Singh, L. Zhou, A. Shinde, S. Suram, J. H. Montoya, D. Winston, J. M. Gregoire and K. A. Persson, Electrochemical Stability of Metastable Materials, Chem. Mater., 29 (23), 10159, 2017.

25. J. Paul, A. K. Singh, Z. Dong, H. Zhuang, B. C. Revard, B. Rijal, M. Ashton, A. Linscheid, M. N. Blonsky, D. Gluhovic, J. Guo and R. G. Hennig, Computational Methods for 2D Materials: Discovery, Property Characterization, and Application Design, J. Phys-Condens. Mat., 29, 473001, 2017. 

24. A. Shinde, S. Suram, Q. Yan, L. Zhou, A. K. Singh, J. Yu, K. A. Persson, J. Neaton, J. M. Gregoire, Discovery of Manganese-based Solar Fuels Photoanodes via Integration of Electronic Structure Calculations, Pourbaix Stability Modeling, and High Throughput Experiments, ACS Energy Letters, 2 (10), 2307, 2017.

23. H. L. Zhuang, M. Johannes, A. K. Singh, and R. G. Hennig, Doping-Controlled Phase Transitions in Single-layer MoS2, Phys. Rev. B, 96, 165305, 2017.

22. S. M. Oliver, R. Beams, S. Krylyuk, I. Kalish, A. K. Singh, A. Bruma, F. Tavazza, J. Joshi, I. Stone, S. J. Stranick, A. V. Davydov, and P. M. Vora, The Structural Phases and Vibrational Properties of Mo(1-x)WxTe2 Alloys, 2D Materials, 4 (4), 045008, 2017.

21. A. K. Singh, B. Revard, R. Ramanathan and R. G. Hennig, Genetic Algorithm Prediction of Two-Dimensional Group-IV Dioxides for Dielectrics, Phys. Rev. B, 95 (15), 155426, 2017. 

20. M. Smirman, D. Taha, A. K. Singh, Z. F. Huang, K. R. Elder, Influence of misorientation on graphene Moir´e patterns, Phys. Rev. B, 95 (8), 085407, 2017.

19. X. Ren, A. K. Singh, L. Fang, M. Kanatzidis, F. Tavazza, A. V. Davydov and L. J. Lauhon, Atom Probe Tomography Analysis of Ag Doping in 2D Layered Material (PbSe)5(Bi2Se3)3, Nano Lett., 16 (10), 6064, 2016.

18. B. P. Burton and A. K. Singh, Prediction of Entropy Stabilized Incommensurate Phases in the System MoS2-MoTe2, J. Appl. Phys., 120 (15), 155101, 2016.

17. R. Beams, L. G. Cancado, S. Krylyuk, I. Kalish, B. Kalanyan, A. K. Singh, K. Choudhary, A. Bruma, P. M. Vora, F. Tavazza, A. V. Davydov and S. J. Stranick, Characterization of Few-Layer 1T’ MoTe2 by Polarization-Resolved Second Harmonic Generation and Raman Scattering, ACS Nano, 10 (10), 9626, 2016.

16. M. R. Hasan, E. S. Arinze, A. K. Singh, V. P. Oleshko, S. Guo, A. Rani, Y. Cheng, I. Kalish, M. E. Zaghloul, M. V. Rao, N. V. Nguyen, A. Motayed, A. V. Davydov and R. Debnath, An Antimony Selenide Molecular Ink for Flexible Broadband Photodetectors, Adv. Elec. Mat., 2 (9), 2016.

15. K. Mathew, A. K. Singh, J. J. Gabriel, K. Choudhary, S. B. Sinnott, A. V. Davydov, F. Tavazza and R. G. Hennig MPInterfaces: A Materials Project Based Python Tool for a High Throughput Computational Screening of Interfacial Systems, Comp. Mater. Sci., 122, 183, 2016.

14. A. K. Singh, K. Mathew, A. V. Davydov, R. G. Hennig and F. Tavazza, High-throughput Screening of Substrates for Synthesis and Functionalization of 2D Materials, SPIE Nanoscience+ Engineering, 955316-8, 2015.

13. A. K. Singh, R. G. Hennig, A. V. Davydov and F. Tavazza, Al2O3 as a Suitable Substrate and a Dielectric Layer for n-layer MoS2, Appl. Phys. Lett., 107 (5), 053106, 2015.

12. M. N. Blonsky, H. L. Zhuang, A. K. Singh and R. G. Hennig, Ab-Initio Prediction of Piezoelectricity in Two-Dimensional Materials, ACS Nano, 9 (10), 9885, 2015.

11. A. K. Singh, K. Mathew, H. L. Zhuang and R. G. Hennig, Computational Screening of 2D Materials for Photocatalysis, Perspect. J. Phys. Chem. Lett., 6 (6), 1087, 2015. 

10. S. Karkare, L. Boulet, A. K. Singh, R. G. Hennig and I. Bazarov, Ab-Initio Studies of Cs on GaAs (100) and (110) Surfaces, Phys. Rev. B, 91 (3), 035408, 2015.

9. K. Bain, A. K. Singh, R. G. Hennig, Z. Wang and T. Hanrath, The Nanocrystal Superlattice Pressure Cell: A Novel Approach to Study Molecular Bundles Under Uniaxial Compression, Nano Lett., 14 (8), 4763, 2014.

8. A. K. Singh and R. G. Hennig, Computational Prediction of Two-Dimensional Group-IV Mono-Chalcogenides, Appl. Phys. Lett., 105 (4), 042103, 2014. 


7. A. K. Singh and R. G. Hennig, Computational Synthesis of Single-Layer GaN on Refractory Materials, Appl. Phys. Lett., 105 (5), 051604, 2014.

6. A. K. Singh, H. L. Zhuang and R. G. Hennig, Ab-Initio Synthesis of Group III-V 2-D Materials, Phys. Rev. B, 89 (24), 245431, 2014.

5. A. K. Singh and R. G. Hennig, Scaling Relation for Thermal Ripples in Single and Multilayer Graphene, Phys. Rev. B, 87 (9), 094112, 2013.

4. H. L. Zhuang, A. K. Singh and R. G. Hennig, Computational Discovery of Single-Layer III-V Materials, Phys. Rev. B, 87 (16), 165415, 2013.

3. J. Hwang, M. Kim, D. Campbell, H. A. Alsalman, J. Y. Kwak, S. Shivaraman, A. R. Woll, A. K. Singh, R. G. Hennig, S. Gorantla, M. H. Rmmeli and M. G. Spencer, van der Waals Epitaxial Growth of Graphene on Sapphire by Chemical Vapor Deposition Without a Metal Catalyst, ACS Nano, 7 (1), 385-395, 2013.

2. B. Bhattacharya, D. Kumar, A. Agarwal, S. Erkoc, A. Singh and N. Chakraborti, Analyzing Fe-Zn System Using Molecular Dynamics, Evolutionary Neural Nets and Multi-Objective Genetic Algorithms, Comp. Mater. Sci., 46 (4), 821{827, 2009.

1. A. Agarwal, F. Pettersson, A. Singh, C.S. Kong, H. Saxen, K. Rajan, S. Iwata and N. Chakraborti, Identification and Optimization of AB2 Phases Using Principal Component Analysis, Evolutionary Neural Nets, and Multi-Objective Genetic Algorithms, Mater. and Manuf. Processes, 24 (3), 274-281, 2009.