| 1 |
Cody L Milne, and Arunima K Singh, First-principles band alignment engineering in polar and nonpolar orientations for wurtzite AlN, GaN, and BAlN alloys, Computational Materials Science, In Print
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2026 |
| 2 |
Cody L Milne, Hector Gomez, Adway Gupta, A Glen Birdwell, Sergey Rudin, Elias J Garratt, Bradford B Pate, Tony G Ivanov, Arunima K Singh, Mahesh R Neupane, Interface structure and electronic properties in cubic boron nitride — Diamond heterostructures, Materials Today Physics, 59
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2025 |
| 3 |
Abhijit Biswas, Tymofii S. Pieshkov, Cody Milne, Hector Gomez, Chenxi Li, Anand B. Puthirath, Xiang Zhang, Tia Gray, Tanguy Terlier, Robert Vajtai, Elias J. Garratt, A. Glen Birdwell, Tony G. Ivanov, Arunima K. Singh, Bradford B. Pate, Mahesh R. Neupane, Pulickel M. Ajayan, Growth of Cubic Boron Nitride Thin Film on Diamond Surface, Small, 21
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2025 |
| 4 |
Abhijit Biswas, Shancheng Wang, Cody L. Milne, Gustavo A. Alvarez, Md Akibul Islam, Tymofii S. Pieshkov, Tanguy Terlier, Tao Li, Jishnu Murukeshan, Tia Gray, Jaejun Lee, Robert Vajtai, Yuji Zhao, Tobin Filleter, Zhiting Tian, Arunima K. Singh, Yi Long, Pulickel M. Ajayan, Carbon Doped Boron Nitride Nano-Coatings for Durable, Low Emissivity Glass Windows, Advanced Materials, 2507557
In the news
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2025 |
| 5 |
T. Biswas, A. Gupta, A.K. Singh, Many-body physics and machine learning enabled discovery of promising solar materials, RSC Advances, 15, 8253
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2025 |
| 6 |
A. Gupta, A.K. Singh, Robust and tunable oxide nanoscrolls for solar-driven H2 generation and storage, Applied Physics Letters, 125, 213901
Front Cover Image
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2025 |
| 7 |
A. Gupta, A.K. Singh, Predicting the structure and stability of oxide nanoscrolls from dichalcogenide precursors, APL Materials, 13, 011123
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2025 |
| 8 |
R. Gorelik, T. M. Boland, and A.K. Singh, Fundamental Factors Governing Stabilization of Janus 2D-Bulk Heterostructures with Machine Learning, ACS Applied Materials and Interfaces, 17. 33259
Front Cover Image
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2025 |
| 9 |
H Gomez, J Cruz, C Milne, T Debnath, AG Birdwell, EJ Garratt, BB Pate, S Rudin, DA Ruzmetov, JD Weil, PB Shah, TG Ivanov, RK Lake, MN Groves, MR Neupane, First-principles investigation of oxidized Si- and Ge-terminated diamond (100) surfaces, The Journal of Chemical Physics, 161, 064702
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2024 |
| 10 |
J. Shoemaker , R. Vatan , T. Biswas , A. K. Singh , M. Saraniti , and S. M. Goodnick, First-principles modeling of high-field transport in diamond, Journal of Materials Research
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2024 |
| 11 |
A. Biswas, T. S. Pieshkov, C. Milne, H. Gomez, C. Li, A. B. Puthirath, X. Zhang, T. Gray, T. Terlier, R. Vajtai, E. J. Garratt, A. G. Birdwell, T. G. Ivanov, A. K. Singh, B. B. Pate, M. R. Neupane, and P. M. Ajayan, Near-Interface Epitaxial Growth of Cubic Boron Nitride Thin Films on Functionalized Diamond, Under Review
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2024 |
| 12 |
C. L. Milne, T. Biswas, A. K. Singh, Electronic Properties of Ultra-Wide Bandgap BxAl1−xN Computed from First-Principles Simulations, Advanced Electronic Materials
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2024 |
| 13 |
M. Sayyad, Y. Qin, J. Kopaczek, A. Gupta, N. Patoary, S. Sinha, E. Benard, A. Davis, K. Yumigeta, C. L. Wu, H. Li, S. Yang, I. S. Esqueda, A. K. Singh, S. Tongay, Strain Anisotropy Driven Spontaneous Formation of Nanoscrolls from Two-Dimensional Janus Layers, Advanced Functional Materials, 2303526
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2023 |
| 14 |
B. Haas, T. M. Boland, C. Elsässer, A. K. Singh, K. March, J. Barthel, C. T. Koch, and P. Rez, Atomic resolution mapping of localized phonon modes at grain boundaries, Nano Letters, 23, 13, 5975
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2023 |
| 15 |
Tathagata Biswas, Arunima Singh, py GWBSE: a high throughput workflow package for GW-BSE calculations, npj Computational Materials, 9(1),1
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2023 |
| 16 |
Rachel Gorelik, Arunima Singh, Ab Initio-Based Metric for Predicting the Protectiveness of Surface Films in Aqueous Media, npj Materials Degradation, 7 63
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2023 |
| 17 |
Cody Milne, Tathagata Biswas, Arunima Singh, Ab-initio Prediction of Ultra-Wide Band Gap B(x)Al(1−x)N Materials, Advanced Electronic Materials, 9(5), 2201197
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2023 |
| 18 |
Arunima K. Singh, Rachel Gorelik, and Tathagata Biswas, Data-Driven Discovery of Robust Materials for Photocatalytic Energy Conversion; Annual Review of Condensed Matter Physics, Annual Review of Condensed Matter Physics, 14, 237
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2022 |
| 19 |
A. Gupta, T. Biswas, A.K.Singh, Anomalous stability of non-van der Waals bonded B4C nanosheets through surface reconstruction, Journal of Applied Physics. Editor's Pick; Special Collection Recognizing Women in Applied Physics, 132, 24 244304
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2022 |
| 20 |
P. Rez, T. M. Boland, C. Elsasser, A. K. Singh, Localized Phonon Densities of States at Grain Boundaries in Silicon, Microscopy and Microanalysis, 28, Issue 3, pp. 672 - 679
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2022 |
| 21 |
T. M. Boland, A. K. Singh, Computational Synthesis of 2D Materials: A high-throughput Approach to Materials Design, Computational Materials Science, 207, 111238
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2022 |
| 22 |
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
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2021 |
| 23 |
T. Biswas, A. K. Singh, Excitonic Effects in Absorption Spectra of Carbon Dioxide Reduction Photocatalysts, npj Computational Materials, 7 (189)
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2021 |
| 24 |
S. Torrisi, A. K. Singh, J. H. Montoya, T. Biswas, and K. A. Persson, Two-Dimensional Forms of Robust CO2 Reduction Photocatalysts, npj 2D Materials and Applications, 4, 24
Read More
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2020 |
| 25 |
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
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2020 |
| 26 |
P. Rez, A. K. Singh, Lattice resolution of vibrational modes in the electron microscope, Ultramicroscopy, 113162
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2020 |
| 27 |
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
Nature Research Chemistry Community Blog, Berkeley Lab CS News, R&D Mag, Primeur Magazine, Nature Computation and Machine Learning
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2019 |
| 28 |
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
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2019 |
| 29 |
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
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2018 |
| 30 |
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
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2017 |
| 31 |
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
Read More
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2017 |
| 32 |
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
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2017 |
| 33 |
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
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2017 |
| 34 |
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
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2017 |
| 35 |
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
Read More
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2017 |
| 36 |
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
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2017 |
| 37 |
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
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2016 |
| 38 |
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)
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2016 |
| 39 |
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
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2016 |
| 40 |
B. P. Burton and A. K. Singh, Prediction of Entropy Stabilized Incommensurate Phases in the System MoS2-MoTe2, J. Appl. Phys., 120 (15), 155101
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2016 |
| 41 |
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
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2016 |
| 42 |
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
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2015 |
| 43 |
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
Read More
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2015 |
| 44 |
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
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2015 |
| 45 |
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
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2015 |
| 46 |
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
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2015 |
| 47 |
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
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2014 |
| 48 |
A. K. Singh and R. G. Hennig, Computational Synthesis of Single-Layer GaN on Refractory Materials, Appl. Phys. Lett., 105 (5), 051604
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2014 |
| 49 |
A. K. Singh and R. G. Hennig, Computational Prediction of Two-Dimensional Group-IV Mono-Chalcogenides, Appl. Phys. Lett., 105 (4), 042103
EDITOR’S SUGGESTION
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2014 |
| 50 |
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 |
| 51 |
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
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2013 |
| 52 |
H. L. Zhuang, A. K. Singh and R. G. Hennig, Computational Discovery of Single-Layer III-V Materials, Phys. Rev. B, 87 (16), 165415
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2013 |
| 53 |
A. K. Singh and R. G. Hennig, Scaling Relation for Thermal Ripples in Single and Multilayer Graphene, Phys. Rev. B, 87 (9), 094112
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2013 |
| 54 |
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
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2009 |
| 55 |
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
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2009 |
