| 1 |
T. Biswas, A. Gupta, A.K. Singh, Many-body physics and machine learning enabled discovery of promising solar materials, RSC Advances
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2025 |
| 2 |
A. Gupta, A.K. Singh, Robust and tunable oxide nanoscrolls for solar-driven H2 generation and storage, ArXiv, Under Review at Applied Physics Letters
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2025 |
| 3 |
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 |
| 4 |
T. M. Boland, R. Gorelik, A.K. Singh, Fundamental Factors Governing Stabilization of Janus 2D-Bulk Heterostructures with Machine Learning, ArXiv
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2025 |
| 5 |
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 |
| 6 |
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 |
| 7 |
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 |
| 8 |
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 |
| 9 |
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 |
| 10 |
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 |
| 11 |
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 |
| 12 |
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 |
| 13 |
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 |
| 14 |
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 |
| 15 |
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 |
| 16 |
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 |
| 17 |
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 |
| 18 |
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 |
| 19 |
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 |
| 20 |
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
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2020 |
| 21 |
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 |
| 22 |
P. Rez, A. K. Singh, Lattice resolution of vibrational modes in the electron microscope, Ultramicroscopy, 113162
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2020 |
| 23 |
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 |
| 24 |
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 |
| 25 |
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 |
| 26 |
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 |
| 27 |
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
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2017 |
| 28 |
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 |
| 29 |
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 |
| 30 |
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 |
| 31 |
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
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2017 |
| 32 |
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 |
| 33 |
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 |
| 34 |
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 |
| 35 |
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 |
| 36 |
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 |
| 37 |
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 |
| 38 |
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 |
| 39 |
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
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2015 |
| 40 |
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 |
| 41 |
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 |
| 42 |
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 |
| 43 |
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 |
| 44 |
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 |
| 45 |
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 |
| 46 |
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
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2014 |
| 47 |
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 |
| 48 |
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 |
| 49 |
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 |
| 50 |
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 |
| 51 |
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 |
