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Arunima Singh
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Computational screening of 2D materials for photocatalysis
AK Singh, K Mathew, HL Zhuang, RG Hennig
The journal of physical chemistry letters 6 (6), 1087-1098, 2015
7302015
Ab Initio Prediction of Piezoelectricity in Two-Dimensional Materials
MN Blonsky, HL Zhuang, AK Singh, RG Hennig
ACS nano 9 (10), 9885-9891, 2015
5062015
Computational discovery of single-layer III-V materials
HL Zhuang, AK Singh, RG Hennig
Physical Review B—Condensed Matter and Materials Physics 87 (16), 165415, 2013
3922013
Computational prediction of two-dimensional group-IV mono-chalcogenides
AK Singh, RG Hennig
Applied Physics Letters 105 (4), 2014
2952014
van der Waals epitaxial growth of graphene on sapphire by chemical vapor deposition without a metal catalyst
J Hwang, M Kim, D Campbell, HA Alsalman, JY Kwak, S Shivaraman, ...
Acs Nano 7 (1), 385-395, 2013
2672013
Electrochemical stability of metastable materials
AK Singh, L Zhou, A Shinde, SK Suram, JH Montoya, D Winston, ...
Chemistry of Materials 29 (23), 10159-10167, 2017
2362017
Ab initio synthesis of single-layer III-V materials
AK Singh, HL Zhuang, RG Hennig
Physical Review B 89 (24), 245431, 2014
2232014
Characterization of Few-Layer 1T′ MoTe2 by Polarization-Resolved Second Harmonic Generation and Raman Scattering
R Beams, LG Cançado, S Krylyuk, I Kalish, B Kalanyan, AK Singh, ...
ACS nano 10 (10), 9626-9636, 2016
1742016
Robust and Synthesizable Photocatalysts for CO2 Reduction: A Data-Driven Materials Discovery
AK Singh, JH Montoya, JM Gregoire, KA Persson
Nature Communications, 2019
1602019
MPInterfaces: A Materials Project based Python tool for high-throughput computational screening of interfacial systems
K Mathew, AK Singh, JJ Gabriel, K Choudhary, SB Sinnott, AV Davydov, ...
Computational Materials Science 122, 183-190, 2016
1392016
Rutile Alloys in the Mn–Sb–O System Stabilize Mn3+ To Enable Oxygen Evolution in Strong Acid
L Zhou, A Shinde, JH Montoya, A Singh, S Gul, J Yano, Y Ye, EJ Crumlin, ...
Acs Catalysis 8 (12), 10938-10948, 2018
1122018
Computational Methods for 2D Materials: Discovery, Property Characterization, and Application Design
J Paul, A Singh, Z Dong, H Zhuang, B Revard, B Rijal, M Ashton, ...
Journal of Physics: Condensed Matter, 2017
972017
The structural phases and vibrational properties of Mo1− xWxTe2 alloys
SM Oliver, R Beams, S Krylyuk, I Kalish, AK Singh, A Bruma, F Tavazza, ...
2D Materials 4 (4), 045008, 2017
842017
Doping-controlled phase transitions in single-layer MoS2
Houlong L. Zhuang, Michelle D. Johannes, Arunima K. Singh, Richard G. Hennig
Physical Review B 96, 165305, 2017
78*2017
Computational synthesis of single-layer GaN on refractory materials
AK Singh, RG Hennig
Applied Physics Letters 105 (5), 2014
502014
Discovery of manganese-based solar fuel photoanodes via integration of electronic structure calculations, pourbaix stability modeling, and high-throughput experiments
A Shinde, SK Suram, Q Yan, L Zhou, AK Singh, J Yu, KA Persson, ...
ACS Energy Letters 2 (10), 2307-2312, 2017
472017
Analyzing Fe–Zn system using molecular dynamics, evolutionary neural nets and multi-objective genetic algorithms
B Bhattacharya, GRD Kumar, A Agarwal, Ş Erkoç, A Singh, N Chakraborti
Computational Materials Science 46 (4), 821-827, 2009
472009
Al2O3 as a suitable substrate and a dielectric layer for n-layer MoS2
AK Singh, RG Hennig, AV Davydov, F Tavazza
Applied Physics Letters 107 (5), 2015
392015
An antimony selenide molecular ink for flexible broadband photodetectors
MR Hasan, ES Arinze, AK Singh, VP Oleshko, S Guo, A Rani, Y Cheng, ...
Advanced electronic materials 2 (9), 2016
362016
Scaling relation for thermal ripples in single and multilayer graphene
AK Singh, RG Hennig
Physical Review B—Condensed Matter and Materials Physics 87 (9), 094112, 2013
362013
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