PEER-REVIEWED JOURNAL ARTICLES

  1. M.H. Rahman, P. Gollapalli, P. Manganaris, S.K. Yadav, G. Pilania, B. DeCost, K. Choudhary, and A. Mannodi-Kanakkithodi, "Accelerating Defect Predictions in Semiconductors Using Graph Neural Networks", accepted, APL Machine Learning. Preprint: https://arxiv.org/abs/2309.06423 (2023).

  2. K. Choudhary, A. Mannodi-Kanakkithodi, et al., "Large Scale Benchmark of Materials Design Methods ", accepted, npj Computational Materials. Preprint: https://arxiv.org/abs/2306.11688 (2023).

  3. J.R. Palmer, J. Yang, A. Gupta, C.J. Dolan, B. Larson, S.P. Dunfield, A. Mannodi-Kanakkithodi, and D.P. Fenning, "Bismuth in Mixed Pb-Sn Perovskites: Effect on Material Properties and Photovoltaic Device Performance", accepted, ACS Applied Energy Materials.
    (2024).

  4. J. Yang, P. Manganaris, and A. Mannodi-Kanakkithodi, "Discovering Novel Halide Perovskite Alloys using Multi-Fidelity Machine Learning and Genetic Algorithm", Journal of Chemical Physics. 160, 064114 (2024).

  5. S. Zhang et al., "Square Moiré Superlattices in Twisted Two-Dimensional Halide Perovskites", under review. Preprint: https://arxiv.org/abs/2312.16679 (2023).

  6. J. Yang and A. Mannodi-Kanakkithodi, "First Principles Investigation of Polymorphism in Halide Perovskites", under review. Preprint: https://arxiv.org/abs/2309.16095 (2023).

  7. A. Mannodi-Kanakkithodi, "Harnessing the Power of Atomistic Simulations and Machine Learning to Discover Next-Generation Semiconductor Materials", Computational Materials Science, under review. (2023).

  8. A. Singh, B. Yuan, M.H. Rahman, H. Yang, A. De, J.Y. Park, S. Zhang, L. Huang, A. Mannodi-Kanakkithodi, T.J. Pennycook, and L. Dou, "Two-Dimensional Halide Pb-Perovskite–Double Perovskite Epitaxial Heterostructures", Journal of American Chemical Society. 45 (36), 19885–19893 (2023).

  9. S. Rojsatien, A. Mannodi-Kanakkithodi, T. Walker, N.M. Kumar, T. Nietzold, E. Colegrove, D. Mao, M. Stuckelberger, B. Lai, Z. Cai, M.K.Y. Chan, and M.I. Bertoni, "Distribution of Copper states, phases and defects across the depth of a Cu-doped CdTe solar cell", Chemistry of Materials, accepted. (2023).

  10. H. Rahman, J. Yang, Y, Sun, A. Mannodi-Kanakkithodi, "Defect Engineering in ZnIn2X4 (X = S, Se, Te) Semiconductors for Improved Photocatalysis", Surfaces and Interfaces. 39, 102960 (2023).

  11. J. Yang, P. Manganaris, A. Mannodi-Kanakkithodi, "A High-Throughput Computational Dataset of Halide Perovskite Alloys", Digital Discovery. (2023). doi: 10.1039/D3DD00015J

  12. C. Han, G. Han, H. Rahman, A. Mannodi-Kanakkithodi, Yujie Sun, "Photocatalytic ketyl radical initiated Cketyl-Csp2/Csp3 coupling on ZnIn2S4", Chemistry- A European Journal, e202203785 (2023).

  13. A. Mannodi-Kanakkithodi, "The Devil is in the Defects", Nature Physics, (2023). https://doi.org/10.1038/s41567-023-02049-9

  14. A. Mannodi-Kanakkithodi, A. McDannald, S. Sun, S. Desai, K. Brown, A.G. Kusne, "A Framework for Materials Informatics Education through Workshops", MRS Bulletin, (2023). https://doi.org/10.1557/s43577-023-00531-6

  15. A. Luktuke, A.S.S. Singaravelu, A. Mannodi-Kanakkithodi, Nikhilesh Chawla, "Influence of Indium addition on Microstructural and Mechanical behavior of Sn solder alloys: Experiments and First Principles Calculations", Acta Materialia. 249, 118853 (2023).

  16. A. Srivastava, Arun Mannodi-Kanakkithodi, T.R. Lenka, G. Palai, S.K. Tripathy "First Principles Investigations for Structural, Electronic, Optical and Elastic Properties of Ag2BeSn(S/Se)4 Chalcogenide in Kesterite and Stannite Phases with Theoretical SLME Calculations", Physica B: Physics of Condensed Matter. 650, 414563 (2022).

  17. J. Yang, A. Mannodi-Kanakkithodi, "High-Throughput Computations and Machine Learning for Halide Perovskite Discovery", MRS Bulletin, 47, 940–948 (2022).

  18. G. Tutuncuoglu, A. Mannodi-Kanakkithodi, "Role of Defects in Resistive Switching Dynamics of Memristors", MRS Communications, 12, 531–542 (2022).

  19. S. Rojsatien, A. Mannodi-Kanakkithodi, T. Walker, T. Nietzold, E. Colegrove, B. Lai, Z. Cai, M. Holt, M.K.Y. Chan, M.I. Bertoni, “Quantitative analysis of Cu XANES spectra using linear combination fitting of binary mixtures simulated by FEFF9”, Radiation Physics and Chemistry, 202, 110548 (2022).

  20. A. Mannodi-Kanakkithodi, M. K. Y. Chan, "Data-Driven Design of Novel Halide Perovskite Alloys", Energy and Environmental Science. 15, 1930–1949 (2022).

  21. A. Mannodi-Kanakkithodi, "A First Principles Investigation of Ternary and Quaternary II-VI Zincblende Semiconductor Alloys", Modelling Simul. Mater. Sci. 30, 044001 (2022).

  22. A. Mannodi-Kanakkithodi, M. K. Y. Chan, "Accelerated Screening of Functional Atomic Impurities in Halide Perovskites using High-Throughput Computations and Machine Learning", J. Mater. Sci. doi: 10.1007/s10853-022-06998-z (2022).

  23. M. P. Polak, R. Jacobs, A. Mannodi-Kanakkithodi, M. K. Y. Chan, D. Morgan "Machine Learning for Impurity Charge-State Transition Levels in Semiconductors from Elemental Properties Using Multi-Fidelity Datasets", J. Chem. Phys. 156, 114110 (2022)

  24. Mathew J Cherukara, A. Mannodi-Kanakkithodi, "Deep learning the properties of inorganic perovskites", Modelling Simul. Mater. Sci. Eng. 30, 034005 (2022).

  25. A. Mannodi-Kanakkithodi, Xiaofeng Xiang, Laura Jacoby, Robert Biegaj, Scott T Dunham, Daniel R Gamelin, M. K. Y. Chan, "Universal Machine Learning Framework for Impurity Level Prediction in Group IV, III-V and II-VI Semiconductors", Patterns, 100450 (2022).

  26. C. Han, G. Han, S. Yao, L. Yuan, X. Liu, Z. Cao, A. Mannodi-Kanakkithodi, Y. Sun, "Defective Ultrathin ZnIn2S4 for Photoreductive Deuteration of Carbonyls Using D2O as the Deuterium Source", Advanced Science 2103408 (2021).

  27. Fatih G.Sen, ArunMannodi-Kanakkithodi, Tadas Paulauskas, Jinglong Guo, Luhua Wang, Angus Rockett, Moon J. Kim, Robert F. Klie, Maria K.Y.Chan, “Computational design of passivants for CdTe grain boundaries”, Solar Energy Materials and Solar Cells., 232, 111279 (2021).

  28. A. Mannodi-Kanakkithodi, Rishi E. Kumar, David P. Fenning, M. K. Y. Chan, “First principles modeling of polymer encapsulant degradation in Si photovoltaic modules”, Physical Chemistry Chemical Physics., 23, 10357 - 10364 (2021).

  29. Invited Review: A. Mannodi-Kanakkithodi, M. K. Y. Chan, "Computational Data-Driven Materials Discovery", Trends in Chemistry, 3, 2, 79-82 (2021).

  30. A. Mannodi-Kanakkithodi, J. S. Park, A. B. F. Martinson, M. K. Y. Chan, "Defect Energetics in Pseudo-Cubic Mixed Halide Lead Perovskites from First-Principles", Journal of Physical Chemistry C., 124, 31, 16729–16738 (2020).

  31. A. Mannodi-Kanakkithodi, M. Toriyama, F. G. Sen, M. Davis, R. F. Klie, M. K. Y. Chan, "Machine learned impurity level prediction in semiconductors: the example of Cd-based chalcogenides", npj Computational Materials, 6, 39 (2020).

  32. B. T. Diroll, A. Mannodi-Kanakkithodi , M. K. Y. Chan, R. D. Schaller, "Spectroscopic Comparison of Thermal Transport at Organic-Inorganic and Organic-Hybrid Interfaces: CsPbBr3 and FAPbBr3 Perovskite Nanocrystals", Nano Letters, 19 (11), 8155-8160 (2019).

  33. J. Guo, F. G. Sen, A. Mannodi-Kanakkithodi , M. J. Kim, M. K. Y. Chan, E. Barnard, W. Sampath, R. F. Klie, "Effect of Se and Cl segregation in polycrystalline CdSeTe devices", Applied Physics Letters, 115, 153901 (2019).

  34. Q. Shao, A. Mannodi-Kanakkithodi , Y. Xia, M. K. Y. Chan, M. Grayson, "Seebeck Tensor Analysis of (p x n)-type Transverse Thermoelectric Materials", MRS Advances, 4 (8), 491–497 (2019).

  35. D. H. Cao, P. Guo, A. Mannodi-Kanakkithodi  G. P. Wiederrecht, D. J. Gosztola, N. Jeon, R. D. Schaller, M. K. Y. Chan, A. B. F. Martinson, "Charge Transfer Dynamics of Phase Segregated Halide Perovskites: CH3 NH3 PbCl3  and CH3 NH3 PbI3  or (C4 H9 NH3 )2 (CH3 NH3 )n−1 Pbn I3n+1  mixtures", ACS Appl. Mater. Interfaces, 11, 9583–9593 (2019).

  36. A. Mannodi-Kanakkithodi, J. S. Park, N. Jeon, D. H. Cao, D. J. Gosztola, A. B. F. Martinson, M. K. Y. Chan, "Comprehensive Computational Study of Partial Lead Substitution in Methylammonium Lead Bromide", Chemistry of Materials, 31 (10), 3599–3612 (2019).

  37. P. Guo, A. Mannodi-Kanakkithodi , J. Gong, Y. Xia, C. C. Stoumpos, D. H. Cao, B. T. Diroll, J. B. Ketterson, G. P. Wiederrecht, T. Xu, M. K. Y. Chan, M. G. Kanatzidis, R. D. Schaller "Infrared-pump electronic-probe of methylammonium lead iodide reveals electronically decoupled organic and inorganic sublattices", Nature Communications, 10, 482 (2019).

  38. Book Chapter: A. Mannodi-Kanakkithodi, R. Ramprasad, "Rational Design of Polymer Dielectrics: An Application of Density Functional Theory and Machine Learning", Computational Materials Discovery, The Royal Society of Chemistry (2018).

  39. Invited Review: A. Mannodi-Kanakkithodi, A. Chandrasekaran, C. Kim, T. D. Huan, G. Pilania, V. Botu, R. Ramprasad, "Scoping the Polymer Genome: A Roadmap for Rational Polymer Dielectrics Design and Beyond", Materials Today, 1369-7021 (2018).

  40. S. Nasreen, G. M. Treich, M. L. Baczkowski, A. Mannodi-Kanakkithodi , A. F. Baldwin, S. K. Scheirey, Y. Cao, R. Ramprasad, G. A. Sotzing, "A Material Genome Approach towards Exploration of Zn- and Cd-Coordination Complex Polyester as Dielectrics: Design, Synthesis and Characterization", Polymer, 159, 95-105 (2018).

  41. Book Chapter: J. Hill, A. Mannodi-Kanakkithodi , R. Ramprasad, B. Meredig, "Materials Data Infrastructure and Materials Informatics", Computational Materials System Design, Springer International Publishing (2017).

  42. Book Chapter: S. Nasreen, G. M. Treich, M. L. Baczkowski, A. Mannodi-Kanakkithodi , Y. Cao, R. Ramprasad, G. Sotzing, "Polymer Dielectrics for Capacitor Application", Kirk-Othmer Encyclopedia of Chemical Technology, John Wiley &  Sons, Inc (Ed.) (2017).

  43. Invited Review: R. Ramprasad, R. Batra, G. Pilania, A. Mannodi-Kanakkithodi , C. Kim, "Machine Learning and Materials Informatics: Recent Applications and Prospects", npj Computational Materials, 3, 54 (2017).

  44. A. Mannodi-Kanakkithodi, T. D. Huan, R. Ramprasad, "Mining materials design rules from data: The example of polymer dielectrics", Chemistry of Materials, 29 (21), 9001 (2017).

  45. G. Pilania, A. Mannodi-Kanakkithodi , "First-principles identification of novel double perovskites for water-splitting applications", Journal of Materials Science, 52 (14), 8518 (2017).

  46. S. Biswas, B. Dutta, A. Mannodi-Lanakkithodi , R. Clarke, W. Song, R. Ramprasad, S. L. Suib, "Heterogeneous Mesoporous Manganese/Cobalt Oxide Catalyst for Selective Oxidation of 5-hydroxymethylfurfural to 2,5-diformylfuran", Chemical Communications, 53, 11751 (2017).

  47. G M. Treich, M. Tefferi, S. Nasreen, A. Mannodi-Kanakkithodi , Z. Li, R. Ramprasad, G A. Sotzing, Y. Cao, "A rational co-design approach to the creation of new dielectric polymers with high energy density", IEEE Transactions on Dielectrics and Electrical Insulation, 24, 732 (2017).

  48. A. Mannodi-Kanakkithodi, G. Pilania, R. Ramprasad, "Critical assessment of regression-based machine learning methods for polymer dielectrics", Computational Materials Science, 125, 123 (2016).

  49. A. Mannodi-Kanakkithodi, G. Pilania, R. Ramprasad, J.E. Gubernatis, "Multi-objective optimization techniques to design the Pareto front of organic dielectric polymers", Computational Materials Science, 125, 92 (2016).

  50. A. Mannodi-Kanakkithodi, G. M. Treich, T. D. Huan, R. Ma, M. Tefferi, Y. Cao, G A. Sotzing, R. Ramprasad, "Rational Co-Design of Polymer Dielectrics for Energy Storage", Advanced Materials, 28, 6277 (2016).

  51. G. M. Treich, S. Nasreen, A. Mannodi-Kanakkithodi , R. Ma, M. Tefferi, J. Flynn, Y. Cao, R. Ramprasad, G. A. Sotzing, "Optimization of Organotin Polymers for Dielectric Applications", ACS Applied Materials and Interfaces, 8 (33), 21270 (2016).

  52. M. Misra, A. Mannodi-Kanakkithodi , T. C. Chung, R. Ramprasad, S. K. Kumar, "Critical role of morphology on the dielectric constant of semicrystalline polyolefins", Journal Chemical Physics, 144, 234905 (2016).

  53. G. Pilania, A. Mannodi-Kanakkithodi , B. P. Uberuaga, R. Ramprasad, J. E. Gubernatis "Machine learning bandgaps of double perovskites", Scientific Reports, 6, 19375 (2016).

  54. T. D. Huan*, A. Mannodi-Kanakkithodi*, C. Kim, V. Sharma, G. Pilania, R. Ramprasad, "A polymer dataset for accelerated property prediction and design", Scientific Data, 3, 160012 (2016).

  55. A. Mannodi-Kanakkithodi, G. Pilania, T. D. Huan, R. Ramprasad, "Machine Learning Strategy for Accelerated Design of Polymer Dielectrics", Scientific Reports, 6, 20952 (2016).

  56. A. Mannodi-Kanakkithodi, C.C. Wang, R. Ramprasad, "Compounds based on Group 14 elements: building blocks for advanced insulator dielectrics design", Journal of Materials Science, 50, 801 (2015).

  57. T. D. Huan, A. Mannodi-Kanakkithodi , R. Ramprasad, "Accelerated materials property predictions and design using motif-based fingerprints", Physical Review B., 92, 014106 (2015).

  58. A. F. Baldwin, T. D. Huan, R. Ma, A. Mannodi-Kanakkithodi , M. Tefferi, J. E. Marszalek, N. Katz, Y. Cao, R. Ramprasad, GA. Sotzing, "Rational Design of Organotin Polyesters", Macromolecules, 48, 2422 (2015).

  59. A. F. Baldwin, R. Ma, A. Mannodi-Kanakkithodi , T. D. Huan, C. C. Wang, M. Tefferi, J. E. Marszalek, M. Cakmak, Y. Cao, R. Ramprasad, GA. Sotzing, "Poly(dimethyltin glutarate) as a Prospective Material for High Dielectric Applications", Advanced Materials,  27, 346 (2015).