Publications

PUBLICATIONS

    2021

  1. Yifei Wang, Shamima Nasreen, Deepak Kamal, Zongze Li, Chao Wu, Jindong Huo, Lihua Chen, Rampi Ramprasad, Yang Cao, Tuning Surface States of Metal/Polymer Contacts Toward Highly Insulating Polymer-Based Dielectrics,, ACS Applied Materials & Interfaces (2021) Full text
  2. Rishi Gurnani, Deepak Kamal, Huan Tran, Harikrishna Sahu, Kenny Scharm, Usman Ashraf and Rampi Ramprasad, polyG2G: A Novel Machine Learning Algorithm Applied to the Generative Design of Polymer Dielectrics, Chemistry of materials (2021) Full text
  3. Chao Wu, Ajinkya A. Deshmukh, Zongze Li, Lihua Chen, Abdullah Alamri, Yifei Wang, Jierui Zhou, Omer Yassin, Rampi Ramprasad, Gregory A. Sotzing, Yang Cao, Remarks on the Design of Flexible High-Temperature Polymer Dielectrics for Emerging Grand Electrification – Exemplified by Poly(oxa)norbornenes, IEEE Transactions on Dielectrics and Electrical Insulation, Vol.28, pp.1468-1470, (2021) Full text
  4. Chao Wu, Lihua Chen, Ajinkya A. Deshmukh, Deepak Kamal, Zongze Li, Pranav Shetty, Jierui Zhou, Harikrishna Sahu, Huan Tran, Gregory Sotzing, Ramp Ramprasad, Yang Cao, Dielectric polymers tolerant to electric field and temperature extremes: Integration of phenomenology, informatics and experimental validation, ACS Applied Materials & Interfaces, 13, August (2021) Full text
  5. Chen Lihua, Joseph Kern, Jordan P. Lightstone and Rampi Ramprasad, Data-assisted Polymer Retrosynthesis Planning, Applied Physics Reviews 8, 15, July (2021) Full text
  6. Christopher Kuenneth, William Schertzer, and Rampi Ramprasad, Copolymer Informatics with Multitask Deep Neural Networks, Macromolecules (2021) Full text
  7. Harikrishna Sahu, Hongmo Li, Lihua Chen, Arunkumar Chitteth Rajan, Chiho Kim, Natalie Stingelin, and Rampi Ramprasad, An Informatics Approach for Designing Conducting Polymers, ACS Applied Materials & Interfaces (2021) Full text
  8. Rishi Gurnani, Zhenzi Yu, Chiho Kim, David S. Sholl, and Rampi Ramprasad, Interpretable Machine Learning-Based Predictions of Methane Uptake Isotherms in Metal–Organic Frameworks, Chemistry of Materials, 33, 10, 3543–3552 (2021). Full text
  9. Deepak Kamal, Huan Tran, Chiho Kim, Yifei Wang, Lihua Chen, Yang Cao, V. Roshan Joseph, and Rampi Ramprasad, Novel high voltage polymer insulators using computational and data-driven techniques, J. Chem. Phys. 154, 174906 (2021), Full text
  10. Christopher Kuenneth, Arunkumar Chitteth Rajan, Huan Tran, Lihua Chen, Chiho Kim, and Rampi Ramprasad, Polymer informatics with multi-task learning, Patterns, 2, 4, 100238 (2021), Full text
  11. Aravind Krishnamoorthy, Ankit Mishra, Deepak Kamal, Sungwook Hong, Ken-ichi Nomura, Subodh Tiwari, Aiichiro Nakano, Rajiv Kalia, Rampi Ramprasad and Priya Vashishta, EZFF: Python library for multi-objective parameterization and uncertainty quantification of interatomic forcefields for molecular dynamics, SoftwareX, 13, 100663, (2021), Full text
  12. Pranav Shetty and Rampi Ramprasad, Automated knowledge extraction from polymer literature using Natural Language Processing, iScience, 24, 1, 101922, (2020), Full text
  13. Lihua Chen, Ghanshyam Pilania, Rohit Batra, Tran Doan Huan, Chiho Kim, Christopher Kuenneth and Rampi Ramprasad, Polymer informatics: current status and critical next steps, Mat. Sci. Eng. R., 100595, 144, (2021), Full text
  14. 2020

  15. Rohit Batra, Hanjun Dai, Tran Doan Huan, Lihua Chen, Chiho Kim, Will R. Gutekunst, Le Song, and Rampi Ramprasad, Polymers for extreme conditions designed using syntax-directed variational autoencoders, Chem. Mater., (2020), Full text
  16. Rohit Batra, Carmen Chen, Tania G. Evans, Krista S. Walton and Rampi Ramprasad, Prediction of water stability of metal–organic frameworks using machine learning, Nat. Mach. Intell., 2, 704–710, (2020), Full text
  17. Rohit Batra, Le Song and Rampi Ramprasad, Emerging materials intelligence ecosystems propelled by machine learning, Nat. Rev. Mater., (2020). Full text
  18. Huan Doan Tran, Chiho Kim, Lihua Chen, Anand Chandrasekaran, Rohit Batra, Shruti Venkatram, Deepak Kamal, Jordan P. Lightstone, Rishi Gurnani, Pranav Shetty, Manav Ramprasad, Julia Laws, Madeline Shelton, and Rampi Ramprasad, Machine-learning predictions of polymer properties with Polymer Genome , J. Appl. Phys., 128, 171104, (2020). Full text
  19. Beatriz G. del Rio, Christopher Kuenneth, Huan Doan Tran, and Rampi Ramprasad, An Efficient Deep Learning Scheme To Predict the Electronic Structure of Materials and Molecules: The Example of Graphene-Derived Allotropes, J. Phys. Chem. A, (2020). Full text
  20. James Chapman and Rampi Ramprasad, Multiscale Modeling of Defect Phenomena in Platinum Using Machine Learning of Force Fields, JOM, (2020). Full text
  21. Chiho Kim, Rohit Batra, Lihua Chen, Huan Tran and Rampi Ramprasad, Polymer design using genetic algorithm and machine learning, Comput. Mater. Sci., 186, 110067, (2021). Full text
  22. James Chapman and Rampi Ramprasad, Nanoscale Modeling of Surface Phenomena in Aluminum Using Machine Learning Force Fields, J. Phys. Chem. C., (2020). Full text
  23. Rohit Batra, Henry Chan, Ganesh Kamath, Rampi Ramprasad, Mathew J Cherukara, and Subramanian K.R.S. Sankaranarayanan, Screening of Therapeutic Agents for COVID-19 Using Machine Learning and Ensemble Docking Studies, J. Phys. Chem. Lett., 11, 7058−7065,(2020). Full text
  24. Deepak Kamal, Yifei Wang, Huan Doan Tran, Lihua Chen, Zongze Li, Chao Wu, Shamima Nasreen, Yang Cao, and Rampi Ramprasad, Computable Bulk and Interfacial Electronic Structure Features as Proxies for Dielectric Breakdown of Polymers, ACS Appl. Mater. Interfaces,12, 33, 37182–37187(2020). Full text
  25. Huan Doan Tran, and Rampi Ramprasad, Polymer Structure Prediction from First Principles, J. Phys. Chem. Lett.,11, 5823−5829 (2020). Full text
  26. BOOK CHAPTER: Anand Chandrasekaran, Chiho Kim, and Rampi Ramprasad, Polymer Genome: A Polymer Informatics Platform to Accelerate Polymer Discovery , Springer, (2020) Full text
  27. Shruti Venkatram, Rohit Batra, Lihua Chen, Chiho Kim, Madeline Shelton, and Rampi Ramprasad, Predicting Crystallization Tendency of Polymers using Multi-fidelity Information Fusion and Machine Learning, J. Phys. Chem. B, 124, 28, 6046–6054(2020) Full text
  28. James Chapman and Rampi Ramprasad, Predicting the dynamic behavior of the mechanical properties of platinum with machine learning, J. Chem. Phys. 152, 224709 (2020) Full text
  29. Anand Chandrasekaran, Chiho Kim, Shruti Venkatram, and Rampi Ramprasad, A Deep Learning Solvent-Selection Paradigm Powered by a Massive Solvent/Nonsolvent Database for Polymers, Macromolecules (2020). Full text
  30. Jordan P. Lightstone, Lihua Chen, Chiho Kim, Rohit Batra, and Rampi Ramprasad, Refractive index prediction models for polymers using machine learning, J. Appl. Phys., 127, 21, 215105 (2020). Full text
  31. Rohit Batra, Huan Doan Tran, Brienne Johnson, Brandon Zoellner, Paul A. Maggard, Jacob L. Jones, George A. Rossetti, and Rampi Ramprasad, Search for Ferroelectric Binary Oxides: Chemical and Structural Space Exploration Guided by Group Theory and Computations, Chem. Mater., 32, 9, 3823–3832 (2020). Full text
  32. Lihua Chen, Chiho Kim, Rohit Batra, Jordan P. Lightstone, Chao Wu, Zongze Li, Ajinkya A. Deshmukh, Yifei Wang, Huan D. Tran, Priya Vashishta, Gregory A. Sotzing, Yang Cao, and Rampi Ramprasad, Frequency-dependent dielectric constant prediction of polymers using machine learning, Npj Comput. Mater. 6, 61 (2020). Full text
  33. Son Hoang, Yanbing Guo, Andrew J. Binder, Wenxiang Tang, Sibo Wang, Jingyue (Jimmy) Liu, Huan Tran, Xingxu Lu, Yu Wang, Yong Ding, Eleni A. Kyriakidou, Ji Yang, Todd J. Toops, Thomas R. Pauly, Rampi Ramprasad, and Pu-Xian Gao, Activating low-temperature diesel oxidation by single-atom Pt on TiO2 nanowire array, Nat. Commun. 11, 1062 (2020). Full text
  34. Chao Wu, Ajinkya A. Deshmukh, Zongze Li, Lihua Chen, Abdullah Alamri, Yifei Wang, Rampi Ramprasad, Gregory A. Sotzing and Yang Cao, Flexible Temperature‐Invariant Polymer Dielectrics with Large Bandgap, Adv. Mater. 2000499 (2020).Full text
  35. Deepak Kamal, Anand Chandrasekaran, Rohit Batra, and Rampi Ramprasad, A charge density prediction model for hydrocarbons using deep neuralnetworks, Mach. Learn.: Sci. Technol. 1 025003 (2020). Full text
  36. Guanghui Zhu, Chiho Kim, Anand Chandrasekaran, Joshua D. Everett, Rampi Ramprasad, and Ryan P. Lively, Polymer genome–based prediction of gas permeabilities in polymers, J. Polym. Eng., 20190329, ISSN (Online) 2191-0340 (2020).Full text
  37. Thomas M. Linker, Subodh Tiwari, Hiroyuki Kumazoe, Shogo Fukushima, Rajiv K. Kalia, Aiichiro Nakano, Rampi Ramprasad, Fuyuki Shimojo, and Priya Vashishta, Field-Induced Carrier Localization Transition in Dielectric Polymers, J. Phys. Chem. Lett., 11, 352-358 (2020). Full text
  38. James Chapman, Rohit Batra, and Rampi Ramprasad, Machine learning models for the prediction of energy, forces, and stresses for Platinum, Comput. Mater. Sci., 174, 109483 (2020). Full text
  39.  Yi Li, Lihua Chen, Jamie P. Wooding, Fengyi Zhang, Ryan P. Lively, Rampi Ramprasad, and Mark D. Losego, Controlling wettability, wet strength, and fluid transport selectivity of nanopaper with atomic layer deposited (ALD) sub-nanometer metal oxide coatings, Nanoscale Adv., 2, 356-367 (2020). Full text


  40. 2019

  41. Muratahan Aykol, Jens S. Hummelshøj, Abraham Anapolsky, Koutarou Aoyagi, Martin Z. Bazant, Thomas Bligaard, Richard D. Braatz, Scott Broderick, Daniel Cogswell, John Dagdelen, Walter Drisdell, Edwin Garcia, Krishna Garikipati, Vikram Gavini, William E. Gent, Livia Giordano, Carla P. Gomes, Rafael Gomez-Bombarelli, Chirranjeevi [Balaji Gopal], John M. Gregoire, Jeffrey C. Grossman, Patrick Herring, Linda Hung, Thomas F. Jaramillo, Laurie King, Ha-Kyung Kwon, Ryosuke Maekawa,,rew M. Minor, Joseph H. Montoya, Tim Mueller, Colin Ophus, Krishna Rajan, Rampi Ramprasad, Brian Rohr, Daniel Schweigert, Yang Shao-Horn, Yoshinori Suga, Santosh K. Suram, Venkatasubramanian Viswanathan, Jay F. Whitacre, Adam P. Willard, Olga Wodo, Chris Wolverton, and Brian D. Storey, The Materials Research Platform: Defining the Requirements from User Stories, Matter, 1, 6, 1433 – 1438 (2019) Full text
  42.  Chao Wu, Zongze Li, Gregory M. Treich, Mattewos Tefferi, Riccardo Casalini, Rampi Ramprasad, Gregory A. Sotzing, and Yang Cao, Dipole-relaxation dynamics in a modified polythiourea with high dielectric constant for energy storage applications, Appl. Phys. Lett., 115, 163901 (2019). Full text
  43.  Shruti Venkatram, Chiho Kim, Anand Chandrasekaran, and Rampi Ramprasad, A Critical Assessment of the Hildebrand and Hansen Solubility Parameters for Polymers, J. Chem. Inf. Model., 59, 10, 4188-4194 (2019). Full text
  44.  Abhirup Patra, Rohit Batra, Anand Chandrasekaran, Chiho Kim, Tran Huan, and Rampi Ramprasad, A multi-fidelity information-fusion approach to machine learn and predict polymer bandgap, Comput. Mater. Sci., 172, 109286 (2019). Full text
  45.  Huan Tran, Rohit Batra, James Chapman, Chiho Kim, Anand Chandrasekaran, and Rampi Ramprasad, Iterative-Learning Strategy for the Development of Application-Specific Atomistic Force Fields, J. Phys. Chem. C., 123, 34, 20715-20722 (2019). Full text
  46.  Lihua Chen, Huan Tran, Rohit Batra, Chiho Kim, and Rampi Ramprasad, Machine learning models for the lattice thermal conductivity prediction of inorganic materials, Comp. Mat. Sci., 170, 109155 (2019). Full text
  47.  Hiroyuki Kumazoe, Shogo Fukushima, Subodh Tiwari, Chiho Kim, Tran Doan Huan, Rajiv K. Kalia, Aiichiro Nakano, Rampi Ramprasad, Fuyuki Shimojo, and Priya Vashishta, Hot-Carrier Dynamics and Chemistry in Dielectric Polymers, J. Phys. Chem. Lett., 10, 14, 3937-3943 (2019). Full text
  48.  Rohit Batra, Huan Doan Tran, Chiho Kim, James Chapman, Lihua Chen, Anand Chandrasekaran, and Rampi Ramprasad, General Atomic Neighborhood Fingerprint for Machine Learning-Based Methods, J. Phys. Chem. C, 123, 25, 15859-15866 (2019). Full text
  49.  Chiho Kim, Anand Chandrasekaran, Anurag Jha, and Rampi Ramprasad, Active-learning and materials design: the example of high glass transition temperature polymers, MRS. Commun., 9, 860-866 (2019). Full text
  50.  Lihua Chen, Shruti Venkatram, Chiho Kim, Rohit Batra, Anand Chandrasekaran, Rampi Ramprasad, Electrochemical Stability Window of Polymeric Electrolytes, Chem. Mater., 31, 12, 4598-4604 (2019). Full text
  51. G. P. Purja Pun, R. Batra, R. Ramprasad, Y. Mishin, Physically informed artificial neural networks for atomistic modeling of materials, Nat. Commun., 10, 2339 (2019). Full text
  52. Zongze Li, Gregory M. Treich, Matteows Tefferi, Chao Wu, Shamima Nasreen, Sydney K. Scheirey, Rampi Ramprasad, Gregory A. Sotzing, Yang Cao, High energy density and high efficiency all-organic polymers with enhanced dipolar polarization, J. Mater. Chem. A, 7, 15026-15030 (2019). Full text
  53. R. Batra, G. Pilania, B. P. Uberuaga, R. Ramprasad, Multifidelity Information Fusion with Machine Learning: A Case Study of Dopant Formation Energies in Hafnia, ACS Appl. Mater. Interfaces, 11, 24906-24918 (2019). Full text
  54.  BOOK CHAPTER: C. Künneth, R. Batra, G. A. Rossetti, Jr., R. Ramprasad, A. Kersch, Thermodynamics of Phase Stability and Ferroelectricity from First Principles, In Ferroelectricity in Doped Hafnium Oxide, Elsevier Ltd, (2019). Full text
  55. A. Chandrasekaran, D. Kamal, R. Batra, C. Kim, L. Chen R. Ramprasad, Solving the electronic structure problem with machine learning, Npj Comput. Mater. 5, 22 (2019). Full text
  56. J.Chapman, R.Batra, B.P.Uberuaga, G.Pilania, R.Ramprasad, A comprehensive computational study of adatom diffusion on the aluminum (100) surface, Comput. Mater. Sci. 158, 15, 353-358 (2019). Full text
  57.  A. Jha, A. Chandrasekaran, C. Kim, R Ramprasad, Impact of dataset uncertainties on machine learning model predictions: the example of polymer glass transition temperatures, Modelling Simul. Mater. Sci. Eng. 27, 024002 (2019). Full text


  58. 2018

  59.  D. Das, A. Chandrasekaran, S. Venkatram, R. Ramprasad, Effect of Crystallinity on Li Adsorption in Polyethylene Oxide, Chem. Mater., 2018, 30 (24), 8804–8810 (2018). Full text
  60.  L. Chen, H.D. Tran, R. Ramprasad, Atomistic mechanisms for chemical defects formation in polyethylene, J. Chem. Phys. 149, 234902 (2018). Full text
  61.  S. J. Heo, R. Batra, R. Ramprasad, P. Singh, Crystal Morphology and Phase Transformation of LiAlO2: Combined Experimental and First-Principles Studies, J. Phys. Chem. C, 122 (50), 28797–28804 (2018). Full text
  62.  S. Nasreen, M. L. Baczkowski, G. M. Treich, M. Tefferi, C. Anastasia, R. Ramprasad, Y. Cao, G. A. Sotzing, Sn‐Polyester/Polyimide Hybrid Flexible Free‐Standing Film as a Tunable Dielectric Material, Macromol. Rapid Commun. 1800679 (2018). Full text
  63.  Lihua Chen, Rohit Batra, Raghavan Ranganathan, Gregory Sotzing, Yang Cao, and Rampi Ramprasad, Electronic Structure of Polymer Dielectrics: The Role of Chemical and Morphological Complexity, Chemistry of Materials, 30, 21, 7699-7706 (2018). Full text
  64.  S. Nasreen, G. M.Treich, M. L.Baczkowski, A. K.Mannodi- Kanakkithodi, A. 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). Full text
  65.  BOOK CHAPTER: A. Mannodi-Kanakkithodi, R. Ramprasad,  Rational Design of Polymer Dielectrics: An Application of Density Functional Theory and Machine Learning, In Computational Materials Discovery, The Royal Society of Chemistry, in press (2018). Full text
  66.  FEATURE ARTICLE: C. Kim, A. Chandrasekaran, T. D. Huan, D. Das, R. Ramprasad, Polymer Genome: A Data-Powered Polymer Informatics Platform for Property Predictions, Journal of Physical Chemistry C 122, 31, 17575-17585 (2018). Full text
  67.  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 21, 7, 785-796 (2018). Full text


  68. 2017

  69.  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). Full text
  70.  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). Full text
  71.  S. Nasreen, G. M. Treich, M. L. Baczkowski, A. K. Mannodi-Kanakkithodi, Y. Cao, R. Ramprasad, G.  Sotzing, Polymer Dielectrics for Capacitor Application, Kirk-Othmer Encyclopedia of Chemical Technology,  (2017). Full text
  72. A. Mannodi-Kanakkithodi, T. D. Huan, R. Ramprasad Mining materials design rules from data: The example of polymer dielectrics,  Chem. Mater., (2017). Full text
  73.  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, Chem. Comm., (2017). Full text
  74. C. Kim, R. Ramprasad, Dielectric breakdown field of strained silicon under hydrostatic pressure, Appl. Phys. Lett. 111, 112904 (2017). Full text
  75. K. Mullick, S. Biswas, C. Kim, R. Ramprasad, A. M. Angeles-Boza, S. L. Suib, Ullmann Reaction Catalyzed by Heterogeneous Mesoporous Copper/Manganese Oxide: A Kinetic and Mechanistic Analysis, Inorg. Chem., 56, 10290 (2017). Full text
  76. T. D. Huan, R. Batra, J. Chapman, S. Krishnan, L. Chen, R. Ramprasad, A universal strategy for the creation of machine learning-based atomistic force fields, npj Computational Materials, 3, 27 (2017). Full text
  77.  R. Batra, T. D. Huan, G. Rossetti, R. Ramprasad, Dopants Promoting Ferroelectricity in Hafnia: Insights From A Comprehensive Chemical Space Exploration, Chem. Mater., 29, 9102 (2017). Full text
  78. L. Chen, T. D. Huan, R. Ramprasad, Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity, Sci. Rep., 7 (2017).  Full text
  79.  S. Krishnan, M. K. Mahapatra, P. Singh, R. Ramprasad, First principles study of Cr poisoning in solid oxide fuel cell cathodes: Application to (La,Sr) CoO3, ‎Comput. Mater. Sci., 137, 6 (2017). Full text
  80. C. Kim, T. D. Huan, S. Krishnan, R. Ramprasad, A hybrid organic-inorganic perovskite dataset, Scientific Data, 4, 170057 (2017). Full text
  81. C. Carbogno, R. Ramprasad, M. Scheffler, Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids, Phys. Rev. Lett., 118, 175901, (2017). Full text
  82. 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 Trans. Dielectr. Electr. Insul., 24, 732, (2017). Full text
  83. R. Batra, T. D. Huan, J. L. Jones, G. Rossetti, Jr., R. Ramprasad, Factors Favoring Ferroelectricity in Hafnia: A First-Principles Computational Study, J. Phys. Chem. C, 121, 4139 (2017). Full text
  84. B. Hu, S. Krishnan,  C. Liang, S-J. Heo, A-N. Aphale, R. Ramprasad, P. Singh, Experimental and thermodynamic evaluation of La(1-x)Sr(x)MnO(3±δ) and La(1-x)Sr(x)Co(1-y)FeyO(3- δ) cathodes in Cr-containing humidified air, Int. J. Hydrogen Energy, (2017). Full text
  85.  V. Botu, R. Batra, J. Chapman, R. Ramprasad, Machine Learning Force Fields: Construction, Validation, and Outlook, J. Phys. Chem. C, 121 (1), 511 (2017). Full text


  86. 2016

  87.  K. Wu, N. Sukumar, N. A. Lanzillo, C. Wang, R. Ramprasad, R. Ma, A. F. Baldwin, G. Sotzing, C. Breneman Prediction of Polymer Properties Using Infinite Chain Descriptors (ICD) and Machine Learning: Toward Optimized Dielectric Polymeric Materials, J. Polymer Sci., 54, pp 2082 (2016). Full text
  88.  Z. Li, H. Uehara, R. Ramprasad, S. Boggs, Y. Cao, Dynamics of Nonlinear Charge Injection in Polymeric Films, IEEE International Conference on Dielectrics (ICD), pp 978 (2016). Full text
  89.  Z. Li, H. Uehara, R. Ramprasad, S. Boggs, Y. Cao, Density of Bulk Trap States in Polymeric Films, IEEE Conference on Electrical Insulation and Dielectric Phenomena (CEIDP), pp 1041 (2016). Full text
  90.  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, Appl. Mater. Interfaces, 8 (33), 21270 (2016). Full text
  91. V. Botu, J. Chapman, R. Ramprasad, A study of adatom ripening on an Al (1 1 1) surface with machine learning force fields, Comput. Mater. Sci. (2016). Full text
  92.  R. Kashfi-Sadabad, S. Yazdani, A. Alemi, T. D. Huan, R. Ramprasad, M. T. Pettes, Block Copolymer-Assisted Solvothermal Synthesis of Hollow Bi2MoO6 Spheres Substituted with Samarium, Langmuir, 32, 10967 (2016). Full text
  93.  S. Krishnan, V. Sharma, P. Singh, R. Ramprasad, Dopants in Lanthanum Manganite: Insights from First-Principles Chemical Space Exploration, J. Phys. Chem. C, 120, 22126 (2016).Full text
  94.  A. Mannodi-Kanakkithodi, G. Pilania, R. Ramprasad, Critical assessment of regression-based machine learning methods for polymer dielectrics, Comput. Mater. Sci.,125, 123 (2016). Full text
  95.  A. Mannodi-Kanakkithodi, G. Pilania, R. Ramprasad, T. Lookman, J.E. Gubernatis, Multi-objective optimization techniques to design the Pareto front of organic dielectric polymers,Comput. Mater. Sci., 125, 92 (2016).Full text
  96.  C. Kim, G. Pilania, R. Ramprasad Machine Learning Assisted Predictions of Intrinsic Dielectric Breakdown Strength of ABX3 Perovskites, J. Phys. Chem. C, 120, 14575 (2016).  Full text
  97.  Z. Luo, R. Miao, T. D. Huan, I. M. Mosa, A. S. Poyraz, W. Zhong, J. E. Cloud, David A. Kriz, S. Thanneeru, J. He, Y. Zhang, R. Ramprasad, and S. L. Suib, Mesoporous MoO3–x Material as an Efficient Electrocatalyst for Hydrogen Evolution Reactions, Adv. Energy Mater., (2016). Full text
  98.  M. Misra, A. Mannodi-Kanakkithodi, T. C. Chung, R. Ramprasad,  S. K. Kumar, Critical role of morphology on the dielectric constant of semicrystalline polyolefins, J. Chem. Phys. 144, 234905 (2016). Full text
  99.  M. E. Zilm, L. Chen, V. Sharma, A. McDannald, M. Jain, R. Ramprasad, M. Wei Hydroxyapatite substituted by transition metals: experiment and theory, Phys. Chem. Chem. Phys., 18, 16457 (2016). Full text
  100.  T. H. Pham, R. Ramprasad, H.-V. Nguyen Density-functional description of polymer crystals: A comparative study of recent van der Waals functionals, J. Chem. Phys. 144, 214905 (2016). Full text
  101.  BOOK CHAPTER: T. Mueller, A. G. Kusne, R. Ramprasad Machine Learning in Materials Science: Recent Progress and Emerging Applications, Reviews in Computational Chemistry, John Wiley & Sons, Inc., Volume 29, First Edition (2016). Full text
  102.  T. D. Huan,  S. Boggs, G. Teyssedre, C. Laurent, M. Cakmak, S. Kumar, R. Ramprasad, Advanced polymeric dielectrics for high energy density applications, Prog. Mater. Sci. 83, 236 (2016). Full text
  103.  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, Adv. Mater., 28, 6277 (2016). Full text
  104.   R. Batra,  T. D. Huan, R. Ramprasad Stabilization of metastable phases in hafnia owing to surface energy effects, Appl. Phys. Lett. 108, 172902 (2016). Full text
  105.  V. Sharma,   M. K. Mahapatra, S. Krishnan, Z. Thatcher, B. D. Huey, P. Singh, R. Ramprasad Effects of moisture on (La, A)MnO3 (A = Ca, Sr, and Ba) solid oxide fuel cell cathodes: a first-principles and experimental study, J. Mater. Chem. A, 4, 5605 (2016). Full text
  106.  C. Kim, G. Pilania, R. Ramprasad From Organized High-throughput Data to Phenomenological Theory: The Example of Dielectric Breakdown, Chem. Mater., 28, 1304 (2016).  Full text
  107.  T. D. Huan, A. Mannodi-Kanakkithodi, C. Kim, V. Sharma, G. Pilania,  R. Ramprasad A polymer dataset for accelerated property prediction and design, Sci. Data, 3, 160012 (2016). Full text
  108.  A. Mannodi-Kanakkithodi, G. Pilania,  T. D. Huan, T. Lookman, R. Ramprasad Machine Learning Strategy for Accelerated Design of Polymer Dielectrics, Sci. Rep., 6, 20952 (2016). Full text
  109.   G. Pilania, A. Mannodi-Kanakkithodi, B. P. Uberuaga, R. Ramprasad, J. E. Gubernatis & T. Lookman Machine learning bandgaps of double perovskites, Sci. Rep., 6, 19375 (2016). Full text
  110.  I. M. Mosa, S. Biswas, A. M. El-Sawy, V. Botu, C. Guild, W. Song, R. Ramprasad, J. F. Rusling, S. L. Suib Tunable mesoporous manganese oxide for high performance oxygen reduction and evolution reactions, J. Mater. Chem. A, 4, 620 (2016). Full text
  111. BOOK CHAPTER: V. Botu, A. B. Mhadeshwar, S. L. Suib, R. Ramprasad Optimal Dopant Selection for Water Splitting with Cerium Oxides: Mining and Screening First Principles Data”,  (Eds. T. Lookman, F.J. Alexander and K. Rajan), Springer Ser. Materials, Vol. 225 (2016). Full text


  112. 2015

  113.  V. Botu, A.B. Mhadeshwar, S.L. Suib and R. Ramprasad, Optimal Dopant Selection for Water Splitting with Cerium Oxides: Mining and Screening First Principles Data in Information Science for Materials Discovery and Design, Volume 225 of Springer Series in Materials Science, Editors Turab Lookman, Francis J. Alexander, Krishna Rajan (Springer, 2015). Full text
  114.  V. Botu, R. Ramprasad Learning scheme to predict atomic forces and accelerate materials simulations, Phys. Rev. B., 92, 094306 (2015). Full text
  115.  L. Chen, T. D. Huan, C. C. Wang, R. Ramprasad Unraveling the luminescence signatures of chemical defects in polyethylene, J. Chem. Phys., 143, 124907 (2015). Full text
  116.  L. Chen, T. D. Huan, Q. Y. Cardona, R. Ramprasad Charge injection barriers at metal/polyethylene interfaces,  J. Mater. Sci., 51, 506 (2015). Full text
  117.  S. Saha, S. Rajasekaran, R. Ramprasad Novel Randomized Feature Selection Algorithms, International Journal of Foundations of Computer Science, 26, 03, 321 (2015). Full text
  118.  R. Ma,   V. Sharma,   A. F. Baldwin, M. Tefferi, I. Offenbach, M. Cakmak, R. Weiss, Y. Cao,   R. Ramprasad, G A. Sotzing Rational design and synthesis of polythioureas as capacitor dielectrics, J. Mater. Chem. A, 3, 14845 (2015). Full text
  119.  V. Sharma, A. McDannald, M. Staruch, R. Ramprasad, M. Jain Dopant-mediated structural and magnetic properties of TbMnO3, Appl. Phys. Lett., 107, 012901 (2015). Full text
  120.  T. D. Huan, A. Mannodi-Kanakkithodi, R. Ramprasad Accelerated materials property predictions and design using motif-based fingerprints, Phys. Rev. B, 92, 014106 (2015). Full text
  121.  S. K. Yadav, V. Sharma, R. Ramprasad Controlling electronic structure through epitaxial strain in ZnSe/ZnTe nano-heterostructures , J. Appl. Phys., 118, 015701 (2015). Full text
  122.  A. F. Baldwin, T. D. Huan, R. Ma, A. M. Kanakkithodi, M. Tefferi, J. E. Marszalek, N. Katz, Y. Cao, R. Ramprasad, GA. Sotzing Rational Design of Organotin Polyesters , Macromolecules, 48, 2422 (2015). Full text
  123.  H. N. Sharma, V. Sharma, A. B. Mhadeshwar, R. Ramprasad Why Pt Survives but Pd Suffers From SOx Poisoning?, J. Phys. Chem. Lett, 6, 1140 (2015). Full text
  124.  V. Sharma, M. K. Mahapatra, P. Singh, R. Ramprasad Cationic surface segregation in doped LaMnO3 ,  J. Mater. Sci., 50, 3051 (2015). Full text
  125.  A. F. Baldwin, R. Ma, A. M. 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, Adv. Mater., 27, 346 (2015). Full text
  126.  V. Botu, R. Ramprasad  Adaptive Machine Learning Framework to Accelerate Ab Initio Molecular Dynamics , International Journal of Quantum Chemistry, 115, 1074 (2015). Full text


  127. 2014

  128.  L. H. Chen, T. D. Huan, H. Ahmed,  Q. Y.  Cardona, R. Ramprasad First-principles study of aluminum-polyethylene interfaces,  IEEE Conference on Electrical Insulation and Dielectric Phenomena (CEIDP), (2014). Full text
  129.  A. F. Baldwin, R. Ma, T. D. Huan, Y. Cao, R. Ramprasad, GA. Sotzing Effect of Incorporating Aromatic and Chiral Groups on the Dielectric Properties of Poly(dimethyltin esters), Macromol. Rapid Commun., 35, 2082 (2014). Full text
  130.  Q. Zhu, V. Sharma, A. R. Oganov, R, Ramprasad Predicting polymeric crystal structures by evolutionary algorithms , J. Chem. Phys. 141, 154102 (2014). Full text
  131.  A. Mannodi-Kanakkithodi, C. C. Wang, R. Ramprasad Compounds based on Group 14 elements: building blocks for advanced insulator dielectrics design , J. Mater. Sci., 50, 801 (2014). Full text
  132.  V. Sharma, C. C. Wang, R. G. Lorenzini, R. Ma, Q. Zhu, D. W. Sinkovits, G. Pilania, A. R. Oganov, S. Kumar, G. A. Sotzing, S. A. Boggs, R. Ramprasad Rational design of all organic polymer dielectrics, Nature Communications. 5, 4845 (2014). Full text
  133.  T. D. Huan, V. Sharma, G. A. Rossetti, R. Ramprasad Pathways towards ferroelectricity in hafnia, Phys. Rev. B. 90, 064111 (2014). Full text
  134.  G. Ramanath, M. Kwan, P. K. Chow, Y. C. Quintero, P. H. Mutin, R. Ramprasad Tuning of noble metal work function with organophosphonate nanolayers, Appl. Phys. Lett. 105, 081601 (2014). Full text
  135.  M. Staruch, V. Sharma, C. dela Cruz, R. Ramprasad, M. Jain Magnetic ordering in TbMn0.5Cr0.5O3 studied by neutron diffraction and first-principles calculations, J. Appl. Phys. 116, 033919 (2014). Full text
  136.  R. Ma, A. F. Baldwin, C. C. Wang, I. Offenbach, M. Cakmak, R. Ramprasad, GA. Sotzing Rationally Designed Polyimides for High-Energy Density Capacitor Applications, ACS Appl. Mater. Interfaces., 6, 10445 (2014). Full text
  137.  Z. Ren, V. Botu, S. B. Wang, Y. T. Meng, W. Q. Song, Y. B. Guo, R, Ramprasad, S. L. S, P. X. Gao Monolithically Integrated Spinel MxCo3-xO4 (M=Co, Ni, Zn) Nanoarray Catalysts: Scalable Synthesis and Cation Manipulation for Tunable Low-Temperature CH4 and CO Oxidation, Angew. Chem. Int. Ed., 53, 1 (2014). Full text
  138.  S. K. Yadav, R. Ramprasad, A. Misra, X.-Y. Liu Core structure and Peierls stress of edge and screw dislocations in TiN: A density functional theory study, Acta Materialia. 74, 268 (2014). Full text
  139.  C. C. Wang, R. Ramprasad, Novel Hybrid Polymer Dielectrics Based on Group 14 Chemical Motifs, Int. J. Hi. Spe. Ele. Syst. 23, 1420002 (2014). Full text
  140.  C. S. Liu, G. Pilania, C. C. Wang, R. Ramprasad, Correction to How Critical Are the van der Waals Interactions in Polymer Crystals?”, J. Phys. Chem. A, 118, 3710 (2014). Full text
  141.  S. K.Yadav, R. Ramprasad, J. Wang, A. Misra, X. Y. Liu, First-principles study of Cu/TiN and Al/TiN interfaces: weak versus strong interfaces, Modelling Simul. Mater. Sci. Eng., 10, 035020 (2014). Full text
  142.  H. N. Sharma, V. Sharma, T.Hamzehlouyan, W. Epling, A. B. Mhadeshwar, R. Ramprasad, SOx Oxidation Kinetics on Pt(111) and Pd(111): First-Principles Computations Meet Microkinetic Modeling, J. Phys. Chem. C, 10, 1021 (2014). Full text
  143.  C. C. Wang, G. Pilanina, S. Boggs, S. Kumar, C. Breneman, R. Ramprasad, Computational strategies for polymer dielectrics design, Polymer, 55, 979 (2014).  Full text
  144. M.Misra, M. Agarwal, D. W. Sinkovits, S. K. Kumar, C. C. Wang, G. Pilania, R. Ramprasad, R. A. Weiss, X.P. Yuan,TC.M. Chung, Enhanced Polymeric Dielectrics through Incorporation of Hydroxyl Groups, Macromolecules, 47, 1122 (2014). Full text
  145.  V. Botu, R. Ramprasad, A. B. Mhadeshwar, Ceria in an oxygen environment: Surface phase equilibria and its descriptors, Surf. Sci., 619, 49 (2014). Full text
  146.  S. K. Yadav, X. -Y. Liu, J. Wang, R. Ramprasad, A. Misra, R. G. Hoagland, First-principles density functional theory study of generalized stacking faults in TiN and MgO, Philos. Mag., 94, 464 (2014). Full text


  147. 2013

  148.  S. Saha, R. Ramprasad, S. Rajasekaran, A novel randomized feature selection algorithm, The 9th International Conference on Data Mining (2013). Full text
  149.  C. R. Bealing, R. Ramprasad, An atomistic description of the high-field degradation of dielectric polyethylene, J. Chem. Phys., 139, 174904 (2013). Full text
  150.  Y. Cardona Quintero, Ganpati Ramanath, R. Ramprasad, Environment-dependent interfacial strength using first principles thermodynamics: The example of the Pt-HfO2 interface, J. Appl. Phys., 114, 163503 (2013). Full text
  151.  G. Pilania, C. C. Wang, X. Jiang, S. Rajasekaran, R. Ramprasad, Accelerating materials property predictions using machine learning, Sci. Rep., 3, 2810 (2013). Full text
  152.  H. Zhu, Ganpati Ramanath, R. Ramprasad, Interface engineering through atomic dopants in HfO2-based gate stacks, J. Appl. Phys. 114, 114310(2013). Full text
  153.  L. Autry, R. Ramprasad, The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study, J. Mater. Sci. 48, 6542(2013). Full text
  154.  Philippe K. Chow, Y. Cardona Quintero, Peter O’Brien, P. Hubert Mutin, Michael Lane, R. Ramprasad, and Ganpati Ramanath, Gold-titania interface toughening and thermal conductance enhancement using an organophosphonate nanolayer, Appl. Phys. Lett. 102, 201605 (2013). Full text
  155.  R. G. Lorenzini, W.M. Kline, C.C. Wang, R. Ramprasad, G.A. Sotzing, The rational design of polyurea & polyurethane dielectric materials, Polymer 54, 3529 (2013). Full text
  156.  V. Sharma, G. Pilania, G. A. Rossetti, Jr., K. Slenes, and R. Ramprasad, Comprehensive examination of dopants and defects in BaTiO3 from first principles, Phys. Rev. B 87, 134109 (2013). Full text
  157.  A. F. Baldwin, R. Ma, C. C. Wang, R. Ramprasad, G. A. Sotzing, Structure-property relationship of polyimides based on pyromellitic dianhydride and short-chain aliphatic diamines for dielectric material applications, J. Appl. Polym. Sci. 130, 1276 (2013). Full text
  158.  C. C. Wang, G. Pilania, R. Ramprasad, M. Agarwal, M. Misra, S. Kumar, X. Yuan and T. C. Mike Chung, Dielectric permittivity enhancement in hydroxyl functionalized polyolefins via cooperative interactions with water, Appl. Phys. Lett. 102, 152901 (2013).    Full text
  159. G. Pilania, C. C. Wang, K. Wu, N. Sukumar, C. Breneman, G. Sotzing and R. Ramprasad, New Group 4 chemical motifs for polymeric dielectrics with high energy density, J. Chem. Inf. Model, 53, 879 (2013). Full text
  160.  Y. Sun, C. Bealing, S. A. Boggs and R. Ramprasad, 50+ Years of Intrinsic Breakdown, IEEE Electrical Insulation Magazine, 29, 8 (2013). Full text
  161.  G. Pilania, K. Slenes, and R. Ramprasad, First principles study of the interface between silicone and undoped/doped BaTiO3, J. Appl. Phys., 113, 064316 (2013). Full text
  162. Y. Cardona Quintero, H. Zhu, R. Ramprasad, Adsorption of CH3S and CF3S on Pt(111) surface: a density functional theory study, J. Mater. Sci., 48, 2277 (2013). Full text
  163.  C. C. Wang, G. Pilania, and R. Ramprasad, Dielectric properties of carbon-, silicon-, and germanium-based polymers: A first-principles study, Phys. Rev. B, 87, 035103 (2013). Full text


  164. 2012

  165.  R. J. Mehta, Y. L. Zhang, H. Zhu, D. S. Parker, M. Belley, D. J. Singh, R. Ramprasad, T. Borca-Tasciuc, and G. Ramanath, Seebeck and Figure of Merit Enhancement in Nanostructured Antimony Telluride by Antisite Defect Suppression through Sulfur Doping, Nano Lett. 12, 4523 (2012). Full text
  166.  G. Pilania, P.-X. Gao, and R. Ramprasad, Establishing the LaMnO3 surface phase diagram in an oxygen environment: An ab initio kinetic Monte Carlo simulation study, J. Phys. Chem. C 116, 26349 (2012). Full text
  167.  Y. Sun, S. A. Boggs, R. Ramprasad, The intrinsic electrical breakdown strength of insulators from first principles, Appl. Phys. Lett., 101, 132906 (2012). Full text
  168.  C. S. Liu, G. Pilania, C. C. Wang, R. Ramprasad, How Critical Are the van der Waals Interactions in Polymer Crystals?, J. Phys. Chem., A 116, 9347 (2012). Full text
  169.  S. K. Yadav, J. Wang, R. Ramprasad, A. Misra, and X.-Y. Liu, Structural rotation of Al under uniaxial compression: A first-principles prediction, J. Appl. Phys., 112, 043513 (2012). Full text
  170.  R. Ramprasad, V. Kumar, L. R. C. Fonseca and B. R. Tuttle, Recent advances in first principles computations in materials research, J. Mater. Sci., 47, 7313 (2012). Full text
  171.  S. K. Yadav, and R. Ramprasad, Strain-assisted bandgap modulation in Zn based II-VI semiconductors, Appl. Phys. Lett., 100, 241903 (2012). Full text
  172.  BOOK CHAPTER: G. Pilania, H. Zhu and R. Ramprasad, Applications of modern density functional theory to surfaces and interfaces, in A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences (Ed. N. Sukumar), Wiley (2012). Full text
  173.  H. Zhu, C. Tang, L. R. C. Fonseca, and R. Ramprasad, Recent progress in ab initio simulations of hafnia-based gate stacks, J. Mater. Sci., 47, 7399 (2012). Full text
  174.  S. K. Yadav, R. Ramprasad, A. Misra,, and X.-Y. Liu, First-prnciples study of shear behavior of Al, TiN, and coherent Al/TiN interfaces, J. Appl. Phys., 111, 083505 (2012). Full text
  175.  G. Pilania and R. Ramprasad, Dielectric permittivity of ultrathin PbTiO3 nanowires from first principles, J. Mater. Sci., 47, 7580 (2012). Full text
  176.  M. Ribeiro, Jr., L. R. C. Fonseca, T. Sadowski, and R. Ramprasad, Ab initio calculation of the CdSe/CdTe heterojunction band offset using the local-density approximation-1/2 technique with spin-orbit corrections, J Appl. Phys. 111, 073708 (2012). Full text
  177.  R. Ramprasad, H. Zhu, P. Rinke, and M. Scheffler, New perspective on formation energies and energy levels of point defects in non-metals, Phys Rev. Lett. 108, 066404 (2012). Full text


  178. 2011

  179.  D. Vijayashankar, H. Zhu, S. Garg, R. Teki, R. Ramprasad, M. W. Lane, and G. Ramanath, Atomistic mechanisms of moisture-induced fracture at copper-silica interfaces, Appl. Phys. Lett., 99, 133103(2011). Full text
  180.  H. Zhu and R. Ramprasad, The stability and work function of TaCxN1-x alloy surfaces, J. Appl. Phys., 109, 083719 (2011). Full text
  181.  P. Shimpi, S. K. Yadav, R. Ramprasad, and P.-X. Gao, Conversion of [000 Textured ZnO Nanofilm into [01 Directed Nanowires Driven by CO Adsorption: In Situ Carbothermal Synthesis and Complementary First Principles Thermodynamics Simulations, J. Phys. Chem. C, 115, 7372 (2011). Full text
  182.  Y. Zhong, H. Zhu, L. L. Shaw and R. Ramprasad, The equilibrium morphology of WC particles – A combined ab initio and experimental study, Acta Mater., 59, 3748 (2011). Full text
  183.  H. Zhu and R. Ramprasad, Effective work function of metals interfaced with dielectrics: A first-principles study of the Pt-HfO2 interface, Phys. Rev. B, 83, 081416(R) (2011). Full text
  184.  C. C. Wang and R. Ramprasad, Dielectric Properties of organosilicons from first principles, J. Mater. Sci., 46, 90 (2011). Full text


  185. 2010

  186.  H. Zhu, C. Tang and R. Ramprasad, Phase equilibria at Si-HfO2 and Pt-HfO2 interfaces from first principles thermodynamics, Phys. Rev. B, 82, 235413 (2010). Full text
  187.  Y. Zhong, H. Zhu, L. L. Shaw, and R. Ramprasad, Ab Initio Computational Studies of Mg Vacancy Diffusion in Doped MgB2 Aimed at Hydriding Kinetics Enhancement of the LiBH4 + MgH2 System,J. Phys. Chem. C, 114, 21801 (2010). Full text
  188.  G. Pilania and R. Ramprasad, Complex Polarization Ordering in PbTiO3 Nanowires: A First Principles Computational Study, Phys. Rev. B, 82, 155442 (2010). Full text
  189.  G. Pilania and R. Ramprasad, Adsorption of atomic oxygen on cubic PbTiO3 and LaMnO3 (001) surfaces: A density functional theory study, Surf. Sci., 604, 1889 (2010). Full text
  190.  A. A. Huzayyin, S. A. Boggs, R. Ramprasad, Density functional analysis of chemical impurities in dielectric polyethylene, IEEE Trans. Dielectrics and Electrical Insulation, 17, 926 (2010). Full text
  191.  A. A. Huzayyin, S. A. Boggs, R. Ramprasad, Quantum mechanical studies of carbonyl impurities in dielectric polyethylene, IEEE Trans. Dielectrics and Electrical Insulation, 17, 920 (2010). Full text
  192.  T. Sadowski and R. Ramprasad, First Principles Computational Study of Wurtzite CdTe Nanowires, J. Mater. Sci., 45, 5463 (2010). Full text
  193.  L. Dong, S. K. Yadav, R. Ramprasad, and S. P. Alpay, Band gap tuning in GaN through equibiaxial in-plane strains, Appl. Phys. Lett., 96, 202106 (2010). Full text
  194.  S. K. Yadav, T. Sadowski and R. Ramprasad, Density functional theory study of ZnX (X=O, S, Se, Te) under uniaxial strain, Phys. Rev. B, 81, 144120 (2010). Full text
  195.  C. Tang, and R. Ramprasad, Point defect chemistry in amorphous HfO2: Density functional theory calculations, Phys. Rev. B, 81, 161201(R) (2010). Full text
  196.  T. Sadowski, and R. Ramprasad, Ab Initio Thermodynamic Model to Assess Stability of Heterostructure Nanocrystals, Appl. Phys. Lett., 96, 101906 (2010). Full text
  197.  J. D. Doll, G. Pilania, R. Ramprasad and F. Papadimitrakopoulos, Oxygen-Assisted Unidirectional Growth of CdSe Nanorods Using a Low-Temperature Redox Process, Nano Lett., 10 (2), 680 (2010). Full text
  198.  T. Sadowski, and R. Ramprasad, Core/Shell CdSe/CdTe Heterostructure Nanowires Under Axial Strain, J. Phys. Chem. C, 114, 1173 (2010). Full text
  199.  M. E. Stournara and R. Ramprasad, A first principles investigatioin of isotactic polypropylene, J. Mater. Sci. 45, 443 (2010). Full text
  200.  BOOK CHAPTER: R. Ramprasad, N. Shi and C. Tang, Modeling the physics and chemistry of interfaces in nanodielectrics”, in Dielectric Polymer Nanocomposites (Ed. J. K. Nelson), Springer (2010). Full text


  201. 2007-2009

  202.  A. Huzayyin, S. Boogs, and R. Ramprasad, Computational Quantum Mechanics-Based Study of Conduction in Iodine Doped Polyethylene , Annual Report Conference on ELectrical Insulation and Dielectric Phenomena, 138 (2009). Full text
  203.  H. Zhu, M. Aindow and R. Ramprasad, Stability and work function of TiCxN1−x alloy surfaces: Density functional theory calculations, Phys. Rev. B, 80, 201406(R) (2009). Full text
  204. G. Pilania, S. P. Alpay and R. Ramprasad, Ab initio study of ferroelectricity in BaTiO3 nanowires, Phys. Rev. B, 80, 014113 (2009). Full text
  205.  G. Pilania, D. Q. Tan, Y. Cao, V. S. Venkataramani, Q. Chen and R. Ramprasad, Ab initio study of antiferroelectric PbZrO3 (001) surfaces, J. Mater. Sci., 44, 5249 (2009). Full text
  206.  G. Pilania, T. Sadowski and R. Ramprasad, Oxygen adsorption on CdSe Surfaces: A case study of asymmetric anisotropic growth through Ab initio computations, J. Phys. Chem. C, 113(5), 1863 (2009). Full text
  207.  K. Zhou, S. A. Boggs, R. Ramprasad, M. Aindow, C. Erkey and S. P. Alpay, Dielectric response and tunability of a dielectric-paraeletric composite, Appl. Phys. Lett., 93, 102908 (2008). Full text
  208.  C. Tang and R. Ramprasad, Oxygen defect accumulation at Si:HfO2 interfaces, Appl. Phys. Lett., 92, 182908 (2008). Full text
  209.  C. Tang and R. Ramprasad, A study of Hf vacancies at Si:HfO2 heterojunctions, Appl. Phys. Lett., 92, 152911 (2008). Full text
  210.  N. Shi and R. Ramprasad, Local properties at interfaces in nanodielectrics: An ab initio computational study, IEEE Trans. Dielectrics and Electrical Insulation, 15, 170 (2008). Full text
  211.  N. Shi and R. Ramprasad, Local dielectric permittivity of HfO2 based slabs and stacks: A first principles study, Appl. Phys. Lett., 91, 242906 (2007). Full text
  212.  S. Agarwal, M. S. Raghuveer, R. Ramprasad, and G. Ramanath, Multishell carrier transport in multiwalled carbon nanotube thin films, IEEE Transactions on Nanotechnology, 6, 722 (2007). Full text
  213.  J. Ho, R. Ramprasad, and S. Boggs, Effect of UV treatment on the dielectric strength of BOPP films, IEEE Transactions on Dielectrics and Electrical Insulation, 14, 1295 (2007). Full text
  214.  T. Sadowski and R. Ramprasad, Stability and electronic structure of CdSe nanorods from first principles, Phys. Rev. B, 76, 235310 (2007). Full text
  215.  C. Tang, B. R. Tuttle and R. Ramprasad, Diffusion of O vacancies near Si:HfO2 interfaces: an ab initio investigation, Phys. Rev. B, 76, 073306 (2007). Full text
  216.  C. Tang and R. Ramprasad, Oxygen pressure dependence of HfO2 stoichiometry: An ab initio investigation, Appl. Phys. Lett., 91, 022904 (2007). Full text
  217.  B. R. Tuttle, C. Tang and R. Ramprasad, First-principles study of the valence band offset between silicon and hafnia, Phys. Rev. B, 75, 235324 (2007). Full text
  218.  C. Tang and R. Ramprasad, Ab initio study of O interstitial diffusion near Si:HfO2 interfaces, Phys. Rev. B 75, 241302(R) (2007). Full text
  219.  N. Shi and R. Ramprasad, The intrinsic dielectric properties of phthalocyanine crystals: An ab initio investigation, Phys. Rev. B, 75, 155429 (2007). Full text
  220.  N. Shi and R. Ramprasad, Dielectric propertis of nanoscale multi-component system: A first principles computational study, J. Computer-Aided Materials Design, 14, 133 (2007). Full text
  221.  M. Yu, G. Fernando, R. Li, F. Papadimitrakopoulos, N. Shi and R. Ramprasad, Discrete size series of CdSe quantum dots: A combined computational and experimental investigation, J. Computer-Aided Materials Design, 14, 167 (2007). Full text


  222. 2004-2006

  223.  M. Yu, G. Fernando, R. Li, F. Papadimitrakopoulos, N. Shi and R. Ramprasad, First principles study of CdSe quantum dots: Stability, surface unsaturations, and experimental validation, Appl. Phys. Lett., 88, 231910 (2006). Full text
  224.  N. Shi and R. Ramprasad, Dielectric properties of Cu-phthalocyanine systems from first principles, Appl. Phys. Lett., 89, 102904 (2006). Full text
  225.  R. Ramprasad and C. Tang, Circuit elements at optical frequencies from first principles: A synthesis of electronic structure and circuit theories, J. Appl. Phys., 100, 034305 (2006). Full text
  226.  N. Shi and R. Ramprasad,Atomic-scale dielectric permittivity profiles in slabs and multilayers, Phys. Rev. B., 74, 045318 (2006). Full text
  227.  R. Ramprasad and N. Shi, Polarizability of phthalocyanine based molecular systems: A first-principles electronic structure study, Appl. Phys. Lett., 88, 222903 (2006). Full text
  228.  N. Shi and R. Ramprasad, Dielectric properties of ultrathin SiO2 slabs, Appl. Phys. Lett., 87, 262102 (2005). Full text
  229.  R. Ramprasad and N. Shi, Scalability of phononic crystal heterostructures, Appl. Phys. Lett., 87, 111101 (2005). Full text
  230.  R. Ramprasad and N. Shi, Dielectric properties of nanoscale HfO2 slabs, Phys. Rev. B., 72, 052107 (2005). Full text
  231.  R. Ramprasad , P. Zurcher, M. Petras, M. Miller and P. Renaud, Magnetic properties of metallic ferromagnetic nanoparticle composites, J. Appl. Phys., 96, 519 (2004). Full text
  232.  R. Ramprasad, First principles study of migration of oxygen vacancies in Ta2O5, J. Appl. Phys., 95, 954 (2004). Full text


  233. 2000-2003

  234.  R. Ramprasad, Phenomenological theory to model leakage currents in metal-insulator-metal capacitor systems, Physica Status Solidi, 239, 59 (2003). Full text
  235.  R. Ramprasad, First principles study of oxygen vacancy induced defect levels in bulk Ta2O5, J. Appl. Phys., 94, 5609 (2003). Full text
  236.  R. Ramprasad, M. Sadd, D. Roberts, T. Remmel, M. Raymond, E. Luckowski, S. Kalpat, C. Barron, and M. Miler, Oxygen vacancy defects in bulk tantalum pentoxide: a density functional study, Microelectronics Eng., 69, 190 (2003). Full text
  237.  R. Ramprasad, First principles energy and stress fields in defected materials, J. Phys.: Condes. Matter, 14, 5497 (2002). Full text
  238.  R. Ramprasad, P. Zurcher,M. Petras, M. Miller and P. Renaud, Fundamental limits of soft magnetic particle composites for high frequency applications, Phys. Stat. Sol.(b), 233, 31 (2002). Full text
  239.  Paul von Allmen, R. Ramprasad and L. R. C. Fonseca, Calculating the field emission current from a carbon nanotube, Phys. Stat. Sol.(b), 226, 107 (2001). Full text
  240.  Victor Mama, L. R. C. Fonseca, A. Pavani Filho, O. R. Monteiro, R. Ramprasad and P. von Allmen, Porous field emission devices based on polyimide membranes using diode and triode configurations, J. of Vac. Sci. Technol. B, 19, 537 (2001).  Full text
  241.  R. Ramprasad, L. R. C. Fonseca and Paul von Allmen, Calculation of the field emission current from a jellium surface using the Bardeen transfer hamiltonian method, Phys. Rev. B., 62, 5216 (2000). Full text
  242.  L. R. C. Fonseca, Paul von Allmen and R. Ramprasad, Numerical simulation of the tunneling current and balistic electron effects in field emission devices, J. Appl. Phys., 87, 2533 (2000). Full text


  243. 1993-1999

  244.  R. Ramprasad, Paul von Allmen and L. R. C. Fonseca, Contributions to the work function: a density functional study of adsorbates at graphene ribbon edges, Phys. Rev. B, 60, 6023 (1999). Full text
  245.  D. Liao, K. M. Glassford, R. Ramprasad and J. B. Adams, DFT-LDA study of NO adsorption on Rh(110) surfaces, Surf. Sci., 415, 11 (1998). Full text
  246.  W. F. Schneider, K. C. Hass, R. Ramprasad and J.B. Adams, Density functional Theory study of transformations of nitrogen oxides catalyzed by Cu-exchanged zeolites, J. Phys. Chem. B., 102(19), 3692 (1998). Full text
  247.  R. Ramprasad, K. C. Hass, W. F. Schneider, J.B. Adams, Cu-dinitrosyl species in zeolites: a density functional molecular cluster study, J. Phys. Chem. B., 101, 6903 (1997). Full text
  248.  W. F. Schneider, K. C. Hass, R. Ramprasad, J.B. Adams, First -principles analysis of elementary steps in the catalytic decomposition of NO by Cu-exchanged zeolites, J. Phys. Chem. B, 101, 4353 (1997). Full text
  249.  R. Ramprasad, W. F. Schneider, K. C. Hass and J.B. Adams, A theoretical study of CO and NO vibrational frquencies in Cu-water clusters and implications for Cu-exchanged zeolites, J. Phys. Chem. B, 101, 1940 (1997). Full text
  250.  R. Ramprasad, K. M. Glassford, J. B. Adams and R. I. Masel, CO on Pd(110): Determination of the optimal adsorption site, Surf. Sci., 360, 31 (1996). Full text
  251.  W. F. Schneider, K. C. Hass, R. Ramprasad and J.B. Adams, Cluster models of Cu binding and CO and NO adsorption in Cu-exchanged zeolites, J. Phys. Chem. B, 100, 6032 (1996). Full text
  252.  J.B. Adams, A. Rockett, J. Kieffer, W. Xu, M.Nomura, K. A. Kilian, D. F. Richards and R. Ramprasad, Atomic-level computer simulation, J. Nucl. Mater., 216, 265 (1994). Full text
  253.  R. Ramprasad and R. G. Hoagland, Thermodynamic properties of small zinc clusters based on atomistic simulations, Modeling Simul. Mater. Sci. Eng. , 1, 189 (1993). Full text

Patents

  1.  R. Ramprasad, M. Petras, and C. T. Tsai, “Applications of high impedance surfaces” [US 7136028; issued in Nov. 14, 2006]
  2.  R. Ramprasad, M. Petras, and C. T. Tsai “Frequency selective high impedance surface” [US 7136029; issued in Nov. 14, 2006]
  3.  P. Renaud and R. Ramprasad, “Layered magnetic material design for high frequency inductor applications” [EP 1536433; issued in June 1, 2005]
  4.  R. Ramprasad and M. Petras, “Electromagnetic bandgap microwave filters” [US 6943650 B2; issued in Sep. 13, 2005]

Presentations

  1. Harikrishna Sahu, Huan Tran, Kuan-Hsuan Shen, Joseph H. Montoya, and Rampi Ramprasad, PSP: A toolkit for efficient generation of 3D atomic-level polymer models, ACS Fall Meeting 2021, August 23, 2021. (Poster presentation)
  2. Harikrishna Sahu, Huan Tran, Kuan-Hsuan Shen, Joseph H. Montoya, and Rampi Ramprasad, PSP: A toolkit for efficient generation of 3D atomic-level polymer models, ACS Fall Meeting 2021, August 22, 2021. (Oral presentation)
  3. Shivank S. Shukla, Christopher Kuenneth, and Rampi Ramprasad, Polymer Informatics Beyond Homopolymers: The Examples of Copolymers & Blends, ACS Fall Meeting 2021, August 24, 2021. (Poster presentation)
  4. Yifan Liu, Emily K. McGuinness, Benjamin C. Jean, Yi Ren, Beatriz G. del Rio, Ryan P. Lively, Mark D. Losego, Rampi Ramprasad, Infiltration of Polymer of Intrinsic Microporosity 1 (PIM-1) with Trimethylaluminum (TMA) and Water:A combined computational and experimental study, ACS Fall Meeting 2021, Aug 22-26, 2021. (Oral presentation).
  5. Rishi Gurnani, Deepak Kamal, Huan Tran, Rampi Ramprasad, polyG2G: A Novel Machine Learning Algorithm Applied to the Generative Design of Polymer Dielectrics, ACS Fall Meeting 2021, Aug 22-26, 2021. (Oral presentation).
  6. Lihua Chen, Joe Kern, Jordan Lightstone, Rampi Ramprasad, Data-assisted polymer retrosynthesis planning, ACS Fall Meeting 2021, Aug 22-26, 2021. (Oral presentation)
  7. Christopher Kuenneth, and Rampi Ramprasad, Copolymer informatics with multi-task deep neural networks, ACS Fall Meeting 2021, August 22, 2021. (Oral presentation)
  8. Christopher Kuenneth, and Rampi Ramprasad, Copolymer informatics with multi-task deep neural networks, ACS Fall Meeting 2021, August 23, 2021. (Sci-Mix poster presentation)
  9. Lihua Chen, Joe Kern, Jordan Lightstone, Rampi Ramprasad, Machine-guided template-based polymer retrosynthesis planning, APS March Meeting 2021, March 1, 2021. (Oral presentation)
  10. Huan Tran, Polymer Informatics: Current Status & Critical Next Steps, International Symposium on Materials Informatics, Japan Advanced Institute of Science and Technology, February 26, 2021. (Oral presentation)
  11. Christopher Kuenneth, Lihua Chen, Huan Tran, Chiho Kim, Arunkumar Rajan, Rampi Ramprasad, Polymer Property Prediction and Design Through Multi-Task Learning, MRS Virtual Spring/Fall Meeting & Exhibit, November 27-December 4, 2020. (Oral presentation)
  12. Deepak Kamal, Yifei Wang, Huan Tran, Lihua Chen, Rishi Gurnani, Zongze Li, Chao Wu, Yang Cao, Rampi Ramprasad, Designing Polymers Resistant to Electric Field Extremes with Materials Modeling and Machine Learning, Symposium: F.EN01: Emerging Dielectric Materials—Applications in Energy Transmission, MRS Virtual Spring/Fall Meeting & Exhibit, November 27-December 4, 2020. (Oral presentation)
  13. Beatriz Gonzalez del Rio, Christopher Kuenneth, Huan Tran, and Rampi Ramprasad, Machine learning as a solution to the electronic structure problem, MRS Virtual Spring/Fall Meeting & Exhibit, November 27-December 4, 2020. (Oral presentation)
  14. Lihua Chen, Rohit Batra, Chiho Kim, Tran Huan, Rampi Ramprasad, Frequency-dependent Dielectric Constant Prediction of Polymeric Dielectrics with Machine Learning, MRS Virtual Spring/Fall Meeting & Exhibit, November 27-December 4, 2020. (Oral presentation)
  15. Huan Tran, Lihua Chen, Ghanshyam Pilania, Rohit Batra, Chiho Kim, Rampi Ramprasad; Polymer Informatics: Current Status & Critical Next Steps, 2020 AIChE Annual Meeting, November 16, 2020. (Oral presentation)
  16. Huan Tran, Beatriz Gonzalez Del Rio, Harikrishna Sahu, Deepak Kamal, Chiho Kim, Rampi Ramprasad, An autonomous computational workflow for polymer discoveries & data generation, 2020 AIChE Annual Meeting), November 18, 2020. (Oral presentation)
  17. Lihua Chen, Rampi Ramprasad, Polymer Informatics: Current status and Critical next steps, MS&T 2020, Nov.02 – Nov. 06 (Oral presentation).
  18. Shruti Venkatram, Lihua Chen, Rampi Ramprasad, Predicting Polymer Crystallinity Using Multi-fidelity Information Fusion with Machine Learning, Computational Discovery and Design of Emerging Materials — Session VI, TMS 2020, San Diego, California, February 27, 2020 (Oral presentation)
  19. Lihua Chen, Rohit Batra, Chiho Kim, Tran Huan, Rampi Ramprasad, Frequency-dependent Dielectric Constant Prediction of Polymeric Dielectrics with Machine Learning, TMS 2020 Annual Meeting & Exhibition, San Diego, California, February 23-27, 2020 (Oral presentation)
  20. Deepak Kamal,Lihua Chen,Rohit Batra,Yifei Wang,Zongze Li,Yang Cao,Rampi Ramprasad, “Estimating Carrier Injection Barriers at Metal-Polymer Interfaces Using Multi-Fidelity Information-Fusion Method”, (Symposium: MT03: Automated and Data-Driven Approaches to Materials Development—Bridging the Gap Between Theory and Industry), Materials Research Society Fall Meeting, Boston, Massachusetts, December 5, 2019. (Oral presentation)
  21. Pranav Shetty, Rampi Ramprasad, “A Semi-Automatic Pipeline for Efficient and Sustained Polymer Data Capture”, (Poster Session: MT02: Closing the Loop—Using Machine Learning in High-Throughput Discovery of New Materials), Materials Research Society Fall Meeting, Boston, Massachusetts, December 4, 2019. (Poster presentation)
  22. James Chapman, Rohit Batra, Huan Tran, Chiho Kim, Anand Chandrasekaran, Deepak Kamal, Christopher Kuenneth, Rampi Ramprasad, ” AGNI—A Machine Learning Platform for the Rapid Prediction of Atomistic Properties”, (Symposium: MT01: Advanced Atomistic Algorithms In Materials Science), Materials Research Society Fall Meeting, Boston, Massachusetts, December 3, 2019. (Oral presentation)
  23. G Zhu, A Chandrasekaran, C Kim, J Everett, R Ramprasad, R Lively,” Polymer Genome: An Open Tool for the Polymer Membrane Community”, 2019 AIChE Annual Meeting,Hyatt Regency, Orlando, Florida, November 12, 2019. (Oral presentation)
  24. M. Tefferi, L. Chen, S. Nasreen, H. Uehara,R. Ramprasad, Y. Cao, Tailoring Polymeric Insulation Materials for DC Cable Dielectrics,IEEE Conference on Electrical Insulation and Dielectric Phenomena (CEIDP),Richland, Washington, October 20,2019. (Oral presentation)
  25. L. Chen, S. Venkatram, R. Ramprasad, “Electrochemical Stability Window of Polymeric Electrolytes”, 236th ECS meeting, Atlanta,Georgia, October 15,2019. (Oral presentation)
  26. Shruti Venkatram, Rohit Batra, Lihua Chen, Chiho Kim, Madeline Shelton and Rampi Ramprasad. ” Predicting Polymer Crystallinity using Multi-fidelity Information Fusion with Machine Learning.” (Session A07: Solid-Electrolyte Modeling), ECS October Meeting, Atlanta, Georgia, October 15, 2019. (Oral presentation)
  27. Madeline Shelton, Shruti Venkatram, and Rampi Ramprasad. “Predicting Polymer Flammability Using Machine Learning Methods.” (Session A07: Solid-Electrolyte Modeling 2), ECS October Meeting, Atlanta, Georgia, October 15, 2019. (Oral presentaion)
  28. Huan Tran,”Computational materials science: from physics- to data-driven approaches”, Department of Physics and Materials Science, University of Memphis, Memphis, Tennesse, October 11, 2019. (Oral presentation)
  29. Chiho Kim, Rampi Ramprasad, “Polymer Informatics: Past, Present, and Future”, A summer school of the BiGmax Network, Barcelona, September 12, 2019. (Oral presentation)
  30. Huan Tran and Rampi Ramprasad, “Polymer Genome: An Informatics Platform for Rational Polymer Design”, TechConnect World, Boston, MA, June 18, 2019. ( Invited talk)
  31. L. Chen, Machine Learning Models for the Lattice Thermal Conductivity Prediction of Inorganic Materials, Machine Learning in Science and Engineering (MLSE), Georgia Institute of Technology, June 11, 2019.(Poster presentation)
  32. L. Chen, R. Ramprasad, “Polymer Genome: An Informatics Platform for Rational Polymer Dielectrics Design and Beyond”, Foundational and applied data science for molecular and materials science and engineering at Lehigh University, May, 2019. (Oral presentation)
  33. Huan Tran and Rampi Ramprasad, “Polymer Genome: An Informatics Platform for Rational Polymer Dielectrics Design and Beyond”, The Minerals, Metals & Materials Society (TMS)-2019, San Antonia, Texas, March 13, 2019. (invited talk)
  34. Huan Tran, Rohit Batra, James Chapman, Chiho Kim, Anand Chandrashekaran, and Rampi Ramprasad, “Active-learning strategy for the development of application-specific machine-learning force fields”, APS March Meeting, Boston, MA, March 06, 2019 (Oral presentation)
  35. Anurag Jha, Anand Chandrashekaran, Chiho Kim, Ramamurthy Ramprasad, “Impact of Dataset Uncertainties on Machine Learning Model predictions: The Example of Polymer Glass Transition Temperatures”, (Oral, Session B55: Big Data in Polymer and Soft Matter Physics), APS March Meeting, Boston, Massachusetts, March 4, 2019
  36. Deepak Kamal, Anand Chandrasekaran, Rohit Batra, Lihua Chen, Chiho Kim, Rampi Ramprasad, “Solving the electronic structure problem using machine learning”,(Oral, Session B55: Big Data in Polymer and Soft Matter Physics), APS March Meeting, Boston, Massachusetts, March 4, 2019
  37. Shruti Venkatram, Chiho Kim, Anand Chandrasekaran, Rampi Ramparasad, “Prediction of suitable solvents and non-solvents for polymers using machine learning techniques”, (Oral, Session B55: Big Data in Polymer and Soft Matter Physics), APS March Meeting, Boston, Massachusetts, March 4, 2019
  38. Lihua Chen, Rohit Batra, Raghavan Ranganathan, Gregory Sotzing, Yang Cao, and Rampi Ramprasad, “Electronic Structure of Polymer Dielectrics: The Role of Chemical and Morphological Complexity”, (Oral, Session F55: Advancing Polymer and Biopolymer Physics though Simulation and Theory II: Functional Polymers and Gels), APS March Meeting, Boston, Massachusetts, March 5, 2019
  39. James Chapman, Rohit Batra, Blas Pedro Uberuaga, Ghanshyam Pilania, Ramamurthy Ramprasad, “A Comprehensive Computational Study of Adatom Diffusion on the Aluminum (1 0 0) Surface”(Oral, Session F45: Surface Physics), APS March Meeting, Boston, Massachusetts, March 5, 2019
  40. Rohit Batra, Ghanshyam Pilania, Blas P. Uberuaga, Rampi Ramprasad, “Multi-fidelity information fusion with machine learning: A case study of dopant formation energies in hafnia”, (Oral, Session E22: Computational Materials Design and Discovery — Machine Learning), APS March Meeting, Boston, Massachusetts, March 5, 2019
  41. Huan Tran, Rohit Batra, James Chapman, Chiho Kim, Anand Chandrashekaran, Ramamurthy Ramprasad, “Accumulative-learning strategy for the development of application-specific machine-learning force fields”, (Oral, Session P21: Emerging Trends in Molecular Dynamics Simulations and Data Analytics III), APS March Meeting, Boston, Massachusetts, March 6, 2019
  42.  C. Kim, H. Tran, S. Krishnan, R. Ramprasad, High-Throughput Generation and Analysis of Hybrid Organic-Inorganic Perovskites , (Poster, Session ES01: Uncertainty Quantification in Multiscale Materials Simulations), Materials Research Society, Boston, Massachusetts, Nov. 28, 2017
  43.  J. Chapman, R. Batra, R. Ramprasad, Uncertainty Quantification for Adaptive Improvement of Machine Learning Force Fields , (Oral, Session TC05: Uncertainty Quantification in Multiscale Materials Simulations), Materials Research Society, Boston, Massachusetts, Nov. 28, 2017
  44.  R. Batra, H. Tran, J. Chapman, S. Krishnan, L. Chen and R. Ramprasad, A Universal Strategy for the Creation of Machine Learning Based Atomistic Force Fields, (Oral, Session TC4: Advanced Atomistic Algorithms in Materials Science), Materials Research Society, Boston, Massachusetts, Nov. 30, 2017
  45. L. Chen, H. Tran, R. Ramprasad, Electronic Structure of Polyethylene—Role of Chemical, Morphological and Interfacial Complexity, (Poster, Session TC7: Design, Control and Advanced Characterization of Functional Defects in Materials), Materials Research Society, Boston, Massachusetts, Nov. 29, 2017
  46. R. Batra, H. D. Tran, J. L. Jones, G. Rossetti, R. Ramprasad Dopants Promoting Ferroelectricity in Hafnia: Insights From A Comprehensive Chemical Space Exploration, 18th US-Japan Seminar on Dielectric and Piezoelectric Ceramics, USA, Nov. 7th, 2017.
  47. A. Chandrasekaran, C. Kim, H. Tran, R. Ramprasad, Machine learning strategies for polymer property prediction, Oral, Session: Recent Advances in Computer-aided Materials Design, Materials Science & Technology, Pittsburgh, Oct. 12, 2017
  48. R. Batra, H. D. Tran, J. L. Jones, G. Rossetti, R. Ramprasad Factors favoring ferroelectricity in hafnia: a first principles computational study, Novel High k Application Workshop, Germany, Mar. 10th, 2017.
  49.  R. Batra, H. D. Tran, J. L. Jones, G. Rossetti, R. Ramprasad, Factors favoring ferroelectricity in hafnia: a first principles computational study, (Oral,   Session EM10: Emerging Materials and Technologies for Nonvolatile Memories), Nov. 30th, 2016.
  50.  C. Kim, G. Pilania, R. Ramprasad, Machine Learning Assisted Selection of Dielectrics Tolerant to Extreme Electric Fields, (Poster, Session TC2: Design, Discovery and Understanding of Materials Guided by Theory, Computation and Data Mining), Materials Research Society, Boston, Massachusetts, Nov. 30th, 2016
  51.  H. Tran, C. Kim, S. Krishnan,  G. Pilania, R. Ramprasad, High-Throughput Generation and Analysis of a Large Dataset of Organic/Inorganic Hybrid Perovskites, (Poster, Session ES3: Perovskite Solar Cell Research from Material Properties to Photovoltaic Function), Materials Research Society, Boston, Massachusetts, Nov. 29th, 2016
  52.  A. Mannodi-Kanakkithodi, H. Tran, R. Ramprasad, Rational Design of Polymer Dielectrics via First Principles Computations and Machine Learning, (Oral, Session TC1: In-Silico Materials Design), Materials Research Society, Boston, Massachusetts, Nov. 30, 2016
  53.  J. Chapman, R. Batra, V. Botu, H. Tran, S. Krishnan, L. Chen, R. Ramprasad, A Machine Learning Force Field For Materials Simulations, (Oral, Session TC2: Design, Discovery and Understanding of Materials Guided by Theory, Computation and Data Mining), Materials Research Society, Boston, Massachusetts, Nov. 30th, 2016
  54.  C. Kim, G. Pilania , R. Ramprasad, From organized high throughput data to phenomenological theory: The example of dielectric breakdown, (Oral, Session K22: Predicting and Classifying Materials via High-Throughput Databases and Machine Learning II), APS March meeting, Baltimore, MD, Mar. 16th, 2016
  55.  A. Mannodi-Kanakkithodi, Rational Co-Design of Polymer Dielectrics for Energy Storage, (Oral, Session H23: Computational Materials Discovery and Design – Materials for Catalysis), APS March Meeting, Baltimore, MD, March 15, 2016
  56.  R. Batra, H. Tran, Rational Design of (Non-)Equilibrium Ferroelectric (FE) Simple Oxides”, (Oral, Symposium DDD: Lighting the Path towards Non-Equilibrium Structure-Property Relationships in Complex Materials) Materials Research Society, Boston, Massachusetts, Nov. 30th, 2015
  57.  A. Mannodi-Kanakkithodi, Machine Learning Bandgaps of Double Perovskites for Water-Splitting Applications, (Oral, Symposium AAA: Big Data and Data Analytics for Materials Characterization) Materials Research Society, Boston, Massachusetts, Nov 30th, 2015
  58.  A. Mannodi-Kanakkithodi, On-Demand Data-Driven Design of Organic Dielectric Polymers, (Oral, Symposium CCC: Integrating Experiments, Simulations and Machine Learning to Accelerate Materials Innovation) Materials Research Society, Boston, Massachusetts, Dec 1st, 2015
  59.  L. Chen, Charge Injection Barriers at Metal/Polyethylene Interfaces, (Poster, Symposium WW: Modeling and Theory-Driven Design of Soft Materials) Materials Research Society, Boston, Massachusetts, Dec. 2nd, 2015
  60.  V. Botu, A Learning Framework to Accelerate First Principles Simulations, (Oral, Symposium YY: Advanced Atomistic Algorithms in Materials Science) Materials Research Society, Boston, Massachusetts, Nov. 30th, 2015
  61.  C. Kim, G. Pilania, R. Ramprasad, From Curated Data to Phenomenological Theory: The Example of Dielectric Breakdown” (Oral, Symposium AAA: Big Data and Data Analytics for Materials Characterization) Materials Research Society, Boston, Massachusetts, Nov. 30, 2015
  62.  V. Botu, Mining and Screening of Ab Initio Data for Catalyst Design, (Oral, Symposium QQ: Catalytic Materials for Energy) Materials Research Society, Boston, Massachusetts, Dec. 1st, 2015
  63.  H. Tran, R. Batra, G. Rossetti Jr., and R. Ramprasad, Rational Design of (Non-)Equilibrium Ferroelectric Simple Oxides, (Oral, Symposium DDD: Lighting the Path towards Non-Equilibrium Structure-Property Relationships in Complex Materials), Materials Research Society (MRS) Fall 2015 Meeting & Exhibits, Boston, Massachusetts, Nov. 30th, 2015.
  64.  V. Botu, A Learning Framework to Accelerate First Principles Simulations, (Oral, Symposium: Data Mining and Machine Learning in Molecular Sciences II) AIChE Annual Meeting, Salt Lake City, Utah, Nov. 11th, 2015.
  65.  V. Botu, Mining and Screening of Ab Initio Data for Catalyst Design, (Oral, Symposium: Rational Catalyst Design II) AIChE Annual Meeting, Salt Lake City, Utah, Nov. 12th, 2015.
  66.  H. Tran, V. Sharma, G. Rossetti, R. Ramprasad, Pathways Towards Ferroelectricity in Hafnia, (Oral, Section: Phase Transformations in Ceramics: Science and Applications: Atomsphere-induced Transformations), Materials Science and Technology (MS&T15), Columbus, Ohio, Oct. 08th, 2015.
  67.  H. Tran, A. Mannodi Kanakkithodi, and R. Ramprasad, Accelerated materials property predictions and design using motif-based fingerprints, (Oral, Section: Data and Tools for Materials Discovery and Design: Discovery and Design Infrastructure), Materials Science and Technology (MS&T15), Columbus, Ohio, Oct. 05th, 2015.
  68.  H. Tran, A. Mannodi Kanakkithodi, and R. Ramprasad, Accelerated materials property predictions and design using motif-based fingerprints, (Oral, Section: From Chemical Data to Knowledge), Gordon Research Seminar in Computer Aided Drug Design – From Big Data to Smart Data, West Dover, Vermont, Jul. 19th, 2015.
  69.  S. Krishnan, Probing for cationic dopants in LaMnO3, (Oral, Session G9: Focus Session: Materials Functionality by Design), APS March meeting, San Antonio, TX, Mar. 3rd, 2015
  70.  L. Chen, A First Principles Study of Charged Defects in Polyethylene,  (Oral, Symposium WW: Defects and Radiation Effects in Advanced Materials) Materials Research Society, Boston, Massachusetts, Dec. 4th, 2014
  71.  V. Botu, Optimal Dopant Selection via a Rational Screening Process: The Example of Water Splitting with Ceria”, (Oral, Symposium SS: Informatics and Genomics for Materials Development) Materials Research Society, Boston, Massachusetts, Dec. 2th, 2014
  72.  Arun Kumar M.K., Organic Polymer Dielectrics Search via First Principles Computations and Machine Learning”, (Oral, Symposium SS: Informatics and Genomics for Materials Development) Materials Research Society, Boston, Massachusetts, Dec. 2th, 2014
  73.  H. Tran, Designing Organotin Polymers For Energy Storage Applications”, (Oral, Symposium SS: Informatics and Genomics for Materials Development) Materials Research Society, Boston, Massachusetts, Dec. 1th, 2014
  74.  L. H. Chen,  First-principles study of aluminum-polyethylene interfaces, (Oral) IEEE Conference on Electrical Insulation and Dielectric Phenomena (CEIDP), Oct, 22, 2014
  75.  Arun Kumar M.K., Dielectric Permittivity Enhancement in Functionalized Polyolefins”, (Poster, Symposium A: Modeling and Theory-Driven Design of Soft Materials ) Materials Research Society, Boston, Massachusetts, Dec. 5th, 2013
  76.  V. Botu, Promoting the Two-Step Water Dissociation on Ceria by Doping”, (Poster, Symposium AA: Catalytic Nanomaterials for Energy and Environment) Materials Research Society, Boston, Massachusetts, Dec. 4th, 2013
  77.  V. Botu, Accelerating Ab-Initio Molecular Dynamics Using Machine Learning”, (Oral, Symposium NN: Strategies and Techniques to Accelerate Inorganic Materials Innovation) Materials Research Society, Boston, Massachusetts, Dec. 4th, 2013
  78.  H. Sharma, SO x(x = 0 – 4) Chemistry on the Pt(111) and Pd(111) Surfaces: A First Principles Study”, (Poster, Symposium AA: Catalytic Nanomaterials for Energy and Environment) Materials Research Society, Boston, Massachusetts, Dec. 3rd, 2013
  79.  Y. P. Cardona Quintero, Environment-Dependent Interfacial Strength Using First Principles Thermodynamics: The Example of the Pt-HfO2 Interface”, (Poster, Symposium HH: Functional Surfaces/Interfaces for Controlling Wetting and Adhesion) Materials Research Society, Boston, Massachusetts, Dec. 3rd, 2013
  80.  L. H. Chen, A First Principles Computational Study of Polyethylene/Metal Interfaces”, (Oral, Symposium HH: Functional Surfaces/Interfaces for Controlling Wetting and Adhesion) Materials Research Society, Boston, Massachusetts, Dec. 6th, 2013
  81.  C. C. Wang, Comprehensive Examination of Dopants in BaTiO3: From First Principles and Machine Learning”, (Poster, Symposium NN: Strategies and Techniques to Accelerate Inorganic Materials Innovation) Materials Research Society, Boston, Massachusetts, Dec. 3rd, 2013
  82.  C. C. Wang, Design of Hybrid Polymers Using First Principles Computations and Machine Learning”, (Oral, Symposium NN: Strategies and Techniques to Accelerate Inorganic Materials Innovation) Materials Research Society, Boston, Massachusetts, Dec. 4th, 2013
  83.  V. Sharma, Evolutionary Search for the Crystal Structures of Novel Polymeric Capacitor Dielectrics”, (Poster, Symposium A: Modeling and Theory-Driven Design of Soft Materials) Materials Research Society, Boston, Massachusetts, Dec. 5th, 2013
  84.  H. Sharma, A.B. Mhadeshwar, R. Ramprasad, A Detailed Microkinetic Model for SO2 Oxidation From Diesel Engine Exhaust”, AIChE Annual Meeting, San Francisco, CA, Nov. 3-8, 2013
  85.  H. Sharma, A.B. Mhadeshwar, R. Ramprasad, First Principles Investigation of SOx (x = 0 – 4) Chemistry On Pt (111) and Pd (111), AIChE Annual Meeting, San Francisco, CA, Nov. 3-8, 2013
  86.  V. Sharma, C. C. Wang, Q. Zhu, G. Pilania, A. R. Oganov, and R. Ramprasad, Crystal structure predictions for novel polymeric capacitor dielectrics”, American Chemical Society Meeting, Indianapolis, IN, 2013
  87.  V. Sharma, C. C. Wang, Q. Zhu, G. Pilania, A. R. Oganov, and R. Ramprasad, Crystal structure prediction of polymers using evolutionary algorithms”, American Chemical Society Meeting, Indianapolis, IN, 2013
  88.  V. Sharma, G. Pilania, and R. Ramprasad, Exploration of the dopant chemical space in BaTiO3″, American Chemical Society Meeting, Indianapolis, IN, 2013
  89.  C. C. Wang, G. Pilania, V. Sharma, and R. Ramprasad, Exploration of Polymer Chemical Space From First Principles”, American Chemical Society Meeting, Indianapolis, IN, 2013
  90.  V. Botu, A.B. Mhadeshwar, R. Ramprasad, Surface Oxygen Chemistry of Undoped and Doped Ceria”, North American Catalysis Society, Louisville, KY, 2013
  91.  H. Sharma, A.B. Mhadeshwar, R. Ramprasad, SO2 oxidation model for Pt/Pd based diesel oxidation catalysts”, 2013 DOE Crosscut Workshop on Lean Emissions Reduction Simulation, Dearborn, MI, 2013
  92.  H. Sharma, A.B. Mhadeshwar, R. Ramprasad, Development of a detailed microkinetic model for emissions oxidation from diesel engine exhaust”, The Catalysis Society of Metropolitan New York, Princeton, NJ, 2013
  93.  C. C. Wang, G. Pilania, and R. Ramprasad, Exploration of the Chemical Space of Group 4 Polymer Dielectrics”, American Physical Society Meeting, Baltimore, Maryland, 2013
  94.  Satyesh K. Yadav, Jian Wang, Ramamurthy Ramprasad, Amit Misra, and Xiang-Yang Liu, First-Principles Modeling of the Core Structure and Peierls Stress of Dislocations in TiN”, Materials Research Society, Boston, Massachusetts, 2012
  95. Satyesh K. Yadav and Ramamurthy Ramprasad, Epitaxial Strain Assisted Band Gap Modulation in Zn-based Semiconductor Nano-heterostructures”, Materials Research Society, Boston, Massachusetts, 2012
  96. Satyesh K. Yadav, Jian Wang, Ramamurthy Ramprasad, Amit Misra, and Xiang-Yang Liu, Structural Rotation of Al Under Uniaxial Compression: A First-Principles Prediction”, Materials Research Society, Boston, Massachusetts, 2012
  97. V. Sharma, G. Pilania and R. Ramprasad, Exploration of the Dopant Chemical Space in BaTiO3″, Materials Research Society, Boston, Massachusetts, 2012
  98. C. C. Wang, G. Pilania, and R. Ramprasad, Rational Design of Polymer Dielectrics Through Exploration of Polymer Chemical Space”, Materials Research Society, Boston, Massachusetts, 2012
  99. G. Pilania, C. C. Wang, K. Wu, N. Sukumar, C. Breneman, and R. Ramprasad, Exploration of the Chemical Space of Polymer Dielectrics with Group 14 Elements”, Materials Research Society, Boston, Massachusetts, 2012
  100. V. Botu, A.B. Mhadeshwar, R. Ramprasad, Ceria Surface Phase Diagram from First Principles Computations”, Materials Research Society, Boston, Massachusetts, 2012
  101. V. Botu, R. Ramprasad, A.B. Mhadeshwar, Surface Phase Equilibria of Ceria in an Oxygen Environment”, American Institute of Chemical Engineers, Pittsburg, Pennsylvania, 2012
  102. G. Pilania and R. Ramprasad, Polarization, strain induced phase transitions and dielectric response in ultrathin PbTiO3 nanowires”, American Physical Society Meeting, Boston, Massachusetts, 2012
  103. C. C. Wang, G. Pilania, C. S. Liu and R. Ramprasad, Dielectric Properties of Carbon, Silicon and Germanium Based Polymers: A First Principles Study”, American Physical Society Meeting, Boston, Massachusetts, 2012
  104. Y. P. Cardona Quintero, H. Zhu and R. Ramprasad. A Critical Assesment of Thiolate Self- Assembled Monolayer (SAMs) on Platinum”, American Physical Society Meeting, Boston, Massachusetts, 2012
  105. S. Yadav and R. Ramprasad, Band gap engineering of Zn based II-VI semiconductors through uniaxial strain, American Physical Society Meeting, Boston, Massachusetts, 2012.
  106. H. Zhu, R. Ramprasad, P. Rinke and M. Scheffler, New perspective on formation energies and energy levels of point defects in non-metals, American Physical Society Meeting, Boston, Massachusetts, 2012.
  107. Y. P. Cardona Quintero, H. Zhu, and R. Ramprasad, A Critical Assessment of Thiolate Self-Assembled Monolayers (SAMs) on Platinum, MRS Fall Meeting, Boston, Massachusetts, 2011.
  108. G. Pilania and R. Ramprasad, Polarization Vortices, Dielectric Response, Order Parameters and Phase Transitions in PbTiO3 Nanowires from First Principles, MRS Fall Meeting, Boston, Massachusetts, 2011.
  109. G. Pilania and R. Ramprasad, First Principles Kinetic Monte Carlo Simulations of the Interaction of Oxygen with LaMnO3 Surfaces, MRS Fall Meeting, Boston, Massachusetts, 2011.
  110. C. C. Wang, G. Pilania, C. S. Liu and R. Ramprasad, Rational Design of High Energy Density Capacitor Dielectrics Through Navigation of the Polymer Chemical Space, MRS Fall Meeting, Boston, Massachusetts, 2011.
  111. S. K. Yadav and R. Ramprasad Band Gap Engineering of Zn Based II-VI Semiconductor Nanowires through Uniaxial Strain: DFT and GW Calculations,  MRS Fall Meeting, Boston, Massachusetts, 2011.
  112. S. K. Yadav, X-Y. Lui, R. Ramprasad, and A. Misra, Study of Shear Behavior of Al, TiN, and Their Interface Using Ab Initio Method,  MRS Fall Meeting, Boston, Massachusetts, 2011.

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