Publications

PUBLICATIONS

    2022

  1. Shunrui Luo, Kostiantyn Turcheniuk, Lihua Chen, Ah-Young Song, Wenqiang Hu, Xiaolei Ren, Zifei Sun, Rampi Ramprasad, and Gleb Yushin, Synthesis of Mg Alkoxide Nanowires from Mg Alkoxide Nanoparticles upon Ligand Exchange, ACS Appl. Mater. Interfaces 2022, 14, 13820−13827 Full text
  2. Abdullah Alamri, Chao Wu, Shamima Nasreen, Huan Tran, Omer Yassin, Ryan Gentile, Deepak Kamal, Rampi Ramprasad, Yang Cao and Gregory Sotzing, High Dielectric Constant and High Breakdown Strength Polyimide via Tin Complexation of the Polyamide Acid Precursor, RSC Advances, 2022, 12, 9095-91000 Full text
  3. Harikrishna Sahu, Kuan-Hsuan Shen, Joseph H. Montoya, Huan Tran, and Rampi Ramprasad, Polymer Structure Predictor (PSP): A Python Toolkit for Predicting Atomic-Level Structural Models for a Range of Polymer Geometries, Journal of Chemical Theory and Computation (2022) Full text
  4. Ajinkya A. Deshmukh, Chao Wu, Omer Yassin, Ankit Mishra, Lihua Chen, Abdullah Alamri, Zongze Li, Jierui Zhou, Zeynep Mutlu, Michael Sotzing, Pankaj Rajak, Stuti Shukla, John Vellek, Mohamadreza Arab Baferani, Mukerrem Cakmak, Priya Vashishta, Rampi Ramprasad, Yang Cao and Gregory Sotzing, Flexible polyolefin dielectric by strategic design of organic modules for harsh condition electrification, Royal Society of Chemistry, Energy & Environmental Science (2022) Full text
  5. 2021

  6. Thomas Linker, Yifei Wang, Ankit Mishra, Deepak Kamal, Yang Cao, Rajiv K. Kalia, Aiichiro Nakano, Rampi Ramprasad, Fuyuki Shimojo, Gregory Sotzing, and Priya Vashishta, Deep Well Trapping of Hot Carriers in a Hexagonal Boron Nitride Coating of Polymer Dielectrics, JACS Applied Materials & Interfaces (2021) Full text
  7. Pranav Shetty and Rampi Ramprasad, Machine-guided polymer knowledge extraction using natural language processing: The example of named entity normalization, Journal of Chemical Information and Modeling, vol. 61, no. 11, pp. 5377–5385, (2021) Full text
  8. J. Kern, L. Chen, C. Kim, and R. Ramprasad, Design of polymers for energy storage capacitors using machine learning and evolutionary algorithms, J Mater Sci (2021) Full text
  9. 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
  10. 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
  11. 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
  12. 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
  13. Chen Lihua, Joseph Kern, Jordan P. Lightstone and Rampi Ramprasad, Data-assisted Polymer Retrosynthesis Planning, Applied Physics Reviews 8, 15, July (2021) Full text
  14. Christopher Kuenneth, William Schertzer, and Rampi Ramprasad, Copolymer Informatics with Multitask Deep Neural Networks, Macromolecules (2021) Full text
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. Pranav Shetty and Rampi Ramprasad, Automated knowledge extraction from polymer literature using Natural Language Processing, iScience, 24, 1, 101922, (2020), Full text
  21. 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
  22. 2020

  23. 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
  24. 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
  25. Rohit Batra, Le Song and Rampi Ramprasad, Emerging materials intelligence ecosystems propelled by machine learning, Nat. Rev. Mater., (2020). Full text
  26. 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
  27. 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
  28. James Chapman and Rampi Ramprasad, Multiscale Modeling of Defect Phenomena in Platinum Using Machine Learning of Force Fields, JOM, (2020). Full text
  29. 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
  30. James Chapman and Rampi Ramprasad, Nanoscale Modeling of Surface Phenomena in Aluminum Using Machine Learning Force Fields, J. Phys. Chem. C., (2020). Full text
  31. 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
  32. 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
  33. Huan Doan Tran, and Rampi Ramprasad, Polymer Structure Prediction from First Principles, J. Phys. Chem. Lett.,11, 5823−5829 (2020). Full text
  34. BOOK CHAPTER: Anand Chandrasekaran, Chiho Kim, and Rampi Ramprasad, Polymer Genome: A Polymer Informatics Platform to Accelerate Polymer Discovery , Springer, (2020) Full text
  35. 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
  36. 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
  37. 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
  38. 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
  39. 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
  40. 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
  41. 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
  42. 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
  43. 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
  44. 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
  45. 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
  46. 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
  47.  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


  48. 2019

  49. 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
  50.  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
  51.  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
  52.  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
  53.  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
  54.  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
  55.  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
  56.  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
  57.  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
  58.  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
  59. 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
  60. 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
  61. 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
  62.  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
  63. 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
  64. 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
  65.  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


  66. 2018

  67.  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
  68.  L. Chen, H.D. Tran, R. Ramprasad, Atomistic mechanisms for chemical defects formation in polyethylene, J. Chem. Phys. 149, 234902 (2018). Full text
  69.  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
  70.  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
  71.  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
  72.  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
  73.  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
  74.  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
  75.  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


  76. 2017

  77.  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
  78.  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
  79.  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
  80. A. Mannodi-Kanakkithodi, T. D. Huan, R. Ramprasad Mining materials design rules from data: The example of polymer dielectrics,  Chem. Mater., (2017). Full text
  81.  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
  82. C. Kim, R. Ramprasad, Dielectric breakdown field of strained silicon under hydrostatic pressure, Appl. Phys. Lett. 111, 112904 (2017). Full text
  83. 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
  84. 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
  85.  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
  86. L. Chen, T. D. Huan, R. Ramprasad, Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity, Sci. Rep., 7 (2017).  Full text
  87.  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
  88. C. Kim, T. D. Huan, S. Krishnan, R. Ramprasad, A hybrid organic-inorganic perovskite dataset, Scientific Data, 4, 170057 (2017). Full text
  89. 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
  90. 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
  91. 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
  92. 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
  93.  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


  94. 2016

  95.  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
  96.  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
  97.  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
  98.  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
  99. 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
  100.  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
  101.  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
  102.  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
  103.  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
  104.  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
  105.  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
  106.  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
  107.  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
  108.  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
  109.  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
  110.  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
  111.  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
  112.   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
  113.  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
  114.  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
  115.  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
  116.  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
  117.   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
  118.  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
  119. 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


  120. 2015

  121.  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
  122.  V. Botu, R. Ramprasad Learning scheme to predict atomic forces and accelerate materials simulations, Phys. Rev. B., 92, 094306 (2015). Full text
  123.  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
  124.  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
  125.  S. Saha, S. Rajasekaran, R. Ramprasad Novel Randomized Feature Selection Algorithms, International Journal of Foundations of Computer Science, 26, 03, 321 (2015). Full text
  126.  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
  127.  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
  128.  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
  129.  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
  130.  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
  131.  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
  132.  V. Sharma, M. K. Mahapatra, P. Singh, R. Ramprasad Cationic surface segregation in doped LaMnO3 ,  J. Mater. Sci., 50, 3051 (2015). Full text
  133.  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
  134.  V. Botu, R. Ramprasad  Adaptive Machine Learning Framework to Accelerate Ab Initio Molecular Dynamics , International Journal of Quantum Chemistry, 115, 1074 (2015). Full text


  135. 2014

  136.  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
  137.  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
  138.  Q. Zhu, V. Sharma, A. R. Oganov, R, Ramprasad Predicting polymeric crystal structures by evolutionary algorithms , J. Chem. Phys. 141, 154102 (2014). Full text
  139.  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
  140.  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
  141.  T. D. Huan, V. Sharma, G. A. Rossetti, R. Ramprasad Pathways towards ferroelectricity in hafnia, Phys. Rev. B. 90, 064111 (2014). Full text
  142.  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
  143.  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
  144.  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
  145.  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
  146.  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
  147.  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
  148.  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
  149.  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
  150.  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
  151.  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
  152. 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
  153.  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
  154.  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


  155. 2013

  156.  S. Saha, R. Ramprasad, S. Rajasekaran, A novel randomized feature selection algorithm, The 9th International Conference on Data Mining (2013). Full text
  157.  C. R. Bealing, R. Ramprasad, An atomistic description of the high-field degradation of dielectric polyethylene, J. Chem. Phys., 139, 174904 (2013). Full text
  158.  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
  159.  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
  160.  H. Zhu, Ganpati Ramanath, R. Ramprasad, Interface engineering through atomic dopants in HfO2-based gate stacks, J. Appl. Phys. 114, 114310(2013). Full text
  161.  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
  162.  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
  163.  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
  164.  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
  165.  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
  166.  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
  167. 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
  168.  Y. Sun, C. Bealing, S. A. Boggs and R. Ramprasad, 50+ Years of Intrinsic Breakdown, IEEE Electrical Insulation Magazine, 29, 8 (2013). Full text
  169.  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
  170. 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
  171.  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


  172. 2012

  173.  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
  174.  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
  175.  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
  176.  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
  177.  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
  178.  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
  179.  S. K. Yadav, and R. Ramprasad, Strain-assisted bandgap modulation in Zn based II-VI semiconductors, Appl. Phys. Lett., 100, 241903 (2012). Full text
  180.  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
  181.  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
  182.  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
  183.  G. Pilania and R. Ramprasad, Dielectric permittivity of ultrathin PbTiO3 nanowires from first principles, J. Mater. Sci., 47, 7580 (2012). Full text
  184.  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
  185.  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


  186. 2011

  187.  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
  188.  H. Zhu and R. Ramprasad, The stability and work function of TaCxN1-x alloy surfaces, J. Appl. Phys., 109, 083719 (2011). Full text
  189.  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
  190.  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
  191.  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
  192.  C. C. Wang and R. Ramprasad, Dielectric Properties of organosilicons from first principles, J. Mater. Sci., 46, 90 (2011). Full text


  193. 2010

  194.  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
  195.  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
  196.  G. Pilania and R. Ramprasad, Complex Polarization Ordering in PbTiO3 Nanowires: A First Principles Computational Study, Phys. Rev. B, 82, 155442 (2010). Full text
  197.  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
  198.  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
  199.  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
  200.  T. Sadowski and R. Ramprasad, First Principles Computational Study of Wurtzite CdTe Nanowires, J. Mater. Sci., 45, 5463 (2010). Full text
  201.  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
  202.  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
  203.  C. Tang, and R. Ramprasad, Point defect chemistry in amorphous HfO2: Density functional theory calculations, Phys. Rev. B, 81, 161201(R) (2010). Full text
  204.  T. Sadowski, and R. Ramprasad, Ab Initio Thermodynamic Model to Assess Stability of Heterostructure Nanocrystals, Appl. Phys. Lett., 96, 101906 (2010). Full text
  205.  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
  206.  T. Sadowski, and R. Ramprasad, Core/Shell CdSe/CdTe Heterostructure Nanowires Under Axial Strain, J. Phys. Chem. C, 114, 1173 (2010). Full text
  207.  M. E. Stournara and R. Ramprasad, A first principles investigatioin of isotactic polypropylene, J. Mater. Sci. 45, 443 (2010). Full text
  208.  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


  209. 2007-2009

  210.  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
  211.  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
  212. G. Pilania, S. P. Alpay and R. Ramprasad, Ab initio study of ferroelectricity in BaTiO3 nanowires, Phys. Rev. B, 80, 014113 (2009). Full text
  213.  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
  214.  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
  215.  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
  216.  C. Tang and R. Ramprasad, Oxygen defect accumulation at Si:HfO2 interfaces, Appl. Phys. Lett., 92, 182908 (2008). Full text
  217.  C. Tang and R. Ramprasad, A study of Hf vacancies at Si:HfO2 heterojunctions, Appl. Phys. Lett., 92, 152911 (2008). Full text
  218.  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
  219.  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
  220.  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
  221.  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
  222.  T. Sadowski and R. Ramprasad, Stability and electronic structure of CdSe nanorods from first principles, Phys. Rev. B, 76, 235310 (2007). Full text
  223.  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
  224.  C. Tang and R. Ramprasad, Oxygen pressure dependence of HfO2 stoichiometry: An ab initio investigation, Appl. Phys. Lett., 91, 022904 (2007). Full text
  225.  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
  226.  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
  227.  N. Shi and R. Ramprasad, The intrinsic dielectric properties of phthalocyanine crystals: An ab initio investigation, Phys. Rev. B, 75, 155429 (2007). Full text
  228.  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
  229.  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


  230. 2004-2006

  231.  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
  232.  N. Shi and R. Ramprasad, Dielectric properties of Cu-phthalocyanine systems from first principles, Appl. Phys. Lett., 89, 102904 (2006). Full text
  233.  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
  234.  N. Shi and R. Ramprasad,Atomic-scale dielectric permittivity profiles in slabs and multilayers, Phys. Rev. B., 74, 045318 (2006). Full text
  235.  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
  236.  N. Shi and R. Ramprasad, Dielectric properties of ultrathin SiO2 slabs, Appl. Phys. Lett., 87, 262102 (2005). Full text
  237.  R. Ramprasad and N. Shi, Scalability of phononic crystal heterostructures, Appl. Phys. Lett., 87, 111101 (2005). Full text
  238.  R. Ramprasad and N. Shi, Dielectric properties of nanoscale HfO2 slabs, Phys. Rev. B., 72, 052107 (2005). Full text
  239.  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
  240.  R. Ramprasad, First principles study of migration of oxygen vacancies in Ta2O5, J. Appl. Phys., 95, 954 (2004). Full text


  241. 2000-2003

  242.  R. Ramprasad, Phenomenological theory to model leakage currents in metal-insulator-metal capacitor systems, Physica Status Solidi, 239, 59 (2003). Full text
  243.  R. Ramprasad, First principles study of oxygen vacancy induced defect levels in bulk Ta2O5, J. Appl. Phys., 94, 5609 (2003). Full text
  244.  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
  245.  R. Ramprasad, First principles energy and stress fields in defected materials, J. Phys.: Condes. Matter, 14, 5497 (2002). Full text
  246.  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
  247.  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
  248.  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
  249.  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
  250.  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


  251. 1993-1999

  252.  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
  253.  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
  254.  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
  255.  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
  256.  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
  257.  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
  258.  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
  259.  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
  260.  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
  261.  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. Rajan, A. C.; Hvidsten, O.; Kim, Chiho; Ramprasad, R. “Diverse property-spectrum of flavors of polyolefins: A data analysis study.” APS March Meeting, March 2022 (Oral presentation)
  2. Aubrey Toland, Huan Tran, Lihua Chen, Rampi Ramprasad, Data Driven Thermodynamic Property Predictors to Accelerate the Development of Recyclable Polymers, MRS Fall Meeting 2021, December 2021 (Oral presentation)
  3. Shivank S. Shukla, Christopher Kuenneth, and Rampi Ramprasad, Thermal property prediction for homopolymers, copolymers and polymer blends using machine learning, MRS Fall Meeting 2021, December 2021 (Oral presentation)
  4. Harikrishna Sahu, Kuan-Hsuan Shen, Joseph Montoya, Huan Tran, and Rampi Ramprasad, PSP: A toolkit for efficient generation of 3D atomic-level polymer models, MRS Fall Meeting 2021, December 2021 (Oral presentation)
  5. Janhavi Nistane, Lihua Chen, Youngjoo Lee, Ronita Mathias, Ryan Lively and Rampi Ramprasad, Estimation of Flory-Huggins Interaction Parameter Using Machine Learning, MRS Fall Meeting 2021, November 2021 (Oral presentation)
  6. Christopher Kuenneth, Kuan-Hsuan Shen, and Rampi Ramprasad, High-Throughput Glass Transition Temperature Computations for Polymers Using Machine Learning, MRS Fall Meeting 2021, November 2021 (Oral presentation)
  7. Joseph Kern, Lihua Chen, Chiho Kim and Rampi Ramprasad, Design of Polymers for High-Temperature Capacitors via a Migration-Assisted Evolutionary Algorithm, Machine Learning, and Retrosynthetic Analysis, MRS Fall Meeting 2021, November 2021 (Oral presentation)
  8. Joseph Kern, Lihua Chen, Chiho Kim and Rampi Ramprasad, Design of Polymers for Energy Storage Capacitors Using Machine Learning and Evolutionary Algorithms, APS Spring Meeting 2021, March 2021 (Oral presentation)
  9. Arunkumar Rajan, Chiho Kim, Christopher Kuenneth, Deepak Kamal, Rishi Gurnani, Rohit Batra, Rampi Ramprasad, A massive dataset of synthesis-friendly hypothetical polymers, APS March Meeting 2021, March 2021, (Oral presentation)
  10. Christopher Kuenneth and Rampi Ramprasad, Machine Learning Polymer Property Prediction Models with Polymers Represented as Natural Language, MS&T Meeting 2021, October 2021 (Oral presentation)
  11. 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)
  12. Christopher Kuenneth, Ghanshyam Pilania, Carl. N. Iverson, Babette. L. Marrone, and Rampi Ramprasad, Polymer Informatics with Multitask Deep Neural Networks to Design Bioplastics, E‑MRS Fall Meeting Poland 2021, September 2021. (Oral presentation) (Poster presentation)
  13. 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)
  14. 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)
  15. 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).
  16. 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).
  17. Lihua Chen, Joe Kern, Jordan Lightstone, Rampi Ramprasad, Data-assisted polymer retrosynthesis planning, ACS Fall Meeting 2021, Aug 22-26, 2021. (Oral presentation)
  18. Christopher Kuenneth, and Rampi Ramprasad, Copolymer informatics with multi-task deep neural networks, ACS Fall Meeting 2021, August 22, 2021. (Oral presentation)
  19. Christopher Kuenneth, and Rampi Ramprasad, Copolymer informatics with multi-task deep neural networks, ACS Fall Meeting 2021, August 23, 2021. (Sci-Mix poster presentation)
  20. Lihua Chen, Joe Kern, Jordan Lightstone, Rampi Ramprasad, Machine-guided template-based polymer retrosynthesis planning, APS March Meeting 2021, March 1, 2021. (Oral presentation)
  21. 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)
  22. 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)
  23. 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)
  24. 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)
  25. 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)
  26. 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)
  27. 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)
  28. Lihua Chen, Rampi Ramprasad, Polymer Informatics: Current status and Critical next steps, MS&T 2020, Nov.02 – Nov. 06 (Oral presentation).
  29. 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)
  30. 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)
  31. 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)
  32. 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)
  33. 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)
  34. 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)
  35. 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)
  36. L. Chen, S. Venkatram, R. Ramprasad, “Electrochemical Stability Window of Polymeric Electrolytes”, 236th ECS meeting, Atlanta,Georgia, October 15,2019. (Oral presentation)
  37. 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)
  38. 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)
  39. 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)
  40. Chiho Kim, Rampi Ramprasad, “Polymer Informatics: Past, Present, and Future”, A summer school of the BiGmax Network, Barcelona, September 12, 2019. (Oral presentation)
  41. Huan Tran and Rampi Ramprasad, “Polymer Genome: An Informatics Platform for Rational Polymer Design”, TechConnect World, Boston, MA, June 18, 2019. ( Invited talk)
  42. 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)
  43. 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)
  44. 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)
  45. 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)
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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
  51. 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
  52. 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
  53.  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
  54.  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
  55.  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
  56. 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
  57. 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.
  58. 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
  59. 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.
  60.  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.
  61.  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
  62.  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
  63.  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
  64.  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
  65.  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
  66.  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
  67.  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
  68.  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
  69.  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
  70.  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
  71.  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
  72.  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
  73.  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
  74.  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.
  75.  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.
  76.  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.
  77.  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.
  78.  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.
  79.  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.
  80.  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
  81.  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
  82.  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
  83.  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
  84.  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
  85.  L. H. Chen,  First-principles study of aluminum-polyethylene interfaces, (Oral) IEEE Conference on Electrical Insulation and Dielectric Phenomena (CEIDP), Oct, 22, 2014
  86.  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
  87.  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
  88.  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
  89.  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
  90.  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
  91.  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
  92.  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
  93.  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
  94.  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
  95.  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
  96.  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
  97.  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
  98.  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
  99.  V. Sharma, G. Pilania, and R. Ramprasad, Exploration of the dopant chemical space in BaTiO3″, American Chemical Society Meeting, Indianapolis, IN, 2013
  100.  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
  101.  V. Botu, A.B. Mhadeshwar, R. Ramprasad, Surface Oxygen Chemistry of Undoped and Doped Ceria”, North American Catalysis Society, Louisville, KY, 2013
  102.  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
  103.  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
  104.  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
  105.  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
  106. Satyesh K. Yadav and Ramamurthy Ramprasad, Epitaxial Strain Assisted Band Gap Modulation in Zn-based Semiconductor Nano-heterostructures”, Materials Research Society, Boston, Massachusetts, 2012
  107. 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
  108. V. Sharma, G. Pilania and R. Ramprasad, Exploration of the Dopant Chemical Space in BaTiO3″, Materials Research Society, Boston, Massachusetts, 2012
  109. 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
  110. 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
  111. V. Botu, A.B. Mhadeshwar, R. Ramprasad, Ceria Surface Phase Diagram from First Principles Computations”, Materials Research Society, Boston, Massachusetts, 2012
  112. V. Botu, R. Ramprasad, A.B. Mhadeshwar, Surface Phase Equilibria of Ceria in an Oxygen Environment”, American Institute of Chemical Engineers, Pittsburg, Pennsylvania, 2012
  113. G. Pilania and R. Ramprasad, Polarization, strain induced phase transitions and dielectric response in ultrathin PbTiO3 nanowires”, American Physical Society Meeting, Boston, Massachusetts, 2012
  114. 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
  115. 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
  116. S. Yadav and R. Ramprasad, Band gap engineering of Zn based II-VI semiconductors through uniaxial strain, American Physical Society Meeting, Boston, Massachusetts, 2012.
  117. 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.
  118. 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.
  119. 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.
  120. 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.
  121. 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.
  122. 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.
  123. 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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