Publications

2024

Jerry Junyang Cheung, Yuchen Zhuang, Yinghao Li, Pranav Shetty, Wantian Zhao, Sanjeev Grampurohit1, Rampi Ramprasad, and Chao Zhang POLYIE: A Dataset of Information Extraction from Polymer Material Scientific Literature, ArXiv (2024), Full text
Mona Amrihesari, Joseph Kern, Hilary Present, Sofia Moreno Briceno, Rampi Ramprasad, and Blair BrettmannMachine Learning Models for Predicting Polymer Solubility in Solvents across Concentrations and Temperatures, ACS Physical Chemistry (2024), Full text
Stuti Shukla, Chao Wu, Ankit Mishra, Junkun Pan, Aaron P. Charnay, Ashish Khomane, Ajinkya Deshmukh, Jierui Zhou, Madhubanti Mukherjee, Rishi Gurnani, Pragati Rout, Riccardo Casalini, Rampi Ramprasad, Michael D. Fayer, Priya Vashishta, Yang Cao, and Gregory Sotzing Pendant Group Functionalization of Cyclic Olefin for High Temperature and High-Density Energy Storage, Advanced Materials. (2024), Full text
Jing Hao, Irene Mutegi, Madhubanti Mukherjee, Harikrishna Sahu, Ashish Khomane, Omer Yassin, Rampi Ramprasad, Gregory A. Sotzing and Yang Cao High- temperature high-k polyolefin by rational molecular design, PNAS (2024), Full text
Chureh Atasi, Joseph Kern, and Rampi Ramprasad Design of Recyclable Plastics with Machine Learning and Genetic Algorithm, Journal of Chemical Information and Modeling (2024), Full text
Farzad Gholami, Liang Yue, Mingzhe Li, Ayush Jain, Akhlak Mahmood,Marcus Fratarcangeli, Rampi Ramprasad, and H. Jerry Qi Fast and Eﬃcient Fabrication of Functional ElectronicDevices through Grayscale Digital Light Processing 3D Printing, Adv. Mater. (2024), 2408774 Full text
Mohammed Al Otmi, Ping Lin, William Schertzer, Coray M. Colina, Rampi Ramprasad and Janani Sampath Investigating Correlations in Hydroxide Ion Transport in Anion Exchange Membranes from Atomistic Molecular Dynamics Simulations, ACS Appl. Polym. Mater. (2024), 6, 18, 11270–11279 Full text
Brandon K. Phan, Kuan-Hsuan Shen, Rishi Gurnani, Huan Tran, Ryan Lively and Rampi Ramprasad Gas permeability, diffusivity, and solubility in polymers: Simulation-experiment data fusion and multi-task machine learning, Nat. Comp. Mater. (2024). Full text
Huan Tran, Rishi Gurnani, Chiho Kim, Ghanshyam Pilania, Ha-Kyung Kwon, Ryan P. Lively and Rampi Ramprasad Design of functional and sustainable polymers assisted by artificial intelligence, Nat. Rev. Mater., (2024). Full text
Pranav Shetty, Aishat Adeboye, Sonakshi Gupta, Chao Zhang and Rampi Ramprasad Accelerating Materials Discovery for Polymer Solar Cells: Data-Driven Insights Enabled by Natural Language Processing, Chem. Mater. (2024). Full text
Rishi Gurnani, Stuti Shukla, Deepak Kamal, Chao Wu, Jing Hao, Christopher Kuenneth, Pritish Aklujkar, Ashish Khomane, Robert Daniels, Ajinkya A. Deshmukh, Yang Cao, Gregory Sotzing and Rampi Ramprasad MAI-assisted discovery of high-temperature dielectrics for energy storage, Nature Communications. 15, 6107 (2024). Full text
Ayush Jain, Connor D. Armstrong, V. Roshan Joseph, Rampi Ramprasad, and H. Jerry Qi Machine-Guided Discovery of Acrylate Photopolymer Compositions, ACS Applied Materials & Interfaces. Full text
Billy R. Johnson, Ashwin Sankara Raman, Aashray Narla, Samik Jhulki, Lihua Chen, Seth R. Marder, Rampi Ramprasad, Kostia Turcheniuk, and Gleb Yushin Polyphosphazene-Based Anion-Anchored Polymer Electrolytes For All-Solid-State Lithium Metal Batteries, ACS Omega. Full text
Zongze Li, Chao Wu, Lihua Chen, Yifei Wang, Zeynep Mutulu, Hiroaki Uehara, Jierui Zhou, Miko Cakmak, Rampi Ramprasad, and Yang Cao, Probing Electronic Band Structures of Dielectric Polymers via Pre-Breakdown Conduction, Advanced Materials. Full text
R Feng, Q Zhu, H Tran, B Chen, A Toland, R Ramprasad, C Zhang, May the Force be with You: Unified Force-Centric Pre-Training for 3D Molecular Conformations, Advances in Neural Information Processing Systems 36. Full text
Madhubanti Mukherjee, Harikrishna Sahu, Mark D. Losego, Will R. Gutekunst, and Rampi Ramprasad, Informatics-Driven Design of Superhard B−C−O Compounds, ACS Applied Materials & Interfaces. Full text
Liang Yue, Yong-Liang Su, Mingzhe Li, Luxia Yu, Xiaohao Sun, Jaehyun Cho, Blair Brettmann, Will R. Gutekunst, Rampi Ramprasad, and H. Jerry Qi, Chemical Circularity in 3D Printing with Biobased 𝚫-Valerolactone, Advanced Materials. Full text

2023

Aubrey Toland, Huan Tran, Lihua Chen, Yinghao Li, Chao Zhang, Will Gutekunst, and Rampi Ramprasad, Accelerated Scheme to Predict Ring-Opening Polymerization Enthalpy: Simulation-Experimental Data Fusion and Multitask Machine Learning, Journal of Physical Chemistry A. Full text
Keara G. Frawley, Lihua Chen, Huan Tran, Naresh N. Thadhani and Rampi Ramprasad, Accuracy of classical force fields for polyethylene structures away from equilibrium, MRS Communications. Full text
Mingzhe Li, Liang Yue, Arunkumar Chitteth Rajan, Luxia Yu, Harikrishna Sahu, S. Macrae Montgomery, Rampi Ramprasad, and H. Jerry Qi, Low-temperature 3D printing of transparent silica glass microstructures, Sci. Adv. 9, eadi2958. Full text
Ajinkya A. Deshmukh, Chao Wu, Omer Yassin, Lihua Chen, Stuti Shukla, Jierui Zhou, Ashish R. Khomane, Rishi Gurnani, Ting Lei, Xidong Liang, Rampi Ramprasad, Yang Cao, and Gregory Sotzing, Effect of Fluorine in Redesigning Energy-Storage Properties of High-Temperature Dielectric Polymers, ACS Applied Materials & Interfaces Article ASAP. Full text
Beatriz G. del Rio, Brandon Phan, & Rampi Ramprasad, A deep learning framework to emulate density functional theory, npj Comput Mater 9, 158. Full text
Young Joo Lee, Lihua Chen, Janhavi Nistane, Hye Youn Jang, Dylan J. Weber, Joseph K. Scott, Neel D. Rangnekar, Bennett D. Marshall, Wenjun Li, J. R. Johnson, Nicholas C. Bruno, M. G. Finn, Rampi Ramprasad, & Ryan P. Lively, Data-driven predictions of complex organic mixture permeation in polymer membranes, Nat Commun 14, 4931. Full text
Shivank S. Shukla, Christopher Kuenneth, and Rampi Ramprasad, Polymer informatics beyond homopolymers, MRS Bulletin. Full text
Yong-Liang Su, Liang Yue, Huan Tran, Mizhi Xu, Anthony Engler, Rampi Ramprasad, H. Jerry Qi, and Will R. Gutekunst, Chemically Recyclable Polymer System Based on Nucleophilic Aromatic Ring-Opening Polymerization, J. Am. Chem. Soc. Full text
Christopher Kuenneth, and Rampi Ramprasad, polyBERT: a chemical language model to enable fully machine-driven ultrafast polymer informatics, Nat Commun 14, 4099. Full text
Ankit Mishra, Lihua Chen, ZongZe Li, Ken-ichi Nomura, Aravind Krishnamoorthy, Shogo Fukushima, Subodh C. Tiwari, Rajiv K. Kalia, Aiichiro Nakano, Rampi Ramprasad, Greg Sotzing, Yang Cao, and Priya Vashishta, Computational framework for polymer synthesis to study dielectric properties using polarizable reactive molecular dynamics, Computational Materials Science, 228, 0927-0256. Full text
Chao Wu, Ajinkya A. Deshmukh, Lihua Chen, Rampi Ramprasad, Gregory A. Sotzing, and Yang Cao, Impact of oxygen-containing carbonyl and ether groups on dielectric properties of poly(oxa)norbornene cyclic olefins, J. Adv. Dielect. 13, 2341005. Full text
Liang Yue, Yong-Liang Su, Mingzhe Li, Luxia Yu, S. Macrae Montgomery, Xiaohao Sun, M. G. Finn, Will R. Gutekunst, Rampi Ramprasad, and H. Jerry Qi, One-Pot Synthesis of Depolymerizable 𝜹-Lactone Based Vitrimers, Adv. Mater. 2300954. Full text
Pranav Shetty, Arunkumar Chitteth Rajan, Chris Kuenneth, Sonakshi Gupta, Lakshmi Prerana Panchumarti, Lauren Holm, Chao Zhang & Rampi Ramprasad, A general-purpose material property data extraction pipeline from large polymer corpora using natural language processing, npj Comput Mater 9, 52. Full text
Arvind Krishna, Huan Tran, Chaofan Huang, Rampi Ramprasad, V. Roshan Joseph, Adaptive Exploration and Optimization of Materials Crystal Structures, INFORMS Journal on Data Science, 2694-4030. Full text
Rishi Gurnani, Christopher Kuenneth, Aubrey Toland, and Rampi Ramprasad, Polymer Informatics at Scale with Multitask Graph Neural Networks, Chem. Mater. 35, 4, 1560–1567. Full text
Shubham Jamdade, Rishi Gurnani, Hanjun Fang, Salah Eddine Boulfelfel, Rampi Ramprasad, and David S. Sholl, Identifying High-Performance Metal–Organic Frameworks for Low-Temperature Oxygen Recovery from Helium by Computational Screening, Ind. Eng. Chem. Res. Full text
Huan Tran, Kuan-Hsuan Shen, Shivank Shukla, Ha-Kyung Kwon, Rampi Ramprasad, Informatics-Driven Selection of Polymers for Fuel-Cell Applications, J. Phys. Chem. C. Full text

2022

Christopher Kuenneth, Jessica Lalonde, Babetta L. Marrone, Carl N. Iverson, Rampi Ramprasad and Ghanshyam Pilania, Bioplastic design using multitask deep neural networks, Commun Mater 3, 96. Full text
Emily K. McGuinness , Yifan Liu , Rampi Ramprasad , Mark D. Losego, Quartz crystal microbalance gravimetry measurements of the sorption of trimethylaluminum into polystyrene and poly(methyl methacrylate), Materials Chemistry and Physics 294, 127026. Full text
Joseph Kern, Shruti Venkatram, Manali Banerjee, Blair Brettmann and Rampi Ramprasad, Solvent selection for polymers enabled by generalized chemical fingerprinting and machine learning, Phys. Chem. Chem. Phys., 24, 26547-26555. Full text
Janhavi Nistane, Lihua Chen, Youngjoo Lee, Ryan Lively and Rampi Ramprasad, Estimation of the Flory‐Huggins interaction parameter of polymer‐solvent mixtures using machine learning, MRS Communications Full text
Chao Wu, Ajinkya A. Deshmukh, Lihua Chen, Rampi Ramprasad, Gregory A. Sotzing, and Yang Cao, Rational design of all-organic flexible high-temperature polymer dielectrics, Matter, 5, 9, 2615-2623. Full text
Thomas Linker, Yifei Wang, Ankit Mishra, Deepak Kamal, Yang Chao, 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, ACS Appl. Mater. Interfaces, 13, 50, 60393–60400. Full text
Yifan Liu, Emily K. McGuinness, Benjamin C. Jean, Yi Li, Yi Ren, Beatriz G. del Rio, Ryan P. Lively, Mark D. Losego, and Rampi Ramprasad, Vapor-Phase Infiltration of Polymer of Intrinsic Microporosity 1 (PIM-1) with Trimethylaluminum (TMA) and Water: A Combined Computational and Experimental Study, J. Phys. Chem. B. Full text
Abdullah Alamri, Chao Wu, Ankit Mishra, Lihua Chen, Zongze Li, Ajinkya Deshmukh, Jierui Zhou, Omer Yassin, Rampi Ramprasad, Priya Vashishta, Yang Cao, and Gregory Sotzing, Improving the Rotational Freedom of Polyetherimide: Enhancement of the Dielectric Properties of a Commodity High-Temperature Polymer Using a Structural Defect, Chemistry of Materials 34 (14), 6553-6558. Full text
Kellie A. Stellmach, McKinley K. Paul, Mizhi Xu, Yong-Liang Su, Liangbing Fu, Aubrey R. Toland, Huan Tran, Lihua Chen, Rampi Ramprasad, and Will R. Gutekunst, Modulating Polymerization Thermodynamics of Thiolactones Through Substituent and Heteroatom Incorporation, ACS Macro Lett. 11, XXX, 895-901. Full text
Huan Tran, Accelerating quantum molecular simulations, Nature Computational Science, 2, 292-293. Full text
R. Datta, R. Ramprasad, and S. Venkatram, Conductivity prediction model for ionic liquids using machine learning, J. Chem. Phys. 156, 214505. Full text
Huan Tran, Aubrey Toland, Kellie Stellmach, McKinley K. Paul, Will Gutekunst, and Rampi Ramprasad, Toward Recyclable Polymers: Ring-Opening Polymerization Enthalpy from First-Principles, J. Phys. Chem. Lett. 2022, 13, 4778−4785 Full text
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
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
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
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
2021
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
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
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
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
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
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
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
Chen Lihua, Joseph Kern, Jordan P. Lightstone and Rampi Ramprasad, Data-assisted Polymer Retrosynthesis Planning, Applied Physics Reviews 8, 15, July (2021) Full text
Christopher Kuenneth, William Schertzer, and Rampi Ramprasad, Copolymer Informatics with Multitask Deep Neural Networks, Macromolecules (2021) Full text
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
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
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
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
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
Pranav Shetty and Rampi Ramprasad, Automated knowledge extraction from polymer literature using Natural Language Processing, iScience, 24, 1, 101922, (2020), Full text
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

2020

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
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
Rohit Batra, Le Song and Rampi Ramprasad, Emerging materials intelligence ecosystems propelled by machine learning, Nat. Rev. Mater., (2020). Full text
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
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
James Chapman and Rampi Ramprasad, Multiscale Modeling of Defect Phenomena in Platinum Using Machine Learning of Force Fields, JOM, (2020). Full text
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
James Chapman and Rampi Ramprasad, Nanoscale Modeling of Surface Phenomena in Aluminum Using Machine Learning Force Fields, J. Phys. Chem. C., (2020). Full text
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
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
Huan Doan Tran, and Rampi Ramprasad, Polymer Structure Prediction from First Principles, J. Phys. Chem. Lett.,11, 5823−5829 (2020). Full text
BOOK CHAPTER: Anand Chandrasekaran, Chiho Kim, and Rampi Ramprasad, Polymer Genome: A Polymer Informatics Platform to Accelerate Polymer Discovery , Springer, (2020) Full text
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
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
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
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
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
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
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
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
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
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
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
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
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

2019

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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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

2018

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
L. Chen, H.D. Tran, R. Ramprasad, Atomistic mechanisms for chemical defects formation in polyethylene, J. Chem. Phys. 149, 234902 (2018). Full text
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
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
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
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
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
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
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

2017

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

2016

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

2015

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

2014

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
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
Q. Zhu, V. Sharma, A. R. Oganov, R, Ramprasad Predicting polymeric crystal structures by evolutionary algorithms , J. Chem. Phys. 141, 154102 (2014). Full text
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
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
T. D. Huan, V. Sharma, G. A. Rossetti, R. Ramprasad Pathways towards ferroelectricity in hafnia, Phys. Rev. B. 90, 064111 (2014). Full text
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
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
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
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
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
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
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
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
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
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
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
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
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

2013

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

2012

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
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
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
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
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
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
S. K. Yadav, and R. Ramprasad, Strain-assisted bandgap modulation in Zn based II-VI semiconductors, Appl. Phys. Lett., 100, 241903 (2012). Full text
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
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
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
G. Pilania and R. Ramprasad, Dielectric permittivity of ultrathin PbTiO3 nanowires from first principles, J. Mater. Sci., 47, 7580 (2012). Full text
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
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

2011

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

2010

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

2007-2009

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
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
G. Pilania, S. P. Alpay and R. Ramprasad, Ab initio study of ferroelectricity in BaTiO3 nanowires, Phys. Rev. B, 80, 014113 (2009). Full text
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
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
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
C. Tang and R. Ramprasad, Oxygen defect accumulation at Si:HfO2 interfaces, Appl. Phys. Lett., 92, 182908 (2008). Full text
C. Tang and R. Ramprasad, A study of Hf vacancies at Si:HfO2 heterojunctions, Appl. Phys. Lett., 92, 152911 (2008). Full text
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
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
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
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
T. Sadowski and R. Ramprasad, Stability and electronic structure of CdSe nanorods from first principles, Phys. Rev. B, 76, 235310 (2007). Full text
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
C. Tang and R. Ramprasad, Oxygen pressure dependence of HfO2 stoichiometry: An ab initio investigation, Appl. Phys. Lett., 91, 022904 (2007). Full text
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
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
N. Shi and R. Ramprasad, The intrinsic dielectric properties of phthalocyanine crystals: An ab initio investigation, Phys. Rev. B, 75, 155429 (2007). Full text
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
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

2004-2006

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

2000-2003

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

1993-1999

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
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
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
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
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
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
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
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
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
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

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

Presentations

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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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)
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).
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).
Lihua Chen, Joe Kern, Jordan Lightstone, Rampi Ramprasad, Data-assisted polymer retrosynthesis planning, ACS Fall Meeting 2021, Aug 22-26, 2021. (Oral presentation)
Christopher Kuenneth, and Rampi Ramprasad, Copolymer informatics with multi-task deep neural networks, ACS Fall Meeting 2021, August 22, 2021. (Oral presentation)
Christopher Kuenneth, and Rampi Ramprasad, Copolymer informatics with multi-task deep neural networks, ACS Fall Meeting 2021, August 23, 2021. (Sci-Mix poster presentation)
Lihua Chen, Joe Kern, Jordan Lightstone, Rampi Ramprasad, Machine-guided template-based polymer retrosynthesis planning, APS March Meeting 2021, March 1, 2021. (Oral presentation)
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)
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)
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)
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)
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)
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)
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)
Lihua Chen, Rampi Ramprasad, Polymer Informatics: Current status and Critical next steps, MS&T 2020, Nov.02 – Nov. 06 (Oral presentation).
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)
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)
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)
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)
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)
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)
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)
L. Chen, S. Venkatram, R. Ramprasad, “Electrochemical Stability Window of Polymeric Electrolytes”, 236th ECS meeting, Atlanta,Georgia, October 15,2019. (Oral presentation)
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)
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)
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)
Chiho Kim, Rampi Ramprasad, “Polymer Informatics: Past, Present, and Future”, A summer school of the BiGmax Network, Barcelona, September 12, 2019. (Oral presentation)
Huan Tran and Rampi Ramprasad, “Polymer Genome: An Informatics Platform for Rational Polymer Design”, TechConnect World, Boston, MA, June 18, 2019. ( Invited talk)
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)
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)
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)
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)
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
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
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
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
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
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
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
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
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
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
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
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.
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
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.
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.
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
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
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
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
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
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
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
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
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
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
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
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
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
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.
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.
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.
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.
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.
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.
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
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
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
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
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
L. H. Chen, First-principles study of aluminum-polyethylene interfaces, (Oral) IEEE Conference on Electrical Insulation and Dielectric Phenomena (CEIDP), Oct, 22, 2014
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
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
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
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
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
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
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
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
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
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
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
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
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
V. Sharma, G. Pilania, and R. Ramprasad, Exploration of the dopant chemical space in BaTiO3″, American Chemical Society Meeting, Indianapolis, IN, 2013
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
V. Botu, A.B. Mhadeshwar, R. Ramprasad, Surface Oxygen Chemistry of Undoped and Doped Ceria”, North American Catalysis Society, Louisville, KY, 2013
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
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
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
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
Satyesh K. Yadav and Ramamurthy Ramprasad, Epitaxial Strain Assisted Band Gap Modulation in Zn-based Semiconductor Nano-heterostructures”, Materials Research Society, Boston, Massachusetts, 2012
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
V. Sharma, G. Pilania and R. Ramprasad, Exploration of the Dopant Chemical Space in BaTiO3″, Materials Research Society, Boston, Massachusetts, 2012
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
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
V. Botu, A.B. Mhadeshwar, R. Ramprasad, Ceria Surface Phase Diagram from First Principles Computations”, Materials Research Society, Boston, Massachusetts, 2012
V. Botu, R. Ramprasad, A.B. Mhadeshwar, Surface Phase Equilibria of Ceria in an Oxygen Environment”, American Institute of Chemical Engineers, Pittsburg, Pennsylvania, 2012
G. Pilania and R. Ramprasad, Polarization, strain induced phase transitions and dielectric response in ultrathin PbTiO3 nanowires”, American Physical Society Meeting, Boston, Massachusetts, 2012
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
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
S. Yadav and R. Ramprasad, Band gap engineering of Zn based II-VI semiconductors through uniaxial strain, American Physical Society Meeting, Boston, Massachusetts, 2012.
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.
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.
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.
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.
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.
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.
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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