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Toward Recyclable Polymers: Ring-Opening Polymerization Enthalpy from First-Principles, J. Phys. Chem. Lett. 13, 4778-4785 (2022)   ARTICLE   Data    
Novel high voltage polymer insulators using computational and data-driven techniques, J. Chem. Phys. 154, 174906 (2021)., J. Chem. Phys. 154, 174906 (2021)   ARTICLE   Data    
Polymer Informatics with Multi-Task Learning, Patterns 2, 100238, 2021   ARTICLE   Data    
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, 124, 45, 9496-9502   ARTICLE   VaspData    
Search for Ferroelectric Binary Oxides: Chemical and Structural Space Exploration Guided by Group Theory and Computations, Chem. Mater. 2020, 32, 9, 3823-3832   VaspData    
A charge density prediction model for hydrocarbons using neural networks, Mach. Learn.: Sci. Technol. 1, 025003 (2020)   ARTICLE   VaspData    
Machine Learning Models for the Prediction of Energy, Forces, and Stresses for Platinum, Comput. Mat. Sci. 174, 109483 (2020)   ARTICLE   CIF   VaspData  
Iterative-Learning Strategy for the Development of Application-Specific Atomistic Force Fields, J. Phys. Chem. C 123, 20715 (2019)   ARTICLE   Al Data   Cu Data   Al&Cu FF
Electrochemical Stability Window of Polymeric Electrolytes, Chem. Mater 31, 4598 (2019)   ARTICLE   CIF    
General Atomic Neighborhood Fingerprint for Machine Learning-Based Methods, J. Phys. Chem. C (2019)   ARTICLE   VaspData    
Multi-fidelity Information Fusion with Machine Learning: A Case Study of Dopant Formation Energies in Hafnia, ACS Applied Materials & Interfaces (2019)   ARTICLE   VaspData   CSV  
Solving the electronic structure problem with machine learning, npj Computational Materials 22 (2019).   ARTICLE   VaspData    
A comprehensive computational study of adatom diffusion on the aluminum (100) surface, Comput. Mat. Sci. 137, 353 (2019).   ARTICLE   VaspData    
Effect of Crystallinity on Li Adsorption in Polyethylene Oxide, Chem. Mater., 30, 8804 (2018).   ARTICLE   CIF    
Electronic Structure of Polymer Dielectrics: The Role of Chemical and Morphological Complexity, Chem. Mater., 30, 7699 (2018).   ARTICLE   CIF    
Dopants Promoting Ferroelectricity in Hafnia: Insights from a comprehensive Chemical Space Exploration, Chem. Mater. 29, 9102 (2017).   ARTICLE   CIF    
A Universal Strategy for the Creation of Machine Learning-based Atomistic Force Fields, npj Comput. Mat. 3, 37 (2017).   ARTICLE   OUTCAR    
Electronic Structure of Polyethylene: Role of Chemical, Morphological and Interfacial Complexity, Sci. Rep. 7, 6128 (2017).   ARTICLE   CIF    
First principles study of Cr poisoning in solid oxide fuel cell cathodes: Application to (La,Sr)CoO3, Comput. Mat. Sci. 137, 6 (2017).   ARTICLE   CIF    
A hybrid organic-inorganic perovskite dataset, Sci. Data 4, 170057 (2017).   ARTICLE   CIF    
Machine Learning Force Fields: Construction, Validation, and Outlook, J. Phys. Chem. C, 121 (1), 511 (2017).   ARTICLE   OUTCAR    
Dopants in Lanthanum Manganite: Insights from First-Principles Chemical Space Exploration, J. Phys. Chem. C, 120, 22126 (2016).   ARTICLE   CIF    
Machine Learning Assisted Predictions of Intrinsic Dielectric Breakdown Strength of ABX3 Perovskites, J. Phys. Chem. C, 120, 14575 (2016).   ARTICLE   CIF    
Stabilization of metastable phases in hafnia owing to surface energy effects, Appl. Phys. Lett. 108, 172902 (2016).   ARTICLE   CIF    
From Organized High-throughput Data to Phenomenological Theory: The Example of Dielectric Breakdown, Chem. Mater., 28, 1304 (2016).   ARTICLE   CIF    
Layered structures of organic/inorganic hybrid halide perovskites, Phys. Rev. B, 93, 094105 (2016).   ARTICLE   CIF    
A polymer dataset for accelerated property prediction and design, Sci. Data, 3, 160012 (2016).   ARTICLE   CIF    
Pathways towards ferroelectricity in hafnia, Phys. Rev. B. 90, 064111 (2014).   ARTICLE   CIF    

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