publications
An up-to-date list is available on Google Scholar.
** Denotes co-first authorships.
** Denotes co-first authorships.
2024
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Unveiling Competitive Adsorption Mechanisms in TiO2 Photocatalysis Through Machine Learning-Accelerated Molecular Dynamics, DFT, and Experimental MethodsACS Applied Materials & Interfaces, 2024 -
Bromine Incorporation Affects Phase Transformations and Thermal Stability of Lead Halide PerovskitesJournal of the American Chemical Society, 2024 -
Early-Cycle Internal Impedance Enables ML-Based Battery Cycle Life Predictions Across ManufacturersarXiv, 2024 -
Atomistic Modeling and Machine Learning for the Rational Design of Organic Energy Storage MaterialsGeorgia Institute of Technology, 2024
2023
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Dual-Light Emitting 3D Encryption with Printable Fluorescent-Phosphorescent Metal-Organic FrameworksLight: Science & Applications, 2023 -
Selective Heating Effect of Microwave Irradiation on a Binary Mixture of Water and Polyethylene Oxide: Molecular Dynamics Simulation ApproachPhysical Chemistry Chemical Physics, 2023 -
Optimal High-Throughput Virtual Screening Pipeline for Efficient Selection of Redox-Active Organic MaterialsiScience, 2023 -
Steric Effects in Ruddlesden-Popper Blue Perovskites for High Quantum EfficiencyAdvanced Optical Materials, 2023
2022
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Covalent Organic Frameworks: Design and Applications in Electrochemical Energy Storage DevicesInfoMat, 2022 -
Carbon Quantum Dot Modified Reduced Graphene Oxide Framework for Improved Alkali Metal Ion Storage PerformanceSmall, 2022 -
Practicality Assessment: Temperature-Governed Performance of CO2-Containing Li–O2 BatteriesChemical Engineering Journal, 2022
2021
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Lead-Free Halide Double Perovskites: Toward Stable and Sustainable Optoelectronic DevicesMaterials Today, 2021 -
DFT–Machine Learning Approach for Accurate Prediction of pK(a)Journal of Physical Chemistry A, 2021 -
Spectral Instability of Layered Mixed Halide Perovskites Results from Anion Phase Redistribution and Selective Hole InjectionACS Nano, 2021
2020
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Molecular Structure–Redox Potential Relationship for Organic Electrode Materials: Density Functional Theory–Machine Learning ApproachMaterials Today Energy, 2020
2018
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Application of DFT-Based Machine Learning for Developing Molecular Electrode Materials in Li-Ion BatteriesRSC Advances, 2018 -
Density Functional Theory–Machine Learning Approach to Analyze the Bandgap of Elemental Halide Perovskites and Ruddlesden–Popper PhasesChemPhysChem, 2018
