Search Results - "Kwon, Hyuna"

Spectroscopy-guided discovery of three-dimensional structures of disordered materials with diffusion models by Kwon, Hyuna, Hsu, Tim, Sun, Wenyu, Jeong, Wonseok, Aydin, Fikret, Chapman, James, Chen, Xiao, Lordi, Vincenzo, Carbone, Matthew R, Lu, Deyu, Zhou, Fei, Anh Pham, Tuan

“…Spectroscopy techniques such as x-ray absorption near edge structure (XANES) provide valuable insights into the atomic structures of materials, yet the inverse…”
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Tuning Metal–Dihydrogen Interaction in Metal–Organic Frameworks for Hydrogen Storage by Kwon, Hyuna, Jiang, De-en

“…Inspired by a recently reported metal–organic framework (MOF), V2Cl2.8(btdd) [H2btdd = bis­(1H-1,2,3-triazolo­[4,5-b],[4′,5′-i])­dibenzo­[1,4]­dioxin], that…”
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Degradation of Perfluoroalkyl Ether Carboxylic Acids with Hydrated Electrons: Structure–Reactivity Relationships and Environmental Implications by Bentel, Michael J, Yu, Yaochun, Xu, Lihua, Kwon, Hyuna, Li, Zhong, Wong, Bryan M, Men, Yujie, Liu, Jinyong

“…This study explores structure–reactivity relationships for the degradation of emerging perfluoroalkyl ether carboxylic acid (PFECA) pollutants with…”
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Predicting Complex Erosion Profiles in Steam Distribution Headers with Convolutional and Recurrent Neural Networks by Yang, Steve D., Ali, Zulfikhar A., Kwon, Hyuna, Wong, Bryan M.

“…The effects of erosion due to particle impingement continue to be of immense concern in various energy and technology industries. Brute force computational…”
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Indirect but Efficient: Laser-Excited Electrons Can Drive Ultrafast Polarization Switching in Ferroelectric Materials by Lian, Chao, Ali, Zulfikhar A, Kwon, Hyuna, Wong, Bryan M

“…To enhance the efficiency of next-generation ferroelectric (FE) electronic devices, new techniques for controlling ferroelectric polarization switching are…”
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Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations by Kwon, Hyuna, Kumar, Anshuman, Del Ben, Mauro, Wong, Bryan M.

“…Electron/hole transfer mechanisms in DNA and polynucleotide structures continue to garner considerable interest as emerging charge-transport systems and…”
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Bromonium-Mediated Electrochemical Synthesis of 3‑Pyridinol from Biomass-Derived Furfurylamine by Yan, Kaili, Kwon, Hyuna, Huddleston, Morgan, Jiang, De-en, Sun, Yujie

“…Electrocatalytic biomass valorization has attracted increasing interest over the years. Amongst many possible products from biomass upgrading,…”
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Photothermally Active Reduced Graphene Oxide/Bacterial Nanocellulose Composites as Biofouling-Resistant Ultrafiltration Membranes by Jiang, Qisheng, Ghim, Deoukchen, Cao, Sisi, Tadepalli, Sirimuvva, Liu, Keng-Ku, Kwon, Hyuna, Luan, Jingyi, Min, Yujia, Jun, Young-Shin, Singamaneni, Srikanth

“…Biofouling poses one of the most serious challenges to membrane technologies by severely decreasing water flux and driving up operational costs. Here, we…”
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Atomistic Insights into Material Chemistry: From First Principles to Machine Learning by Kwon, Hyuna

“…In the last few decades, with the increased water pollution and energy scarcity, there have been attempts to solve these issues by studying chemical reactions…”
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Predicting Complex Erosion Profiles in Steam Distribution Headers with Convolutional and Recurrent Neural Networks by Yang, Steve D., Ali, Zulfikhar A., Kwon, Hyuna, Wong, Bryan M.

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Nanoarchitectonics of Metal-Free Porous Polyketone as Photocatalytic Assemblies for Artificial Photosynthesis by Mondal, Sujan, Powar, Niket S, Paul, Ratul, Kwon, Hyuna, Das, Nitumani, Wong, Bryan M, In, Su-Il, Mondal, John

“…The main component of natural gas is methane, whose combustion contributes to global warming. As such, sustainable, energy-efficient, nonfossil-based methane…”
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Harnessing Semi-Supervised Machine Learning to Automatically Predict Bioactivities of Per- and Polyfluoroalkyl Substances (PFASs) by Kwon, Hyuna, Ali, Zulfikhar A., Wong, Bryan M.

“…Many per- and polyfluoroalkyl substances (PFASs) pose significant health hazards due to their bioactive and persistent bioaccumulative properties. However,…”
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Rerouting Pathways of Solid-State Ammonia Borane Energy Release by Biswas, Prithwish, Ghildiyal, Pankaj, Kwon, Hyuna, Wang, Haiyang, Alibay, Zaira, Xu, Feiyu, Wang, Yujie, Wong, Bryan M, Zachariah, Michael R

“…Ammonia borane (NH3BH3, AB) represents a promising energy-dense material for hydrogen storage and propulsion; however, its energy release mechanisms on…”
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Confinement Effects on Proton Transfer in TiO2 Nanopores from Machine Learning Potential Molecular Dynamics Simulations by Kwon, Hyuna, Calegari Andrade, Marcos F., Ardo, Shane, Esposito, Daniel V., Pham, Tuan Anh, Ogitsu, Tadashi

“…Improved understanding of proton transfer in nanopores is critical for a wide range of emerging applications, yet experimentally probing mechanisms and…”
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Confinement Effects on Proton Transfer in TiO 2 Nanopores from Machine Learning Potential Molecular Dynamics Simulations by Kwon, Hyuna, Calegari Andrade, Marcos F, Ardo, Shane, Esposito, Daniel V, Pham, Tuan Anh, Ogitsu, Tadashi

“…Improved understanding of proton transfer in nanopores is critical for a wide range of emerging applications, yet experimentally probing mechanisms and…”
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Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations by Yamijala, Sharma S. R. K. C, Kwon, Hyuna, Guo, Juchen, Wong, Bryan M

“…Multivalent batteries, such as magnesium-ion, calcium-ion, and zinc-ion batteries, have attracted significant attention as next-generation electrochemical…”
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Stability of Calcium Ion Battery Electrolytes: Predictions from Ab Initio Molecular Dynamics Simulations by Yamijala, Sharma S. R. K. C., Kwon, Hyuna, Guo, Juchen, Wong, Bryan M.

“…Multivalent batteries, such as magnesium-ion, calcium-ion, and zinc-ion batteries, have attracted significant attention as next-generation electrochemical…”
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Harnessing Neural Networks for Elucidating X‑ray Absorption Structure–Spectrum Relationships in Amorphous Carbon by Kwon, Hyuna, Sun, Wenyu, Hsu, Tim, Jeong, Wonseok, Aydin, Fikret, Sharma, Shubham, Meng, Fanchen, Carbone, Matthew R., Chen, Xiao, Lu, Deyu, Wan, Liwen F., Nielsen, Michael H., Pham, Tuan Anh

“…Improved understanding of structural and chemical properties through local experimental probes, such as X-ray absorption near-edge structure (XANES)…”
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Nanoarchitectonics of Metal-Free Porous Polyketone as Photocatalytic Assemblies for Artificial Photosynthesis by Mondal, Sujan, Powar, Niket S., Paul, Ratul, Kwon, Hyuna, Das, Nitumani, Wong, Bryan M., In, Su-Il, Mondal, John

“…Not provided…”
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A Machine Learning Approach for Predicting Defluorination of Per- and Polyfluoroalkyl Substances (PFAS) for Their Efficient Treatment and Removal by Raza, Akber, Bardhan, Sharmistha, Xu, Lihua, Yamijala, Sharma S. R. K. C, Lian, Chao, Kwon, Hyuna, Wong, Bryan M

“…We present the first application of machine learning on per- and polyfluoroalkyl substances (PFAS) for predicting and rationalizing carbon–fluorine (C–F) bond…”
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