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Activity Trends of Methane Oxidation Catalysts under Emission Conditions
The emission of unburnt exhaust methane from the natural gas-based combustion engines is an important source of greenhouse gas to …
Gi Joo Bang, Geun Ho Gu, Juhwan Noh, Yousung Jung
DOI
Activity Trends of Methane Oxidation Catalysts under Emission Conditions
Perovskite Synthesizability using Graph Neural Networks
Perovskite is an important material type in geophysics and for technologically important applications. However, the number of synthetic …
Geun Ho Gu, Jidon Jang, Juhwan Noh, Aron Walsh, Yousung Jung
DOI
Perovskite Synthesizability using Graph Neural Networks
Automated Exploitation of the Big Configuration Space of Large Adsorbates on Transition Metals Reveals Chemistry Feasibility
Mechanistic understanding of large molecule conversion and the discovery of suitable heterogeneous catalysts have been lagging due to …
Geun Ho Gu, Miriam Lee, Yousung Jung, Dionisios G. Vlachos
DOI
Automated Exploitation of the Big Configuration Space of Large Adsorbates on Transition Metals Reveals Chemistry Feasibility
Bimetallic Gold–Silver Nanostructures Drive Low Overpotentials for Electrochemical Carbon Dioxide Reduction
Alloy formation is an advanced approach to improve desired properties that the monoelements cannot achieve. Alloys are usually designed …
Joon Woo Park, Woong Choi, Juhwan Noh, Woonghyeon Park, Geun Ho Gu, Jonghyeok Park, Yousung Jung, Hyunjoon Song
DOI
Bimetallic Gold–Silver Nanostructures Drive Low Overpotentials for Electrochemical Carbon Dioxide Reduction
Uncertainty Quantification and Error Propagation in the Enthalpy and Entropy of Surface Reactions Arising from a Single DFT Functional
Accounting for parametric uncertainty in models is essential for quantifying the models’ predictive ability. Recently, approaches have …
Gerhard R. Wittreich, Geun Ho Gu, Daniel J. Robinson, Markos A. Katsoulakis, Dionisios G. Vlachos
DOI
Uncertainty Quantification and Error Propagation in the Enthalpy and Entropy of Surface Reactions Arising from a Single DFT Functional
Understanding Potential-dependent Competition Between Electrocatalytic Dinitrogen and Proton Reduction Reactions
A key challenge to realizing practical electrochemical N2 reduction reaction (NRR) is the decrease in the NRR activity before reaching …
Changhyeok Choi, Geun Ho Gu, Juhwan Noh, Hyun S. Park, Yousung Jung
DOI
Understanding Potential-dependent Competition Between Electrocatalytic Dinitrogen and Proton Reduction Reactions
Predicting Potentially Hazardous Chemical Reactions Using Explainable Neural Network
Predicting potentially dangerous chemical reactions is a critical task for laboratory safety. However, a traditional experimental …
Juhwan Kim, Geun Ho Gu, Juhwan Noh, Seongun Kim, Suji Gim, Jaesik Choi, Yousung Jung
DOI
Predicting Potentially Hazardous Chemical Reactions Using Explainable Neural Network
Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation
The extraordinary mass activity of jagged Pt nanowires can substantially improve the economics of the hydrogen evolution reaction …
Geun Ho Gu, Juhyung Lim, Chengzhang Wan, Tao Cheng, Heting Pu, Sungwon Kim, Juhwan Noh, Changhyeok Choi, Juhwan Kim, William A. Goddard III, Xiangfeng Duan, Yousung Jung
DOI
Autobifunctional Mechanism of Jagged Pt Nanowires for Hydrogen Evolution Kinetics via End-to-End Simulation
Highly Stable Two-Dimensional Bismuth Metal-organic Frameworks for Efficient Electrochemical Reduction of CO2
We report a unique 2D bismuth metal-organic framework (Bi-MOF) that possesses permanent accessible porosity for efficient …
Fang Li, Geun Ho Gu, Changhyeok Choi, Praveen Kolla, Song Hong, Tai-Sing Wu, Yun-Liang Soo, Justus Masa, Sanjeev Mukerjee, Yousung Jung, Jieshan Qiu, Zhenyu Sun
DOI
Highly Stable Two-Dimensional Bismuth Metal-organic Frameworks for Efficient Electrochemical Reduction of CO2
Structure-Based Synthesizability Prediction of Crystals Using Partially Supervised Learning
Predicting the synthesizability of inorganic materials is one of the major challenges in accelerated material discovery. A widely …
Jidon Jang, Geun Ho Gu, Juhwan Noh, Juhwan Kim, Yousung Jung
DOI
Structure-Based Synthesizability Prediction of Crystals Using Partially Supervised Learning