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Unveiling New Stable Manganese based Photoanode Materials via Theoretical High-throughput Screening and Experiments
With the increasing energy demand, developing renewable fuel production strategies such as photoelectrocatalytic hydrogen production is …
Juhwan Noh, Sungwon Kim, Geun Ho Gu, Aniketa Shinde, Lan Zhou, John M. Gregoire, Dionisios G. Vlachos
Last updated on Dec 29, 2025
DOI
Unveiling New Stable Manganese based Photoanode Materials via Theoretical High-throughput Screening and Experiments
Lattice Convolutional Neural Network Modeling of Adsorbate Coverage-Effects
Coverage effects, known also as lateral interactions, are often important in surface processes, but their study via exhaustive density …
Jonathan Lym, Geun Ho Gu, Yousung Jung, Dionisios G. Vlachos
DOI
Lattice Convolutional Neural Network Modeling of Adsorbate Coverage-Effects
Lattice Convolutional Neural Network Modeling of Adsorbate Coverage-Effects
Coverage effects, known also as lateral interactions, are often important in surface processes, but their study via exhaustive density …
Jonathan Lym, Geun Ho Gu, Yousung Jung, Dionisios G. Vlachos
Last updated on Dec 29, 2025
DOI
Lattice Convolutional Neural Network Modeling of Adsorbate Coverage-Effects
Machine learning for renewable energy materials
Achieving the 2016 Paris agreement goal of limiting global warming below 2 °C and securing a sustainable energy future require …
Geun Ho Gu, Juhwan Noh, Inkyung Kim, Yousung Jung
DOI
Machine learning for renewable energy materials
Machine learning for renewable energy materials
Achieving the 2016 Paris agreement goal of limiting global warming below 2 °C and securing a sustainable energy future require …
Geun Ho Gu, Juhwan Noh, Inkyung Kim, Yousung Jung
Last updated on Dec 29, 2025
DOI
Machine learning for renewable energy materials
Microkinetic modeling of aqueous phase biomass conversion: Application to ethylene glycol reforming
In this communication, we develop automatically a reaction network for ethylene glycol reforming on Pt. We employ a recently introduced …
Geun Ho Gu, Gerhard R. Wittreich, Dionisios G. Vlachos
DOI
Microkinetic modeling of aqueous phase biomass conversion: Application to ethylene glycol reforming
Microkinetic modeling of aqueous phase biomass conversion: Application to ethylene glycol reforming
In this communication, we develop automatically a reaction network for ethylene glycol reforming on Pt. We employ a recently introduced …
Geun Ho Gu, Gerhard R. Wittreich, Dionisios G. Vlachos
Last updated on Dec 29, 2025
DOI
Microkinetic modeling of aqueous phase biomass conversion: Application to ethylene glycol reforming
Thermochemistry of Gas-phase and Surface Species via LASSO-assisted Subgraph Selection
Graph theory-based regression techniques, such as group additivity, have widely been implemented for fast estimation of thermochemistry …
Geun Ho Gu, Petr Plechac, Dionisios G. Vlachos
DOI
Thermochemistry of Gas-phase and Surface Species via LASSO-assisted Subgraph Selection
Thermochemistry of Gas-phase and Surface Species via LASSO-assisted Subgraph Selection
Graph theory-based regression techniques, such as group additivity, have widely been implemented for fast estimation of thermochemistry …
Geun Ho Gu, Petr Plechac, Dionisios G. Vlachos
Last updated on Dec 29, 2025
DOI
Thermochemistry of Gas-phase and Surface Species via LASSO-assisted Subgraph Selection
Group Additivity for Aqueous Phase Thermochemical Properties of Alcohols on Pt(111)
Despite progress in theoretical tools, the influence of solvation in heterogeneous catalysis remains poorly understood and predicted …
Geun Ho Gu, Benjamin Schweitzer, Carine Michel, Stephan N. Steinmann, Philippe Sautet, Dionisios G. Vlachos
DOI