Search Results - "Yonge, Adam"

Prediction of Transition-State Energies of Hydrodeoxygenation Reactions on Transition-Metal Surfaces Based on Machine Learning by Abdelfatah, Kareem, Yang, Wenqiang, Vijay Solomon, Rajadurai, Rajbanshi, Biplab, Chowdhury, Asif, Zare, Mehdi, Kundu, Subrata Kumar, Yonge, Adam, Heyden, Andreas, Terejanu, Gabriel

“…Computational catalyst discovery involves identification of a meaningful model and suitable descriptors that determine the catalyst properties. We study the…”
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TAPsolver: A Python package for the simulation and analysis of TAP reactor experiments by Yonge, Adam, Kunz, M. Ross, Batchu, Rakesh, Fang, Zongtang, Issac, Tobin, Fushimi, Rebecca, Medford, Andrew J.

“…•An open-source framework for simulation and fitting of micro-kinetic models to TAP data.•Code is used to extract kinetic parameters from experimental CO…”
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Data driven reaction mechanism estimation via transient kinetics and machine learning by Kunz, M. Ross, Yonge, Adam, Fang, Zongtang, Batchu, Rakesh, Medford, Andrew J., Constales, Denis, Yablonsky, Gregory, Fushimi, Rebecca

“…•Reaction mechanism characterization via experimental transient kinetic measurements.•Integration of well-defined reactor physics and machine…”
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Theoretical Investigation of Solvent Effects on the Hydrodeoxygenation of Propionic Acid over a Ni(111) Catalyst Model by Zare, Mehdi, Solomon, Rajadurai Vijay, Yang, Wenqiang, Yonge, Adam, Heyden, Andreas

“…The effect of two solvents, liquid water and 1,4-dioxane, has been studied from first-principles on the hydrodeoxygenation of propionic acid over a Ni(111)…”
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Computational Investigation of the Catalytic Hydrodeoxygenation of Propanoic Acid over a Cu(111) Surface by Rajbanshi, Biplab, Yang, Wenqiang, Yonge, Adam, Kundu, Subrata Kumar, Fricke, Charles, Heyden, Andreas

“…Cu-based alloy catalysts have recently been investigated experimentally for the hydrodeoxygenation (HDO) of biomass-derived organic acids. Here, the HDO of…”
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Computational Investigation of the Catalytic Hydrodeoxygenation of Propanoic Acid over a Cu(111) Surface by Rajbanshi, Biplab, Yang, Wenqiang, Yonge, Adam, Kundu, Subrata Kumar, Fricke, Charles, Heyden, Andreas

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Model-Based Design of Experiments for Temporal Analysis of Products (TAP): A Simulated Case Study in Oxidative Propane Dehydrogenation by Yonge, Adam, Gusmão, Gabriel S., Fushimi, Rebecca, Medford, Andrew J.

“…Temporal analysis of products (TAP) reactors enable experiments that probe numerous kinetic processes within a single set of experimental data through…”
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Internal calibration of transient kinetic data via machine learning by Kunz, M. Ross, Yonge, Adam, He, Xiaolong, Batchu, Rakesh, Fang, Zongtang, Wang, Yixiao, Yablonsky, Gregory S., Medford, Andrew J., Fushimi, Rebecca R.

“…The temporal analysis of products (TAP) reactor provides a vast amount of transient kinetic information that may be used to describe a variety of chemical…”
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Quantifying the impact of temporal analysis of products reactor initial state uncertainties on kinetic parameters by Yonge, Adam, Kunz, M. Ross, Gusmao, Gabriel S., Fang, Zongtang, Batchu, Rakesh, Fushimi, Rebecca R., Medford, Andrew J.

“…The temporal analysis of products (TAP) reactor, a transient kinetic tool, provides users with information as the catalyst state evolves. However, the state of…”
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Quantifying the impact of temporal analysis of products reactor initial state uncertainties on kinetic parameters by Yonge, Adam, Gusmão, Gabriel S., Batchu, Rakesh, Kunz, M. Ross, Fang, Zongtang, Fushimi, Rebecca, Medford, Andrew J.

“…The temporal analysis of products (TAP) reactor provides a route to extract intrinsic kinetics from transient measurements. Current TAP uncertainty…”
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Model-based design of temporal analysis of products (TAP) reactors: A simulated case study in oxidative propane dehydrogenation by Yonge, Adam C, Gusmão, Gabriel S, Fushimi, Rebecca, Medford, A. J

“…Temporal analysis of products (TAP) reactors enable experiments that probe numerous kinetic processes within a single set of experimental data through…”
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Data Driven Reaction Mechanism Estimation via Transient Kinetics and Machine Learning by Kunz, M. Ross, Yonge, Adam, Fang, Zongtang, Medford, Andrew J, Constales, Denis, Yablonsky, Gregory, Fushimi, Rebecca

“…Understanding the set of elementary steps and kinetics in each reaction is extremely valuable to make informed decisions about creating the next generation of…”
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A Priori Calibration of Transient Kinetics Data via Machine Learning by Kunz, M. Ross, Yonge, Adam, Batchu, Rakesh, Fang, Zongtang, Wang, Yixiao, Yablonsky, Gregory, Medford, Andrew J, Fushimi, Rebecca

“…The temporal analysis of products reactor provides a vast amount of transient kinetic information that may be used to describe a variety of chemical features…”
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TAPsolver: A Python package for the simulation and analysis of TAP reactor experiments by Yonge, Adam, Kunz, M. Ross, Batchu, Rakesh, Fang, Zongtang, Issac, Tobin, Fushimi, Rebecca, Medford, Andrew J

“…An open-source, Python-based Temporal Analysis of Products (TAP) reactor simulation and processing program is introduced. TAPsolver utilizes algorithmic…”
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