Search Results - "Gillis, Ryan J."

Temperature‐dependent vapor–liquid equilibria and solvation free energy estimation from minimal data by Chung, Yunsie, Gillis, Ryan J., Green, William H.

“…We present a new strategy to estimate the temperature‐dependent vapor–liquid equilibria and solvation free energies of dilute neutral molecules based on only…”
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Thermochemical production of hydrogen from hydrogen sulfide with iodine thermochemical cycles by Gillis, Ryan J., Al-Ali, Khalid, Green, William H.

“…With the goal of eventually developing a replacement for the Claus process that also produces H2, we have explored the possibility of decomposing hydrogen…”
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RMG Database for Chemical Property Prediction by Johnson, Matthew S., Dong, Xiaorui, Grinberg Dana, Alon, Chung, Yunsie, Farina, David, Gillis, Ryan J., Liu, Mengjie, Yee, Nathan W., Blondal, Katrin, Mazeau, Emily, Grambow, Colin A., Payne, A. Mark, Spiekermann, Kevin A., Pang, Hao-Wei, Goldsmith, C. Franklin, West, Richard H., Green, William H.

“…The Reaction Mechanism Generator (RMG) database for chemical property prediction is presented. The RMG database consists of curated datasets and estimators for…”
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Scalability strategies for automated reaction mechanism generation by Jocher, Agnes, Vandewiele, Nick M., Han, Kehang, Liu, Mengjie, Gao, Connie W., Gillis, Ryan J., Green, William H.

“…•Parallel computing for reaction generation and chemical data computation allows for new opportunities in detailed modeling of diverse real-world…”
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Thermochemistry Prediction and Automatic Reaction Mechanism Generation for Oxygenated Sulfur Systems: A Case Study of Dimethyl Sulfide Oxidation by Gillis, Ryan J., Green, William H.

“…Automatic mechanism generation is a powerful approach to understanding complex chemical mechanisms. Here we describe the expansion of an open source mechanism…”
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Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software by Dana, Alon Grinberg, Johnson, Matthew S., Allen, Joshua W., Sharma, Sandeep, Raman, Sumathy, Liu, Mengjie, Gao, Connie W., Grambow, Colin A., Goldman, Mark J., Ranasinghe, Duminda S., Gillis, Ryan J., Payne, A. Mark, Li, Yi‐Pei, Dong, Xiaorui, Spiekermann, Kevin A., Wu, Haoyang, Dames, Enoch E., Buras, Zachary J., Vandewiele, Nick M., Yee, Nathan W., Merchant, Shamel S., Buesser, Beat, Class, Caleb A., Goldsmith, Franklin, West, Richard H., Green, William H.

“…The open‐source statistical mechanics software described here, Arkane–Automated Reaction Kinetics and Network Exploration–facilitates computations of…”
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H 2 Generation from H 2 O and H 2 S through an Iodine Cycle by Gillis, Ryan J., Lolur, Phalgun, Green, William H.

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Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software by Dana, Alon Grinberg, Johnson, Matthew S., Allen, Joshua W., Sharma, Sandeep, Raman, Sumathy, Liu, Mengjie, Gao, Connie W., Grambow, Colin A., Goldman, Mark J., Ranasinghe, Duminda S., Gillis, Ryan J., Payne, A. Mark, Li, Yi‐Pei, Dong, Xiaorui, Spiekermann, Kevin A., Wu, Haoyang, Dames, Enoch E., Buras, Zachary J., Vandewiele, Nick M., Yee, Nathan W., Merchant, Shamel S., Buesser, Beat, Class, Caleb A., Goldsmith, Franklin, West, Richard H., Green, William H.

“…Abstract The open‐source statistical mechanics software described here, Arkane–Automated Reaction Kinetics and Network Exploration–facilitates computations of…”
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H2 Generation from H2O and H2S through an Iodine Cycle by Gillis, Ryan J, Lolur, Phalgun, Green, William H

“…During an investigation of thermochemical methods of H2 generation from H2S, we observed the formation of unexpected products according to the reaction, H2S +…”
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