Search Results - "Vermeire, Florence H"

Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures by Vermeire, Florence H., Chung, Yunsie, Green, William H.

“…The solubility of organic molecules is crucial in organic synthesis and industrial chemistry; it is important in the design of many phase separation and…”
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Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy by Chung, Yunsie, Vermeire, Florence H, Wu, Haoyang, Walker, Pierre J, Abraham, Michael H, Green, William H

“…We present a group contribution method (SoluteGC) and a machine learning model (SoluteML) to predict the Abraham solute parameters, as well as a machine…”
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Characterizing Uncertainty in Machine Learning for Chemistry by Heid, Esther, McGill, Charles J., Vermeire, Florence H., Green, William H.

“…Characterizing uncertainty in machine learning models has recently gained interest in the context of machine learning reliability, robustness, safety, and…”
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Chemprop: A Machine Learning Package for Chemical Property Prediction by Heid, Esther, Greenman, Kevin P., Chung, Yunsie, Li, Shih-Cheng, Graff, David E., Vermeire, Florence H., Wu, Haoyang, Green, William H., McGill, Charles J.

“…Deep learning has become a powerful and frequently employed tool for the prediction of molecular properties, thus creating a need for open-source and versatile…”
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Experimental and modeling study of the pyrolysis and combustion of dimethoxymethane by Vermeire, Florence H., Carstensen, Hans-Heinrich, Herbinet, Olivier, Battin-Leclerc, Frédérique, Marin, Guy B., Van Geem, Kevin M.

“…The pyrolysis and low- to intermediate temperature oxidation chemistry of dimethoxymethane (DMM), the simplest oxymethylene ether, is studied theoretically and…”
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Analytics Driving Kinetics: Advanced Mass Spectrometric Characterization of Petroleum Products by Bojkovic, Aleksandar, Vermeire, Florence H, Kuzmanović, Maja, Dao Thi, Hang, Van Geem, Kevin M

“…The current state-of-the-art analysis techniques for petroleum fractions has progressed substantially during the past decade. This has helped to further…”
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ConfSolv: Prediction of Solute Conformer-Free Energies across a Range of Solvents by Pattanaik, Lagnajit, Menon, Angiras, Settels, Volker, Spiekermann, Kevin A., Tan, Zipei, Vermeire, Florence H., Sandfort, Frederik, Eiden, Philipp, Green, William H.

“…Predicting Gibbs free energy of solution is key to understanding the solvent effects on thermodynamics and reaction rates for kinetic modeling. Accurately…”
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Autonomous, multiproperty-driven molecular discovery: From predictions to measurements and back by Koscher, Brent A, Canty, Richard B, McDonald, Matthew A, Greenman, Kevin P, McGill, Charles J, Bilodeau, Camille L, Jin, Wengong, Wu, Haoyang, Vermeire, Florence H, Jin, Brooke, Hart, Travis, Kulesza, Timothy, Li, Shih-Cheng, Jaakkola, Tommi S, Barzilay, Regina, Gómez-Bombarelli, Rafael, Green, William H, Jensen, Klavs F

“…A closed-loop, autonomous molecular discovery platform driven by integrated machine learning tools was developed to accelerate the design of molecules with…”
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Detailed Kinetic Modeling for the Pyrolysis of a Jet A Surrogate by Vermeire, Florence H, Aravindakshan, Syam Ukkandath, Jocher, Agnes, Liu, Mengjie, Chu, Te-Chun, Hawtof, Ryan E, Van de Vijver, Ruben, Prendergast, Matthew B, Van Geem, Kevin M, Green, William H

“…Fuel microchannels for regenerative cooling are receiving increasing attention in advanced aviation technologies. Those microchannels allow heat integration…”
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Experimental and kinetic modeling study of the pyrolysis and oxidation of diethylamine by Pappijn, Cato A.R., Vin, Nicolas, Vermeire, Florence H., Van de Vijver, Ruben, Herbinet, Olivier, Battin-Leclerc, Frédérique, Reyniers, Marie-Françoise, Marin, Guy B., Van Geem, Kevin M.

“…•First detailed experimental datasets for diethylamine pyrolysis and oxidation.•Ab initio derived thermochemistry and kinetics for nitrogen species and…”
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The thermal decomposition of furfural: molecular chemistry unraveled by Vermeire, Florence H., Carstensen, Hans-Heinrich, Herbinet, Olivier, Battin-Leclerc, Frédérique, Marin, Guy B., Van Geem, Kevin M.

“…The thermal decomposition of furfural is investigated experimentally and through theoretical calculations at the CBS-QB3 level of theory. Furfural is a major…”
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Experimental and kinetic modeling study of the pyrolysis and oxidation of 1,5-hexadiene: The reactivity of allylic radicals and their role in the formation of aromatics by Vermeire, Florence H., De Bruycker, Ruben, Herbinet, Olivier, Carstensen, Hans-Heinrich, Battin-Leclerc, Frédérique, Marin, Guy B., Van Geem, Kevin M.

“…•New experimental datasets for 1,5-hexadiene pyrolysis and oxidation at 500–1100K.•Detailed kinetic model predicts experimental mole fractions including…”
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Experimental and Kinetic Modeling Study of Cyclohexane Pyrolysis by Khandavilli, Muralikrishna V, Djokic, Marko, Vermeire, Florence H, Carstensen, Hans-Heinrich, Van Geem, Kevin M, Marin, Guy B

“…The pyrolysis of undiluted cyclohexane has been studied in a continuous flow tubular reactor at temperatures from 913 to 1073 K and inlet feed flow rates in…”
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Bond additivity corrections for CBS‐QB3 calculated standard enthalpies of formation of H, C, O, N, and S containing species by Pappijn, Cato A.R., Vermeire, Florence H., Van de Vijver, Ruben, Reyniers, Marie‐Françoise, Marin, Guy B., Van Geem, Kevin M.

“…A prerequisite for the generation of detailed fundamental kinetic models is the availability of accurate thermodynamic properties. To address the scarcity of…”
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Group additive modeling of cyclopentane pyrolysis by Khandavilli, Muralikrishna V., Vermeire, Florence H., Van de Vijver, Ruben, Djokic, Marko, Carstensen, Hans-Heinrich, Van Geem, Kevin M., Marin, Guy B.

“…The pyrolysis of cyclopentane is not well established although it is an abundant compound in typical naphtha feedstocks and can be considered a model compound…”
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Steam cracking of bio-derived normal and branched alkanes: Influence of branching on product distribution and formation of aromatics by De Bruycker, Ruben, Amghizar, Ismaël, Vermeire, Florence H., Nyman, Tomi, Hakola, Maija, Van Geem, Kevin M.

“…•Steam cracking of bio-derived normal and branched alkanes results in higher olefin yields compared to traditional fossil feedstocks.•The catalytic…”
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QUANTIS: Data quality assessment tool by clustering analysis by Symoens, Steffen H., Aravindakshan, Syam Ukkandath, Vermeire, Florence H., De Ras, Kevin, Djokic, Marko R., Marin, Guy B., Reyniers, Marie‐Françoise, Van Geem, Kevin M.

“…Automatically generated kinetic networks are ideally validated against a large set of accurate, reproducible, and easy‐to‐model experimental data. However,…”
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Transfer learning for solvation free energies: From quantum chemistry to experiments by Vermeire, Florence H., Green, William H.

“…Data scarcity, bias, and experimental noise are all frequently encountered problems in the application of deep learning to chemical and material science…”
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Property prediction of fuel mixtures using pooled graph neural networks by Leenhouts, Roel J., Larsson, Tara, Verhelst, Sebastian, Vermeire, Florence H.

“…Renewable fuels offer a sustainable option for engine applications where electrification is more challenging, or not possible. To evaluate the potential of…”
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Challenges and opportunities of light olefin production via thermal and catalytic pyrolysis of end-of-life polyolefins: Towards full recyclability by Abbas-Abadi, Mehrdad Seifali, Ureel, Yannick, Eschenbacher, Andreas, Vermeire, Florence H., Varghese, Robin John, Oenema, Jogchum, Stefanidis, Georgios D., Van Geem, Kevin M.

“…Is full recyclability of polyolefins via chemical recycling a dream, or can it become a reality? The main problem in recycling plastic waste is that its…”
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