Search Results - "GOLDSMITH, C."

Theory-Based Mechanism for Fluoromethane Combustion I: Thermochemistry and Abstraction Reactions by Sharma, Siddha, Abeywardane, Kento, Goldsmith, C. Franklin

“…A new detailed chemical kinetic mechanism is presented for small fluorinated hydrocarbons. Ab initio electronic structure theory is used to provide heats of…”
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Linking Experimental and Ab Initio Thermochemistry of Adsorbates with a Generalized Thermochemical Hierarchy by Kreitz, Bjarne, Abeywardane, Kento, Goldsmith, C. Franklin

“…Enthalpies of formation of adsorbates are crucial parameters in the microkinetic modeling of heterogeneously catalyzed reactions since they quantify the…”
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Predictive kinetics for the thermal decomposition of RDX by Chen, Xi, Franklin Goldsmith, C.

“…The application of Variable Reaction Coordinate Transition State Theory for an energetic material is presented. The homolysis of the N–N bond in RDX is…”
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Challenges of developing and conducting clinical trials in rare disorders by Kempf, Lucas, Goldsmith, Jonathan C., Temple, Robert

“…Rare disease drug development is a rapidly expanding field. Clinical researchers in rare diseases face many challenges when conducting trials in small…”
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Accelerating Variational Transition State Theory via Artificial Neural Networks by Chen, Xi, Goldsmith, C. Franklin

“…An application of atomistic machine learning for variational transition state theory is presented. The rate constants for various radical–radical reactions are…”
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Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation by Liu, Mengjie, Grinberg Dana, Alon, Johnson, Matthew S, Goldman, Mark J, Jocher, Agnes, Payne, A. Mark, Grambow, Colin A, Han, Kehang, Yee, Nathan W, Mazeau, Emily J, Blondal, Katrin, West, Richard H, Goldsmith, C. Franklin, Green, William H

“…In chemical kinetics research, kinetic models containing hundreds of species and tens of thousands of elementary reactions are commonly used to understand and…”
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A Theoretical and Computational Analysis of the Methyl-Vinyl + O2 Reaction and Its Effects on Propene Combustion by Chen, Xi, Goldsmith, C. Franklin

“…A detailed analysis of the reaction of CH3CCH2 and CH3CHCH with molecular oxygen is presented. The C3H5O2 potential energy surface was characterized using a…”
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Database of Small Molecule Thermochemistry for Combustion by Goldsmith, C. Franklin, Magoon, Gregory R, Green, William H

“…High-accuracy ab initio thermochemistry is presented for 219 small molecules relevant in combustion chemistry, including many radical, biradical, and triplet…”
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Automated Generation of Microkinetics for Heterogeneously Catalyzed Reactions Considering Correlated Uncertainties by Kreitz, Bjarne, Lott, Patrick, Studt, Felix, Medford, Andrew J., Deutschmann, Olaf, Goldsmith, C. Franklin

“…The study presents an ab‐initio based framework for the automated construction of microkinetic mechanisms considering correlated uncertainties in all energetic…”
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Accurate Prediction of Bond Dissociation Energies and Barrier Heights for High-Energy Caged Nitro and Nitroamino Compounds Using a Coupled Cluster Theory by Kiselev, Vitaly G, Goldsmith, C. Franklin

“…Highly accurate theoretical values of bond energies and activation barriers of primary decomposition reactions are crucial for reliable predictions of thermal…”
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Accurate Thermochemistry of Novel Energetic Fused Tricyclic 1,2,3,4-Tetrazine Nitro Derivatives from Local Coupled Cluster Methods by Kiselev, Vitaly G, Goldsmith, C. Franklin

“…Highly accurate theoretical values of formation enthalpies and bond energies are crucial for reliable predictions of performance and detonation-related…”
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High-Dimensional Neural Network Potentials for Accurate Prediction of Equation of State: A Case Study of Methane by Abedi, Mostafa, Behler, Jörg, Goldsmith, C. Franklin

“…Machine learning-based interatomic potentials, such as those provided by neural networks, are increasingly important in molecular dynamics simulations. In the…”
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Evaluation of on-site biological treatment for landfill leachates and its impact: A size distribution study by Zhao, Renzun, Novak, John T., Goldsmith, C. Douglas

“…A cost effective and widely applied approach for landfill leachate disposal is to discharge it to a municipal wastewater treatment plant (WWTP). The…”
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Gold Nanoparticles in Biology: Beyond Toxicity to Cellular Imaging by Murphy, Catherine J, Gole, Anand M, Stone, John W, Sisco, Patrick N, Alkilany, Alaaldin M, Goldsmith, Edie C, Baxter, Sarah C

“…Gold, enigmatically represented by the target-like design of its ancient alchemical symbol, has been considered a mystical material of great value for…”
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Temperature and Pressure-Dependent Rate Coefficients for the Reaction of Vinyl Radical with Molecular Oxygen by Goldsmith, C. Franklin, Harding, Lawrence B, Georgievskii, Yuri, Miller, James A, Klippenstein, Stephen J

“…State-of-the-art calculations of the C2H3O2 potential energy surface are presented. A new method is described for computing the interaction potential for R +…”
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Application of Fenton’s reagent as a polishing step for removal of UV quenching organic constituents in biologically treated landfill leachates by Gupta, Abhinav, Zhao, Renzun, Novak, John T., Douglas Goldsmith, C.

“…•Fractionation of Fenton’s reagent polished biologically treated landfill leachates.•Optimum pH for Fenton’s treatment of landfill leachates from 3.0 to…”
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Estimating Free Energy Barriers for Heterogeneous Catalytic Reactions with Machine Learning Potentials and Umbrella Integration by Stocker, Sina, Jung, Hyunwook, Csányi, Gábor, Goldsmith, C. Franklin, Reuter, Karsten, Margraf, Johannes T.

“…Predicting the rate constants of elementary reaction steps is key for the computational modeling of catalytic processes. Within transition state theory (TST),…”
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Shock Tube Laser Schlieren Study of the Pyrolysis of Isopropyl Nitrate by Fuller, Mark E, Goldsmith, C. Franklin

“…The decomposition of isopropyl nitrate was measured behind incident shock waves using laser schlieren densitometry in a diaphragmless shock tube. Experiments…”
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The impact of roaming radicals on the combustion properties of transportation fuels by West, Richard H., Goldsmith, C. Franklin

“…A systematic investigation on the effects of roaming radical reactions on global combustion properties for transportation fuels is presented. New software was…”
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Diastereomers and Low-Temperature Oxidation by Danilack, Aaron D, Mulvihill, Clayton R, Klippenstein, Stephen J, Goldsmith, C. Franklin

“…Diastereomers have historically been ignored when building kinetic mechanisms for combustion. Low-temperature oxidation kinetics, which continues to gain…”
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