Found 332 results
Dana AGrinberg, Johnson MS, Allen JW, Sharma S, Raman S, Liu M, Gao CW, Grambow CA, Goldman MJ, Ranasinghe DS et al..  2023.  Automated reaction kinetics and network exploration (Arkane): A statistical mechanics, thermodynamics, transition state theory, and master equation software. International Journal of Chemical Kinetics. 55(6):300-323.
Dong X, Pio G, Arafin F, Laich A, Baker J, Ninnemann E, Vasu SS, Green WH.  2023.  Butyl Acetate Pyrolysis and Combustion Chemistry: Mechanism Generation and Shock Tube Experiments. The Journal of Physical Chemistry A. 127(14):3231-3245.
Heid E, McGill CJ, Vermeire FH, Green WH.  2023.  Characterizing Uncertainty in Machine Learning for Chemistry. Journal of Chemical Information and Modeling. 63(13):4012-4029.
Chung Y, Green WH.  2023.  Computing Kinetic Solvent Effects and Liquid Phase Rate Constants Using Quantum Chemistry and COSMO-RS Methods. The Journal of Physical Chemistry A. 127(27):5637-5651.
Pang H-W, Forsuelo M, Dong X, Hawtof RE, Ranasinghe DS, Green WH.  2023.  Detailed Multiphase Chemical Kinetic Model for Polymer Fouling in a Distillation Column. Industrial & Engineering Chemistry ResearchIndustrial & Engineering Chemistry Research.
Biswas S, Sader KMoreno, Green WH.  2023.  Perspective on Decarbonizing Long-Haul Trucks Using Onboard Dehydrogenation of Liquid Organic Hydrogen Carriers. Energy & Fuels.
Biswas S, Chung Y, Ramirez J, Wu H, Green WH.  2023.  Predicting Critical Properties and Acentric Factors of Fluids Using Multitask Machine Learning. Journal of Chemical Information and Modeling. 63(15):4574-4588.
Liang J, He R, Nagaraja SS, A. Mohamed AEl-Sabor, Lu H, Almarzooq YM, Dong X, Mathieu O, Green WH, Petersen EL et al..  2023.  A wide range experimental and kinetic modeling study of the oxidation of 2,3-dimethyl-2-butene: Part 1. Combustion and Flame. 251:112731.
Dana AGrinberg, Johnson M, Allen J, Sharma S, Raman S, Liu M, Gao C, Grambow C, Goldman M, Ranasinghe D et al..  2022.  Automated Reaction Kinetics and Network Exploration (Arkane): A Statistical Mechanics, Thermodynamics, Transition State Theory, and Master Equation Software.
Pio G, Dong X, Salzano E, Green WH.  2022.  Automatically generated model for light alkene combustion. Combustion and Flame. 241:112080.
Vermeire FH, Aravindakshan SUkkandath, Jocher A, Liu M, Chu T-C, Hawtof RE, Van de Vijver R, Prendergast MB, Van Geem KM, Green WH.  2022.  Detailed Kinetic Modeling for the Pyrolysis of a Jet A Surrogate. Energy & Fuels. 36:1304–1315.
A Payne M, Spiekermann KA, Green WH.  2022.  Detailed Reaction Mechanism for 350–400° C Pyrolysis of an Alkane, Aromatic, and Long-Chain Alkylaromatic Mixture. Energy & Fuels. 36:1635-1646.
Dyson D, Vasu S, Arakelyan A, Berube N, Briggs S, Ramirez J, Ninnemann EM, Thurmond K, Kim G, Green WH.  2022.  Detonation Wave-Induced Breakup and Combustion of RP-2 Fuel Droplets. AIAA SCITECH 2022 Forum.
Johnson MS, Green WH.  2022.  Examining the Accuracy of Methods for Obtaining Pressure Dependent Rate Coefficients. Faraday Discussions. :-.
Spiekermann KA, Pattanaik L, Green WH.  2022.  Fast Predictions of Reaction Barrier Heights: Toward Coupled-Cluster Accuracy. The Journal of Physical Chemistry A. 126:3976–3986.
Spiekermann K, Pattanaik L, Green WH.  2022.  High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions. Scientific Data. 9:1–12.
Hsieh I-YLisa, Chossière GP, Gençer E, Chen H, Barrett S, Green WH.  2022.  An Integrated Assessment of Emissions, Air Quality, and Public Health Impacts of China’s Transition to Electric Vehicles. Environmental Science & Technology (accepted). (Special Issue: Urban Air Pollution)
Johnson MS, Green WH.  2022.  A Machine Learning Based Approach to Reaction Rate Estimation.
Greenman KP, Green WH, Gómez-Bombarelli R.  2022.  Multi-fidelity prediction of molecular optical peaks with deep learning. Chemical Science. 13:1152-1162.
Zou W, Tupper A, Rebello NJ, Ranasinghe DS, Green WH, Couch C, Olsen BD.  2022.  Multiscale Modeling and Characterization of Radical-Initiated Modification of Molten Polyolefins. Macromolecules. 55:5901–5915.
Vermeire FH, Chung Y, Green WH.  2022.  Predicting Solubility Limits of Organic Solutes for a Wide Range of Solvents and Temperatures. Journal of the American Chemical Society.
Johnson MS, Dong X, Dana AGrinberg, Chung Y, Farina D, Gillis RJ, Liu M, Yee NW, Blondal K, Mazeau E et al..  2022.  The RMG Database for Chemical Property Prediction.