Found 324 results
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.
Yang J, Smith MC, Prendergast MB, Chu T-C, Green WH.  2021.  C14H10 Polycyclic Aromatic Hydrocarbons Formation by Acetylene Addition to Naphthalenyl Radicals Observed. Physical Chemistry Chemical Physics. 23:14325-14339.
Goldman MJ, Green WH, Kroll JH.  2021.  Chemistry of Simple Organic Peroxy Radicals under Atmospheric through Combustion Conditions: Role of Temperature, Pressure, and NOx Level. The Journal of Physical Chemistry A. 125:10303–10314.
Liu Y, McGill CJ, Green WH, Deshlahra P.  2021.  Effects of Surface Species and Homogeneous Reactions on Rates and Selectivity in Ethane Oxidation on Oxide Catalysts. AICHE Journal. 67:e17483.
Heid E, Goldman S, Sankaranarayanan K, Coley CW, Flamm C, Green WH.  2021.  EHreact: Extended Hasse Diagrams for the Extraction and Scoring of Enzymatic Reaction Templates. Journal of Chemical Information and Modeling. 61:4949–4961.
Ganea O-E, Pattanaik L, Coley CW, Barzilay R, Jensen KF, Green WH, Jaakkola TS.  2021.  GEOMOL: Torsional Geometric Generation of Molecular 3D Conformer Ensembles. Advances in Neural Information Processing Systems. 34
Chung Y, Vermeire FH, Wu H, Walker PJ, Abraham MH, Green WH.  2021.  Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy. Journal of Chemical Information and Modeling. 62:433-446.
Heid E, Liu J, Aude A, Green WH.  2021.  On the influence of template size, canonicalization and exclusivity for retrosynthesis and reaction prediction applications. Journal of Chemical Information and Modeling. 62:16–26.
Dana AGrinberg, Wu H, Ranasinghe D, Pickard, IV FC, Wood GPF, Zelesky T, Sluggett GW, Mustakis J, Green WH.  2021.  Kinetic Modeling of API Oxidation: 1. The AIBN/H2O/CH3OH Radical "Soup". Molecular Pharmaceutics. 18:3037–3049.
Ahuja K, Green WH, Li Y-P.  2021.  Learning to Optimize Molecular Geometries Using Reinforcement Learning. Journal of Chemical Theory and Computation. 17:818-825.
Heid E, Green WH.  2021.  Machine learning of reaction properties via learned representations of the condensed graph of reaction. Journal of Chemical Information and Modeling. (Special Issue: From Reaction Informatics to Chemical Space)
Johnson MS, Nimlos MR, Ninneman E, Laich A, Fioroni GM, Kang D, Bu L, Ranasinghe D, Khanniche S, S. Goldsborough S et al..  2021.  Oxidation and pyrolysis of methyl propyl ether. International Journal of Chemical Kinetics. 53:915-938.