Publications

Found 317 results
2021
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.
McGill C, Forsuelo M, Guan Y, Green WH.  2021.  Predicting Infrared Spectra with Message Passing Neural Networks. Journal of Chemical Information and Modeling. 61:2594–2609.
Liu M, Chu T‐C, Jocher A, Smith MC, Lengyel I, Green WH.  2021.  Predicting polycyclic aromatic hydrocarbon formation with an automatically generated mechanism for acetylene pyrolysis. International Journal of Chemical Kinetics. 53:27-42.
Liu M, Dana AGrinberg, Johnson MS, Goldman MJ, Jocher A, A. Payne M, Grambow CA, Han K, Yee NW, Mazeau EJ et al..  2021.  Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation. Journal of Chemical Information and Modeling. 61:2686–2696.
Guan Y, Coley CW, Wu H, Ranasinghe D, Heid E, Struble TJ, Pattanaik L, Green WH, Jensen KF.  2021.  Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors. Chemical Science. 12:2198-2208.
Barber VP, Green WH, Kroll JH.  2021.  Screening for New Pathways in Atmospheric Oxidation Chemistry with Automated Mechanism Generation. Journal of Physical Chemistry A. 125:6772–6788.
Vermeire FH, Green WH.  2021.  Transfer learning for solvation free energies: From quantum chemistry to experiments. Chemical Engineering Journal. 418:129307.

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