| A robotic platform for flow synthesis of organic compounds informed by AI planning CW Coley, DA Thomas III, JAM Lummiss, JN Jaworski, CP Breen, ... Science 365 (6453), eaax1566, 2019 | 1137 | 2019 |
| Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms CW Gao, JW Allen, WH Green, RH West Computer Physics Communications 203, 212-225, 2016 | 914 | 2016 |
| Prediction of organic reaction outcomes using machine learning CW Coley, R Barzilay, TS Jaakkola, WH Green, KF Jensen ACS central science 3 (5), 434-443, 2017 | 881 | 2017 |
| A graph-convolutional neural network model for the prediction of chemical reactivity CW Coley, W Jin, L Rogers, TF Jamison, TS Jaakkola, WH Green, ... Chemical science 10 (2), 370-377, 2019 | 843 | 2019 |
| Machine learning in computer-aided synthesis planning CW Coley, WH Green, KF Jensen Accounts of chemical research 51 (5), 1281-1289, 2018 | 809 | 2018 |
| Convolutional embedding of attributed molecular graphs for physical property prediction CW Coley, R Barzilay, WH Green, TS Jaakkola, KF Jensen Journal of chemical information and modeling 57 (8), 1757-1772, 2017 | 573 | 2017 |
| Chemprop: a machine learning package for chemical property prediction E Heid, KP Greenman, Y Chung, SC Li, DE Graff, FH Vermeire, H Wu, ... Journal of Chemical Information and Modeling 64 (1), 9-17, 2023 | 534 | 2023 |
| Computer-assisted retrosynthesis based on molecular similarity CW Coley, L Rogers, WH Green, KF Jensen ACS central science 3 (12), 1237-1245, 2017 | 473 | 2017 |
| Using machine learning to predict suitable conditions for organic reactions H Gao, TJ Struble, CW Coley, Y Wang, WH Green, KF Jensen ACS central science 4 (11), 1465-1476, 2018 | 471 | 2018 |
| Detailed modeling of PAH and soot formation in a laminar premixed benzene/oxygen/argon low-pressure flame H Richter, S Granata, WH Green, JB Howard Proceedings of the Combustion Institute 30 (1), 1397-1405, 2005 | 438 | 2005 |
| SCScore: synthetic complexity learned from a reaction corpus CW Coley, L Rogers, WH Green, KF Jensen Journal of chemical information and modeling 58 (2), 252-261, 2018 | 413 | 2018 |
| Comprehensive reaction mechanism for n-butanol pyrolysis and combustion MR Harper, KM Van Geem, SP Pyl, GB Marin, WH Green Combustion and Flame 158 (1), 16-41, 2011 | 359 | 2011 |
| SPECTRO: a spectroscopic analysis package JF Gaw, A Willetts, WH Green, NC Handy Advances in molecular vibrations and collision dynamics, 169, 1991 | 353* | 1991 |
| Reaction mechanism generator v3. 0: advances in automatic mechanism generation M Liu, A Grinberg Dana, MS Johnson, MJ Goldman, A Jocher, AM Payne, ... Journal of Chemical Information and Modeling 61 (6), 2686-2696, 2021 | 330 | 2021 |
| High‐gradient magnetic separation of coated magnetic nanoparticles GD Moeser, KA Roach, WH Green, T Alan Hatton, PE Laibinis AIChE Journal 50 (11), 2835-2848, 2004 | 324 | 2004 |
| Rate-based construction of kinetic models for complex systems RG Susnow, AM Dean, WH Green, P Peczak, LJ Broadbelt The Journal of Physical Chemistry A 101 (20), 3731-3740, 1997 | 323 | 1997 |
| Intramolecular hydrogen migration in alkylperoxy and hydroperoxyalkylperoxy radicals: accurate treatment of hindered rotors S Sharma, S Raman, WH Green The Journal of Physical Chemistry A 114 (18), 5689-5701, 2010 | 322 | 2010 |
| Computational investigation of thermochemistry and kinetics of steam methane reforming on Ni (111) under realistic conditions DW Blaylock, T Ogura, WH Green, GJO Beran The Journal of Physical Chemistry C 113 (12), 4898-4908, 2009 | 306 | 2009 |
| Role of O2 + QOOH in Low-Temperature Ignition of Propane. 1. Temperature and Pressure Dependent Rate Coefficients CF Goldsmith, WH Green, SJ Klippenstein The Journal of Physical Chemistry A 116 (13), 3325-3346, 2012 | 305 | 2012 |
| Reactivity and stability investigation of supported molybdenum oxide catalysts for the hydrodeoxygenation (HDO) of m-cresol M Shetty, K Murugappan, T Prasomsri, WH Green, Y Roman-Leshkov Journal of Catalysis 331, 86-97, 2015 | 289 | 2015 |
Klavs F.JensenChemical Engineering, MITVerified email at mit.edu
