Publications – Green Research Group

2020
2020

Temperature‐dependent vapor–liquid equilibria and solvation free energy estimation from minimal data

AIChE Journal

66

e16976
2020
2020

Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry

Scientific Data

7

137
2020
2020

Deep Learning of Activation Energies

Journal of Physical Chemistry Letters

11

2992-2997
2020
2020

Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis

Journal of Medicinal Chemistry

63

8667–8682
2020
2020

Generating Transition States of Isomerization Reactions with Deep Learning

Physical Chemistry Chemical Physics

22

23618-23626
2020
2020

Pressure-Dependent Kinetics of Peroxy Radicals Formed in Isobutanol Combustion

Physical Chemistry Chemical Physics

22

19802-19815
2020
2020

Iterative Experimental Design Based on Active Machine Learning Reduces the Experimental Burden Associated with Reaction Screening

Reaction Chemistry & Engineering

5

1963-1972
2020
2020

Transition to electric vehicles in China: Implications for private motorization rate and battery market

Energy Policy

144

111654
2020
2020

Theoretical study on the HACA chemistry of naphthalenyl radicals and acetylene: The formation of C12H8, C14H8, and C14H10 species

International Journal of Chemical Kinetics

52

752-768
2020
- I-Yun Lisa Hsieh
- William H. Green
2020

Transition to Electric Vehicles in China: Implications for Total Cost of Ownership and Cost to Society

SAE International Journal of Sustainable Transportation, Energy, Environment, & Policy

1

2
2020
2020

Artificial Intelligence for Computer-Aided Synthesis In Flow: Analysis and Selection of Reaction Conditions

Frontiers in Chemical Engineering

2

5
2020
2020

Message Passing Networks for Molecules with Tetrahedral Chirality
2019
2019

Modeling of aromatics formation in fuel-rich methane oxy-combustion with an automatically generated pressure-dependent mechanism

Physical Chemistry Chemical Physics

21

813-832
2019
- Mengjie Liu
- William H. Green
2019

Capturing aromaticity in automatic mechanism generation software

Proceedings of the Combustion Institute

37

575 – 581
2019
2019

An experimental, theoretical, and modeling study of the ignition behavior of cyclopentanone

Proceedings of the Combustion Institute

37

657 – 665
2019
2019

An apparatus-independent extinction strain rate in counterflow flames

Proceedings of the Combustion Institute

37

1979 – 1987
2019
2019

Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics

Proceedings of the Combustion Institute

37

363 – 371
2019
2019

A graph-convolutional neural network model for the prediction of chemical reactivity

Chem. Sci.

10

370-377
2019
2019

Numerical investigation of strained extinction at engine-relevant pressures: Pressure dependence and sensitivity to chemical and physical parameters for methane-based flames

Combustion and Flame

202

318 – 333
2019
2019

Learning only buys you so much: Practical limits on battery price reduction

Applied Energy

239

218 – 224
2019
2019

Self-Evolving Machine: A Continuously Improving Model for Molecular Thermochemistry

The Journal of Physical Chemistry A

123

2142-2152
2019
2019

Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment

The Journal of Physical Chemistry A

123

2320-2324
2019
2019

Computer-generated isotope model achieves experimental accuracy of filiation for position-specific isotope analysis

Chemical Geology

514

1 – 9
2019
2019

H2 Generation from H2O and H2S through an Iodine Cycle

ACS Sustainable Chemistry & Engineering

7

7369-7377
2019
- Lawrence Lai
- William H. Green
2019

Thermochemistry and Kinetics of Intermolecular Addition of Radicals to Toluene and Alkylaromatics

The Journal of Physical Chemistry A

123

3176-3184