Publications – Green Research Group

2021
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
2021
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
2020
2020

Addition to “Correct Symmetry Treatment for X + X Reactions Prevents Large Errors in Predicted Isotope Enrichment”

Journal of Physical Chemistry A

124

257-257
2020
- Ryan J. Gillis
- William H. Green
2020

Thermochemistry Prediction and Automatic Reaction Mechanism Generation for Oxygenated Sulfur Systems: A Case Study of Dimethyl Sulfide Oxidation

ChemSystemsChem

2

e190005
2020
2020

Combining retrosynthesis and mixed-integer optimization for minimizing the chemical inventory needed to realize a WHO essential medicines list

Reaction Chemistry & Engineering

5

367-376
2020
2020

Uncertainty analysis of correlated parameters in automated reaction mechanism generation

International Journal of Chemical Kinetics

52

266-282
2020
2020

Formation of Two-Ring Aromatics in Hexylbenzene Pyrolysis

Energy & Fuels

34

1365-1377
2020
2020

Recharging systems and business operations to improve the economics of electrified taxi fleets

Sustainable Cities & Society

57

102119
2020
2020

Intramolecular 13C isotope distributions of butane from natural gases

Chemical Geology

541

119571
2020
2020

Direct Kinetics and Product Measurement of Phenyl Radical + Ethylene

Journal of Physical Chemistry A

124

2352-2365
2020
2020

Revealing the critical role of radical-involved pathways in high temperature cyclopentanone pyrolysis

Combustion & Flame

216

280-292
2020
2020

Evaluating Scalable Uncertainty Estimation Methods for Deep Learning Based Molecular Property Prediction

Journal of Chemical Information and Modeling

60

2697-2717
2020
2020

Direct Measurement of Radical-Catalyzed C6H6 Formation from Acetylene and Validation of Theoretical Rate Coefficients for C2H3 + C2H2 and C4H5 + C2H2 Reactions

Journal of Physical Chemistry A

124

2871-2884
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