Publications – Green Research Group

2018
2018

Unexpected Unimolecular Reaction Pathways of a ?-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods

Journal of the American Chemical Society

140

1035-1048
2018
2018

An Extended Group Additivity Method for Polycyclic Thermochemistry Estimation

International Journal of Chemical Kinetics

50

294-303
2018
2018

Modeling Study of the anti-knock tendency of substituted phenols as additives: An application of the Reaction Mechanism Generator (RMG)�,

Physical Chemistry Chemical Physics
2018
2018

SCScore: Synthetic Complexity Learned from a Reaction Corpus

Journal of Chemical Information and Modeling
2018
2018

Automated Reaction Mechanism Generation Including Heteroatoms: Nitrogen

International Journal of Chemical Kinetics

50

223-258
2018
2018

Detailed experimental and modeling study of cyclopentadiene pyrolysis in the presence of ethene

Energy & Fuels

32

3290-3934
2018
2018

Chemistry of Alkylaromatics Reconsidered

Energy & Fuels

32

5489-5500
2018
2018

Perspective on Mechanism Development and Structure-Activity Relationships for Gas-phase Atmospheric Chemistry

International Journal of Chemical Kinetics

50

435-469
2018
2018

An experimental and modeling study of vacuum residue upgrading in supercritical water

AIChE Journal

64

1732-1743
2018
2018

Phenyl Radical + Propene: A Prototypical Reaction Surface for Aromatic-Catalyzed 1-Hydrogen-Migration and Subsequent Resonance-Stabilized Radical Formation

Physical Chemistry Chemical Physics

20

(
19
)

13214
2018
2018

Machine Learning in Computer-Aided Synthesis Planning

Accounts of Chemical Research
2018
2018

Incorporating Adoption, Income Inequality, and Multiple Uncertainties into Projections of Chinese Private Car Sales & Stock

Transportation Research Record
2018
2018

Ember: an open-source transient solver for 1-d reacting flow using large kinetic models, applied to strained extinction

Combustion & Flame
2018
2018

A combined photoionization time-of-flight mass spectrometry and laser absorption spectrometry flash photolysis apparatus for simultaneous determination of reaction rates and product branching

Review of Scientific Instruments

89

(
7
)
2018
2018

Modeling Study of High Temperature Pyrolysis of Natural Gas

Industrial & Engineering Chemistry Research

57

(
22
)

7420
2018
2018

Thermochemical Production of Hydrogen from Hydrogen Sulfide with Iodine Thermochemical Cycles

International Journal of Hydrogen Energy
2018
- I-Yun Lisa Hsieh
- William H. Green
2018

Shortage of Raw Materials Could Choke Our Electric Car Future

International Association for Energy Economics
2017
2017

Combustion of Synthetic Jet Fuel: Chemical Kinetic Modeling and Uncertainty Analysis

Journal of Propulsion and Power

33

350-359
2017
2017

On-the-Fly Pruning for Rate-Based Reaction Mechanism Generation

Computers and Chemical Engineering

100

1-8
2017
2017

Automated Generation of Chemical Mechanisms for Predicting Extinction Strain Rates with Applications in Flame Stabilization and Combustion Instabilities

55th AIAA Aerospace Sciences Meeting
2017
2017

Steam Methane Reforming on a Ni-based Bimetallic Catalyst: Density Functional Theory and Experimental Studies of the Catalytic Consequence of Surface Alloying of Ni with Ag.

Catalysis Science & Technology

7

1713-1725
2017
2017

Prediction of organic reaction outcomes using machine learning

ACS Central Science

3

434-443
2017
2017

Structural properties and reactivity trends of molybdenum oxide catalysts supported on zirconia for the hydrodeoxygenation of anisole

ACS Sustainable Chemistry and Engineering

5

5293-5301
2017
2017

Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction

Journal of Chemical Information & Modeling

57

1757-1772
2017
2017

Computational investigation of hydrodeoxygenation (HDO) of acetone to propylene on ?-MoO3 (010) surface

Journal of Physical Chemistry C

121

17848-17855