Publications – Green Research Group

2002
- Raman Sumathi
- William H. Green, Jr.
2002

Missing thermochemical groups for large unsaturated hydrocarbons: Contrasting predictions of G2 and CBS-Q

Journal of Physical Chemistry A

106

11141-11149
2002
2002

Building and screening pressure-dependent reactions for large, gas-phase chemical mechanisms

Preprints of the ACS Division of Petroleum Chemistry
2001
2001

Detailed Kinetic Study of the Growth of Small Polycyclic Aromatic Hydrocarbons. I. 1-Naphthyl + Ethyne

Journal of Physical Chemistry A

105

1561-73
2001
2001

Computer-Construction of Detailed Models for Gas-Phase Reactors

Industrial & Engineering Chemistry Research

40

5362-5370
2001
2001

Rate-Based Screening of Pressure-Dependent Reaction Networks

Computer Physics Communications

138

237-249
2001
- Douglas A. Schwer
- William H. Green
2001

Split-Operator Methods for Computing Steady-State Reacting Flow-fields

Proceedings of the 15th AIAA Computational Fluid Dynamics Conference

11-14
2001
2001

Review and Assessment of Fuel Effects and Research Needs in Clean Diesel Technology

Proceedings of the ASME Internal Combustion Engine Division Spring Technical Conference

23-37
2001
2001

Adaptive Chemistry

Computational Fluid and Solid Mechanics: Proceedings of the First MIT Conference on Computational Fluid and Solid Mechanics

12-15
2001
2001

Jr. “Reaction Rate Prediction via Group Additivity, Part 1: H Abstraction from Alkanes by H and CH3”

Journal of Physical Chemistry A

105

6910-6925
2001
2001

Reaction Rate Prediction via Group Additivity, Part 2: H Abstraction from Alkenes, Alkynes, Alcohols and Acids by H atoms

Journal of Physical Chemistry A

105

8969-8984
2000
- David M. Matheu
- William H. Green
2000

A priori Falloff Analysis for OH + NO2

International Journal of Chemical Kinetics

32

245-262
2000
2000

Analysis of an Elementary Reaction Mechanism for Benzene Oxidation in Supercritical Water

Proceedings of the Combustion Institute

1529-36
2000
2000

Computer-Aided Construction of Combustion Chemistry Models

Preprints of the ACS Division of Fuel Chemistry

45

270-272
2000
2000

Computer Constructed Models for Complex Chemical Kinetics

Preprints of the ACS Division of Environmental Chemistry
2000
2000

Elementary Reaction Mechanism for Benzene Oxidation in Supercritical Water

Journal of Physical Chemistry A

104

10576-86
2000
2000

Formation of Polycyclic Aromatic Hydrocarbons and their Radicals in a Nearly Sooting Premixed Benzene Flame

Proceedings of the Combustion Institute

2609-18
1999
1999

Hydrogen Abstraction Rates via Density Functional Theory

Chemical Physics Letters

312

262
1998

William H. Green

1998

�Detailed Kinetic Models For Fuel Chemistry�
1998
1998

Learnings from Exchange-Correlation Potentials

Chemical Physics Letters

290

465
1997
1997

Rate-Based Construction of Kinetic Models for Complex Systems

Journal of Physical Chemistry A

101

3731-40
1997
1997

Exchange-Correlation Functionals from Ab Initio Electron Densities

Chemical Physics Letters

273

183
1996
1996

Electronic Structures and Geometries of C60 Anions via Density Functional Calculations

Journal of Physical Chemistry

100

14892-8
1995
1995

Dramatic Solvent Effects on the Absolute Rate Constants for Abstraction of the Hydroxylic Hydrogen Atom from tert-Butyl Hydroperoxide and Phenol by the Cumyloxyl Radical. The Role of Hydrogen Bonding

Journal of the American Chemical Society

117

2929-30
1994
1994

Comparative Rates of Hydrogen Transfer from Alkanes, Alkenes, and Alkylaromatics
1994
1994

Stimulated Emission Pumping as a Probe of the OH (X 2?) + Ar Intermolecular Potential Energy Surface

Molecular Dynamics & Spectroscopy by Stimulated Emission Pumping