Publications – Green Research Group

2014
2014

Theoretical Kinetics Study of the O(3P) + CH4/CD4 Hydrogen Abstraction Reaction: The Role of Anharmonicity, Recrossing Effects and Quantum Mechanical Tunneling

Journal of Physical Chemistry A

118

3243
2014
2014

Response of Different Types of Sulfur Compounds to Oxidative Desulfurization

Energy & Fuels

28

2977-2983
2014
2014

Environmental and Economic Benefits of Higher-Octane Gasoline

Environmental Science & Technology

48

6561-6568
2014
2014

Direct Determination of the Simplest Criegee Intermediate (CH2OO) Self-Reaction Rate

Journal of Physical Chemistry Letters

5

2224-2228
2014
- Zan Liu
- William H. Green
2014

Analysis of adsorbent-based warm CO2 capture technology for Integrated Gasification Combined Cycle (IGCC) power plants

Industrial & Engineering Chemistry Research

53

11145-11158
2014
2014

System and Market Analysis of Methanol Production Using Compact Reformers

ASME ES

2014-6518
2014
2014

Experimental and Modeling Study on the Thermal Decomposition of Jet Propellant

Energy & Fuels

8

4876-4985
2014
2014

Cleavage of Side Chains on Thiophenic Compounds by Supercritical Water Treatment of Crude Oil Quantified by Two-Dimensional Gas Chromatography with Sulfur Chemiluminescence Detection

Energy & Fuels

28

6589-6595
2014
2014

Signature of Roaming Dynamics in the Thermal Decomposition of Ethyl Nitrite: Chirped Pulse Rotational Spectroscopy and Kinetic Modeling

Journal of Physical Chemistry Letters

5

3641-3648
2014
2014

Stress Test for Quantum Dynamics Approximations: Deep Tunnelling in the Muonium Exchange Reaction D+HMu = H + DMu

Journal of Physical Chemistry Letters

5

4219-4224
2014
2014

Ring Polymer Molecular Dynamics: Rate Coefficient Calculations for Energetically Symmetric (Near Thermoneutral) Insertion Reactions X+ H2 = XH + H (X=C(1D),S(1D))

Journal of Chemical Physics

141

3
2013
2013

RPMDrate: bimolecular chemical reaction rates from ring polymer molecular dynamics

Computer Physics Communications

184

833-840
2013
- Gregory R. Magoon
- William H. Green
2013

Design and implementation of a next-generation software system for on-the-fly quantum and force field calculations in automated reaction mechanism generation

Computers & Chemical Engineering

52

35-45
2013
2013

Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate

Journal of Chemical Theory and Computation

9

418-431
2013
2013

Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(3P) + CH4 OH + CH3 Reaction: Contributions of Quantum Effects

Journal of Physical Chemistry Letters

4

48
2013
2013

An Extensible Framework for Capturing Solvent Effects in Computer Generated Kinetic Models

Journal of Physical Chemistry B

117

2955-2970
2013
2013

Rate coefficients and kinetic isotope effects of the X + CH4 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics

Journal of Chemical Physics

138
2013
2013

Combustion and Pyrolysis of iso-Butanol: Experimental and Chemical Kinetic Modeling Study

Combustion & Flame

160

1907-1929
2013
2013

The Predictive Capability of an Automatically Generated Combustion Chemistry Mechanism: Chemical Structures of Premixed iso-Butanol Flames

Combustion and Flame

160

2343-2351
2013
2013

Chemical Structures of Premixed iso-Butanol Flames

Combustion Meeting
2013
2013

Automatic generation of detailed mechanisms in Cleaner Combustion: Developing Detailed Chemical Kinetic Models, ed. by
2013
- Zan Liu
- William H. Green
2013

Experimental investigation of sorbent for warm CO2 capture by pressure swing adsorption

Industrial and Engineering Chemistry Research

52

9665
2013
2013

Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 CH3 + H2O

J. Chem. Phys.

138

221103
2013
2013

New pathways for formation of acids and carbonyl products in low-temperature oxidation: The Korcek decomposition of ?-ketohydroperoxides

Journal of the American Chemical Society

135

11100-11114
2013
2013

Dehydration of Isobutanol and the Elimination of Water from Fuel Alcohols

Journal of Physical Chemistry A

117

6724-6736