Found 294 results
Filters: Author is William H. Green  [Clear All Filters]
Buras ZJ, Elsamra RMI, Jalan A, Middaugh JE, Green WH.  2014.  Direct Kinetic Measurements of Reactions between the Criegee Intermediate (CH2OO) and Alkenes. Journal of Physical Chemistry A. 118:1997-2006.
Speth RL, Chow E, Malina R, Barrett S, Heywood JB, Green WH.  2014.  Environmental and Economic Benefits of Higher-Octane Gasoline. Environmental Science & Technology. 48:6561-6568.
Vandewiele NM, Magoon GR, Van Geem KM, Reyniers M-F, Green WH, Marin GB.  2014.  Experimental and Modeling Study on the Thermal Decomposition of Jet Propellant. Energy & Fuels. 8:4876-4985.
Li Y, Suleimanov YV, Green WH, Guo H.  2014.  Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH4 –> HCl + CH3 from Ring Polymer Molecular Dynamics. Journal of Physical Chemistry A. 118:1989-1996.
Timko MT, Schmois E, Patwardhan P, Kida Y, Class CA, Green WH, Nelson RK, Reddy CM.  2014.  Response of Different Types of Sulfur Compounds to Oxidative Desulfurization. Energy & Fuels. 28:2977-2983.
Suleimanov YV, Kong WJ, Guo H, Green WH.  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.
Ates A, Azimi G, Choi K-H, Green WH, Timko MT.  2014.  The role of catalyst in supercritical water desulfurization. Applied Catalysis B. 147:144-155.
Prozument K, Suleimanov YV, Buesser B, Oldham JM, Green WH, Suits AG, Field RW.  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.
de Tudela RPe?rez, Suleimanov YV, Richardson JO, Ra?banos VSa?ez, Green WH, F. Aoiz J.  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.
Gonzalez-Lavado E, Corchado JC, Suleimanov YV, Green WH, Espinosa-Garcia J.  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.
Blurock E, Battin-Leclerc F, Faravelli T, Green WH.  2013.  Automatic generation of detailed mechanisms in Cleaner Combustion: Developing Detailed Chemical Kinetic Models, ed. by.
Speth RL, MacNamara S, Green WH, Strang G.  2013.  Balanced Splitting and Rebalanced Splitting. SIAM Journal on Numerical Analysis. 51:3084.
Hansen N, Merchant SS, Harper MR, Green WH.  2013.  Chemical Structures of Premixed iso-Butanol Flames. Combustion Meeting.
Jalan A, Allen JW, Green WH.  2013.  Chemically activated formation of organic acids in reactions of the Criegee intermediate with aldehydes and ketones. Physical Chemistry Chemical Physics. 15:16841-16852.
Merchant SS, Zanoelo EF, Speth RL, Harper MR, Van Geem KM, Green WH.  2013.  Combustion and Pyrolysis of iso-Butanol: Experimental and Chemical Kinetic Modeling Study. Combustion & Flame. 160:1907-1929.
Rosado-Reyes C, Tsang W, Alecu IM, Merchant SS, Green WH.  2013.  Dehydration of Isobutanol and the Elimination of Water from Fuel Alcohols. Journal of Physical Chemistry A. 117:6724-6736.
Magoon GR, Green WH.  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.
Liu Z, Green WH.  2013.  Experimental investigation of sorbent for warm CO2 capture by pressure swing adsorption. Industrial and Engineering Chemistry Research. 52:9665.
Jalan A, West RH, Green WH.  2013.  An Extensible Framework for Capturing Solvent Effects in Computer Generated Kinetic Models. Journal of Physical Chemistry B. 117:2955-2970.
Allen JW, Green WH, Li Y, Guo H, Suleimanov YV.  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.
Jalan A, Alecu IM, Meana-Paneda R, Aguilera-Iparraguirre J, Yang KR, Merchant SS, Truhlar DG, Green WH.  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.
Hansen N, Merchant SS, Harper MR, Green WH.  2013.  The Predictive Capability of an Automatically Generated Combustion Chemistry Mechanism: Chemical Structures of Premixed iso-Butanol Flames. Combustion and Flame. 160:2343-2351.
Li Y, Suleimanov YV, Li J, Green WH, Guo H.  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
Li Y, Suleimanov YV, Yang M-H, Green WH, Guo H.  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.
Suleimanov YV, Allen JW, Green WH.  2013.  RPMDrate: bimolecular chemical reaction rates from ring polymer molecular dynamics. Computer Physics Communications. 184:833-840.