Publications

Found 324 results
2013
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.
Patwardhan PR, Timko MT, Class CA, Bonomi RE, Kida Y, Hernandez HH, Tester JW, Green WH.  2013.  Supercritical water desulfurization of organic sulfides is consistent with free-radical kinetics. Energy and Fuels. 27:6108-6117.
Yang KR, Jalan A, Green WH, Truhlar DG.  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.

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