Publications

Found 262 results
2013
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.
2012
Shi Y, Green WH, Wong H-W, Oluwole O.O.  2012.  Accelerating multi-dimensional combustion simulations using GPU and hybrid explicit/implicit ODE integration. Combustion & Flame. 159:2388-2397.
Couling DJ, Das U, Green WH.  2012.  Analysis of Hydroxide Sorbents for CO2 Capture from Warm Syngas. Industrial & Engineering Chemistry Research. 51:13473.
Allen JW, C. Goldsmith F, Green WH.  2012.  Automatic estimation of pressure-dependent rate coefficients. Phys. Chem. Chem. Phys.. 14:1131–1155.
Kaiser R., Goswami M., Zhang F., Parker D., Kislov V.V, Mebel A.M, Aguilera-Iparraguirre J., Green W.H.  2012.  Crossed Beam Reaction of Phenyl and D5-Phenyl Radicals with Propene and Deuterated Counterparts: Competing Atomic Hydrogen and Methyl Loss Pathways. Physical Chemistry Chemical Physics. 14:720-729.
C. Goldsmith F, Magoon GR, Green WH.  2012.  Database of Small Molecule Thermochemistry for Combustion. Journal of Physical Chemistry A. 116:9033-9057.
Magoon G, Aguilera-Iparraguirre J, Green WH, Lutz JJ, Piecuch P, Wong H-W, Oluwole O.O.  2012.  Detailed Chemical Kinetic Modeling of JP-10 (exo-tetrahydrodicyclopentadiene) High Temperature Oxidation: Exploring the Role of Biradical Species in Initial Decomposition Steps. International Journal of Chemical Kinetics. 44:179-193.
Oluwole O.O, Shi Y, Wong H-W, Green WH.  2012.  An Exact-Steady-state Adaptive Chemistry method for combustion simulations: combining the efficiency of reduced models and the accuracy of the full model. Combustion & Flame. 159:2352-2362.
Wright MMba, Roman-Leshkov Y, Green WH.  2012.  Investigating the techno-economic tradeoffs of hydrogen source using a response surface model of drop-in biofuel production via bio-oil upgrading. Biofuels, Bioproducts and Biorefining. 6:503.
Gonzalez LA, Kracke P, Green WH, Tester JW, Shafer LM, Timko MT.  2012.  Oxidative Desulfurization of Middle-Distillate Fuels Using Activated Carbon and Power Ultrasound. Energy and Fuels. 26:5164.
Kislov V.V, Mebel A.M, Aguilera-Iparraguirre J., Green WH.  2012.  Reaction of Phenyl Radical with Propylene as a Possible Source of Indene and Other Polycyclic Aromatic Hydrocarbons: An Ab Initio/RRKM-ME Study. Journal of Physical Chemistry A. 116:4176-4191.
Allen JW, Green WH.  2012.  Reply to Comment on Automatic estimation of pressure-dependent rate coefficients (J.W. Allen, C. F. Goldsmith, and W. H. Green, Phys. Chem. Chem. Phys, 2012, 14, 1131-1155). Physical Chemistry Chemical Physics. 14:8434.
C. Goldsmith F, Green WH, Klippenstein SJ.  2012.  On the Role of O2 + QOOH in low-temperature ignition of propane I: Temperature and Pressure Dependent Rate Coefficients�. Journal of Physical Chemistry A. 116:3325-3346.
Couling DJ, Nguyen HV, Green WH.  2012.  Screening of Binary Alloys for Warm Temperature Capture of Elemental Mercury using Density Functional Theory. Chemical Engineering Science. 80:128-133.
Couling DJ, Nguyen HV, Green WH.  2012.  Screening of Metal Oxides and Metal Sulfides as Sorbents for Elemental Mercury at Elevated Temperatures. Fuel. 97:783-795.

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