Found 262 results
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.
The Predictive Capability of an Automatically Generated Combustion Chemistry Mechanism: Chemical Structures of Premixed iso-Butanol Flames. Combustion and Flame. 160:2343-2351.. 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.
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.
RPMDrate: bimolecular chemical reaction rates from ring polymer molecular dynamics. Computer Physics Communications. 184:833-840.. 2013.
Supercritical water desulfurization of organic sulfides is consistent with free-radical kinetics. Energy and Fuels. 27:6108-6117.. 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.
Accelerating multi-dimensional combustion simulations using GPU and hybrid explicit/implicit ODE integration. Combustion & Flame. 159:2388-2397.. 2012.
Analysis of Hydroxide Sorbents for CO2 Capture from Warm Syngas. Industrial & Engineering Chemistry Research. 51:13473.. 2012.
Automatic estimation of pressure-dependent rate coefficients. Phys. Chem. Chem. Phys.. 14:1131–1155.. 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.. 2012.
Database of Small Molecule Thermochemistry for Combustion. Journal of Physical Chemistry A. 116:9033-9057.. 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.. 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.. 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.. 2012.
Oxidative Desulfurization of Middle-Distillate Fuels Using Activated Carbon and Power Ultrasound. Energy and Fuels. 26:5164.. 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.. 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.. 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.. 2012.
Screening of Binary Alloys for Warm Temperature Capture of Elemental Mercury using Density Functional Theory. Chemical Engineering Science. 80:128-133.. 2012.
Analysis of Membrane & Adsorbent Processes for Warm Syngas Cleanup in IGCC with CCS. Industrial & Engineering Chemistry Research. 50:11313-11336.. 2011.
Comprehensive Reaction Mechanism for n-Butanol Pyrolysis and Combustion. Combustion & Flame. 158:16-41.. 2011.
Computational Investigation of the Thermochemistry and Kinetics of Steam Methane Reforming over a Multi-Faceted Nickel Catalyst. Topics in Catalysis. 54:828-844.. 2011.
High-Temperature Oxidation Chemistry of n-butanol: Experiments in Low-Pressure Pre-Mixed Flames and Detailed Modeling. Physical Chemistry Chemical Physics. 13:20262-20274.. 2011.