Found 324 results
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.
System and Market Analysis of Methanol Production Using Compact Reformers. ASME ES. :2014-6518.. 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.
Automatic generation of detailed mechanisms in Cleaner Combustion: Developing Detailed Chemical Kinetic Models, ed. by.. 2013.
Balanced Splitting and Rebalanced Splitting. SIAM Journal on Numerical Analysis. 51:3084.. 2013.
Chemical Structures of Premixed iso-Butanol Flames. Combustion Meeting.. 2013.
Chemically activated formation of organic acids in reactions of the Criegee intermediate with aldehydes and ketones. Physical Chemistry Chemical Physics. 15:16841-16852.. 2013.
Combustion and Pyrolysis of iso-Butanol: Experimental and Chemical Kinetic Modeling Study. Combustion & Flame. 160:1907-1929.. 2013.
Dehydration of Isobutanol and the Elimination of Water from Fuel Alcohols. Journal of Physical Chemistry A. 117:6724-6736.. 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.
Experimental investigation of sorbent for warm CO2 capture by pressure swing adsorption. Industrial and Engineering Chemistry Research. 52:9665.. 2013.
An Extensible Framework for Capturing Solvent Effects in Computer Generated Kinetic Models. Journal of Physical Chemistry B. 117:2955-2970.. 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.
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.