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20132013
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 Engineering5235-45 -
20132013
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 Computation9418-431 -
2013
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20132013
An Extensible Framework for Capturing Solvent Effects in Computer Generated Kinetic Models
Journal of Physical Chemistry B1172955-2970 -
2013
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2013
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2013
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2013
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2013
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20132013
Experimental investigation of sorbent for warm CO2 capture by pressure swing adsorption
Industrial and Engineering Chemistry Research529665 -
2013
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20132013
New pathways for formation of acids and carbonyl products in low-temperature oxidation: The Korcek decomposition of ?-ketohydroperoxides
Journal of the American Chemical Society13511100-11114 -
20132013
Dehydration of Isobutanol and the Elimination of Water from Fuel Alcohols
Journal of Physical Chemistry A1176724-6736 -
20132013
Chemically activated formation of organic acids in reactions of the Criegee intermediate with aldehydes and ketones
Physical Chemistry Chemical Physics1516841-16852 -
2013
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2013
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20122012
Automatic estimation of pressure-dependent rate coefficients
Phys. Chem. Chem. Phys.141131–1155 -
20122012
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 Kinetics44179-193 -
20122012
Crossed Beam Reaction of Phenyl and D5-Phenyl Radicals with Propene and Deuterated Counterparts: Competing Atomic Hydrogen and Methyl Loss Pathways
Physical Chemistry Chemical Physics14720-729 -
2012
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20122012
On the Role of O2 + QOOH in low-temperature ignition of propane I: Temperature and Pressure Dependent Rate Coefficients�
Journal of Physical Chemistry A1163325-3346 -
2012
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2012
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2012
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2012
Fundamental and Applied Chemical Kinetics