Show
Sort by
-
Ab initio group additivity model for the free radical reactions of nitrogen-containing compounds
(2018) -
- Journal Article
- A1
- open access
Group additive modeling of substituent effects in monocyclic aromatic hydrocarbon radicals
-
Group additive kinetic modeling for carbon-centered radical addition to oxygenates and β-Scission of oxygenates
-
First-principles based group additivity values for thermochemical properties of substituted aromatic compounds
-
Microkinetic model for the pyrolysis of methyl esters: from model compound to industrial biodiesel
-
Rule-based ab initio kinetic model for alkyl sulfide pyrolysis
-
Kinetic modeling of α-hydrogen abstractions from unsaturated and saturated oxygenate compounds by carbon-centered radicals
-
Kinetic modeling of hydrogen abstractions involving sulfur radicals
-
Group additive values for the gas phase standard enthalpy of formation, entropy and heat capacity of oxygenates
-
Genesys: kinetic model construction using chemo-informatics
-
First principle-based simulation of ethane steam cracking
-
Hydrogenated amorphous silicon nanostructures: novel structure–reactivity relationships for cyclization and ring opening in the gas phase
-
Modeling the gas-phase thermochemistry of organosulfur compounds
-
- Journal Article
- A1
- open access
Hydrogen radical additions to unsaturated hydrocarbons and the reverse β-scission reactions: modeling of activation energies and pre-exponential factors
-
Theoretical study of the thermal decomposition of dimethyl disulfide
-
Ab initio group contribution method for activation energies of hydrogen abstraction reactions
-
Ab initio calculations for hydrocarbons : enthalpy of formation, transition state geometry, and activation energy for radical reactions