Show
Sort by
-
Learning molecular representations for thermochemistry prediction of cyclic hydrocarbons and oxygenates
-
- Journal Article
- A1
- open access
Fast estimation of standard enthalpy of formation with chemical accuracy by artificial neural network correction of low-level-of-theory ab initio calculations
-
Detailed experimental and kinetic modeling study of 3-carene pyrolysis
-
Experimental and kinetic modeling study of the pyrolysis and oxidation of diethylamine
-
CFD simulations of industrial steam cracking reactors : turbulence-chemistry interaction and dynamic zoning
-
Understanding the reactivity of unsaturated alcohols: experimental and kinetic modeling study of the pyrolysis and oxidation of 3-methyl-2-butenol and 3-methyl-3-butenol
-
Symmetry calculation for molecules and transition states
-
Automatic mechanism and kinetic model generation: a perspective on best practices, recent advances, and future challenges
-
Necessity and feasibility of 3D simulations of steam cracking reactors
-
Rule-based ab initio kinetic model for alkyl sulfide pyrolysis