Genesys: Kinetic model construction using chemo-informatics
NM Vandewiele, KM Van Geem, MF Reyniers… - Chemical Engineering …, 2012 - Elsevier
A new tool for the automatic generation of kinetic models called Genesys is presented. A
rule-based network generation methodology creates dedicated kinetic models based on the …
rule-based network generation methodology creates dedicated kinetic models based on the …
Automatic mechanism generation for pyrolysis of di-tert-butyl sulfide
The automated Reaction Mechanism Generator (RMG), using rate parameters derived from
ab initio CCSD (T) calculations, is used to build reaction networks for the thermal …
ab initio CCSD (T) calculations, is used to build reaction networks for the thermal …
Rule-based ab initio kinetic model for alkyl sulfide pyrolysis
R Van de Vijver, NM Vandewiele… - Chemical Engineering …, 2015 - Elsevier
The use of a rule-based automated kinetic model builder Genesys is illustrated for the
thermal decomposition of diethyl sulfide and ethyl methyl sulfide. Rule-based automatic …
thermal decomposition of diethyl sulfide and ethyl methyl sulfide. Rule-based automatic …
A kinetic and thermochemical database for organic sulfur and oxygen compounds
CA Class, J Aguilera-Iparraguirre… - Physical Chemistry …, 2015 - pubs.rsc.org
Potential energy surfaces and reaction kinetics were calculated for 40 reactions involving
sulfur and oxygen. This includes 11 H2O addition, 8 H2S addition, 11 hydrogen abstraction …
sulfur and oxygen. This includes 11 H2O addition, 8 H2S addition, 11 hydrogen abstraction …
Kinetics of homolytic substitutions by hydrogen atoms at thiols and sulfides
AG Vandeputte, MF Reyniers, GB Marin - ChemPhysChem, 2013 - Wiley Online Library
Thermodynamic and kinetic data in the temperature range 300–1500 K are calculated for 94
homolytic substitution reactions by a hydrogen atom at thiols and sulfides with the CBS …
homolytic substitution reactions by a hydrogen atom at thiols and sulfides with the CBS …