We investigate the chemical reactivity of molecular populations confined inside a nanofluidic Fabry-P\'erot cavity. Due to strong light-matter interactions developing between resonant electromagnetic cavity mode and electric dipole moment molecules, collective polariton excitation is formed. The former gets dressed by environmental vibrational rotational degrees freedom solvent. call resulting ...

Several software systems have been developed recently for the automated generation of combustion reactions kinetic mechanisms using different representations of species and reactions and different generation algorithms. In parallel, several software systems based on rewriting have been developed for the easy modeling and prototyping of systems using rules controlled by strategies. This paper pr...

Many industrial incidents are caused by thermal runaway reactions. Therefore, a good understanding of runaway reactions is necessary to predict and control reactive hazards. A detailed kinetic modeling approach is proposed to simulate runaway reactions under industrial conditions. This paper addresses the first step of this approach-mechanism generation. Computational chemistry was employed to ...

Elementary-modes analysis has become a well-established theoretical tool in metabolic pathway analysis. It allows one to decompose complex metabolic networks into the smallest functional entities, which can be interpreted as biochemical pathways. This analysis has, in medium-size metabolic networks, led to the successful theoretical prediction of hitherto unknown pathways. For illustration, we ...