Zoi Salta

TL;DR: In this paper, a recently developed model chemistry (jun-cheap) has been modified and proposed as an effective, reliable, and parameter-free scheme for the computation of accurate reaction rates with special reference to astrochemical and atmospheric processes.

TL;DR: In this article, the authors investigated the reaction occurring in the gas phase between methylamine (CH$_3$NH$_2$) and the cyano (CN) radical, for which only fragmentary and/or inaccurate results have been reported.

TL;DR: Among the species discovered in the interstellar medium and planetary atmospheres, a crucial role is played by the so-called "interstellar" complex organic molecules (iCOMs) because they are the si...

TL;DR: The structural, energetic and thermochemical properties of the homologous peroxynitrates, CH3S(O)nOONO2, (n) = 0, 1, 2, and their isomers, the decomposition peroxy radicals CH3 S(O),nOO, the isomeric sulfonyl and sulfoxyl radicals, CH 3S(S),nO)2 and CH 3 S (O)3) as mentioned in this paper, were studied using ab initio and DFT computational methods.

TL;DR: The study of the addition reactions, to obtain the cresols through hydroxy methylcyclodienyl intermediate radicals, showed that only in the case of o-cresol the reaction proceeds by addition of O2 to the ring, internal H-transfer, and hydroperoxyl abstraction and not through direct H-abstraction.