Amidines share the same N C─ N building framework with many essential biochemical
substances. In this work, we present a comparative mechanistic study on the deamination …

A computational study of the ozonolysis of phenanthrene has been carried out using DFT
methods (B3LYP and M06-2X). The reaction mechanism for the ozonolysis was studied in …

The gas‐phase ozonolysis reaction of methylbutenol through the Criegee mechanism is
investigated. The initial reaction leads to a primary ozonide (POZ) formation with barriers in …

A computational study of the formation of secondary ozonide (SOZ) from the Criegee
intermediates (CIs) of sabinene, including hydration reactions with H2O and 2H2O, was …

Mechanisms for the deamination of ammeline (AMN), guanine (Gua), and their analogues
with nH 2 O (n= 1–3) have been investigated using B3LYP and G3MP2B3. The deamination …

The computational importance of guanosine monophosphate (GMP) comes from its
importance in the synthesis of nucleic acids. Deamination reaction mechanisms, kinetics …

Melamine and its metabolites: ammeline, ammelide, and cyanuric acid have attracted great
attention as food contaminants. They are added illegally to milk to increase the protein …

Here we report the bimolecular reaction of trifluoromethylhydroxycarbene conformers and
the water-mediated mechanism of the 1, 2-proton shift for the unimolecular trans-conformer …

Methylation at C5 position of cytosine (5 mC) is the most abundantly occurring methylation
process at CpG island, which has been well known as an epigenetic modification linked to …

The bimolecular reactions of methyl vinyl ketone oxide (MVK-OO) with H 2 O, H 2 S, NH 3,
their dimer forms, and CH 3 NH 2, have been studied. The reactions of (H 2 O) 2 and (NH 3) …