The rational selection of organic reactions in polymer synthesis is an important research
content of polymer science. In recent years, multicomponent reaction as an efficient and …

Nanoscale-interfaced cellulose nanomaterials are extracted from polysaccharides, which
are widely available in nature, biocompatible and biodegradable. Moreover, the latter have …

The current study delves into the mechanistic intricacies of azide-alkyne cycloaddition
reactions (MAAC) catalyzed by transition metals (M= Cu, Ag, and Au) bound to N …

In this work, the decomposition of a prototypical azide, isopropyl azide, both in the ground
and excited states, has been investigated through the use of multiconfigurational CASSCF …

This study investigated the catalytic behavior of NHC-X ligands (X= F, Cl, Br, I) in
cycloaddition reactions, focusing on both mononuclear and binuclear pathways. Using NCI …

The bond breaking and forming in chemical reactions is a typical rare event, which is one of
the difficult problems in molecular dynamics simulations. Numerous enhanced sampling …

This study evaluated the catalytic efficiency of Au (I), Ag (I), and Cu (I) complexes in the
azide‒alkyne cycloaddition (AAC) reaction through density functional theory (DFT) …

Bulk azide–alkyne cycloaddition between 1-azidodecane and phenyl propargyl ether is
studied in detail under the conditions of linear heating. The reaction mechanism involves …

The timescale involved in chemical reactions is quite often beyond that of normal molecular
dynamics simulations. Here, we combine metadynamics with selective integrated tempering …

This work studies the photochemical and thermal decompositions of azidoacetonitrile
(N3CH2CN) from both the experimental and theoretical points of view. The data of the …