With the accumulation of chemical and biological experimental data and the continuous
development of mathematical statistical algorithms, quantitative structure–activity …

This paper results from a round table discussion at the CCTC2018 Conference in Changsha
City, Hunan, China, in December 2018. It presents a report on the status, prospects, and …

The aim of the current research article is to present the supramolecular features in the crystal
structure of seven novel coumarin derivatives, their structural modification due to the …

The catalytic mechanism of H2 activation by a carbenoid aluminum compound is analyzed
in great detail. On the basis of the reaction force analysis, the electronic activity that takes …

In this publication, we propose a new set of reactivity/selectivity descriptors, derived within a
Rayleigh–Schrödinger perturbation theory framework, for chemical systems undergoing an …

The selectivity and the mechanism of the uncatalyzed and AlCl3 catalyzed hetero‐Diels–
Alder reaction (HDR) between ([E]‐4‐methylpenta‐2, 4‐dienyloxy)(tert‐butyl) dimethylsilane …

In this paper, we show that trans effects in octahedral complexes can primarily be related to
differences in the ability, for a given ligand, to cede electron density to the metal cation under …

In this study, the density functional theory (DFT) at the gradient-corrected correlation
functional of Lee-Yang-Parr (B3LYP) functional with 6-311++ G (2d, 2p), correlation …

The reason why the local softness (LS) and the local hyper-softness (LHS) allow
comparisons of local reactivities among molecular systems of similar or different sizes is …

The abiotic reaction products of polycyclic aromatic hydrocarbons (PAHs) with hydroxyl
radicals (• OH) and nitrate radicals (• NO3) are nitro-, oxygen-, and hydroxyl-containing …