In this review article, we intend to highlight the basic electronic structure principles and
various reactivity descriptors as defined within the premise of conceptual density functional …

The influence of the extracted cinnamon essential oil (CiO) on the copper corrosion
resistance in acidified 3.0 wt% NaCl (pH= 2) medium was investigated by using …

In the present study, organic pyrene-based derivatives were selected for NLO investigation.
The reference compound named methyl (E)-2-cyano-3-(5-(pyren-1-yl) thiophen-2-yl)-3 …

Molecular mutagens and carcinogens are structures which carry chemical and electronic
properties that disturb and interact with the genomic machinery. Principally, a rule of thumb …

Machine learning algorithms were explored for the fast estimation of HOMO and LUMO
orbital energies calculated by DFT B3LYP, on the basis of molecular descriptors exclusively …

A donor–π–acceptor type series of Triphenylamine–dicyanovinylene-based chromophores
(DPMN1–DPMN11) was designed theoretically by the structural tailoring of π-linkers of …

We investigate the physical basis, validity, and limitations of the minimum electrophilicity
principle, MEP, which postulates that the sum of the electrophilicity indices,∑ ω, of the …

Highlights•Overview on available covalent warheads.•Design principles of covalent
fragment libraries.•Surrogate assay methodologies for testing reactivity.•Covalent screening …

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

Hardness and electrophilicity values for several molecules involved in different chemical
reactions are calculated at various levels of theory and by using different basis sets. Effects …