A quantitative structure–activity relationship (QSAR) study of seventeen metal oxide
nanoparticles (MNPs), in regard to their photo-induced toxicity to bacteria Escherichia coli, was …

Metal oxide nanomaterials have exhibited excellent performance as nanomedicines in
photodynamic therapy (PDT) for cancer and infection treatment. Their unique and tunable …

Using density functional theory, we performed a theoretical comparative study of oxygen
adsorption on neutral and anionic Ag n and Au n clusters in a large size range of n = 2–25. …

The behaviors of a large number of GGA, meta‐GGA, and hybrid‐GGA density functionals in
describing the spin‐state energetics of iron porphyrins and related compounds have been …

A theoretical study of the electronic structure, bonding, and properties of unligated and
ligated manganese II porphyrins and phthalocyanines has been carried out “in detail” using a …

The triazines are a group of chemically similar herbicides including atrazine, cyanazine, and
propazine, primarily used to control broadleaf weeds. About 64 to 80 million lbs of atrazine …

DFT/TDDFT calculations have been carried out for a series of silver and gold nanorod clusters
(Ag n , Au n , n = 12−120) whose structures are of cigar-type. Pentagonal Ag n clusters …

A study has been made of the ability of neural networks to estimate the aqueous solubility of
a wide range of organic compounds. A training set of 331 compounds was used and the …

A theoretical comparative study of a series of five- and six-coordinate iron porphyrins, FeP(L)
and FeP(L)(O 2 ), has been carried out using DFT methods, where P = porphine and L = …

Using the semi‐empirical AM1 method, 302 compounds have been studied and equilibrium
properties calculated. Functions based on linear combinations of subsets of calculated …