This work is a continuation of research on a correlation between the molecular structure and electronic charge distribution of phenolic compounds and their biological activity. The influence of lithium, sodium, potassium, rubidium and cesium cations on the electronic system of trans o-coumaric (2-hydroxy-cinnamic) acid was studied. We investigated the relationship between the molecular structur...

Considering the significance of progesterone receptor (PR) modulators, the present study is explored to envisage the biophoric signals for binding to selective PR subtype-A using ligand-based quantitative structure activity relationship (QSAR) and pharmacophore space modeling studies on nonsteroidal substituted quinoline and cyclocymopol monomethyl ether derivatives. Consensus QSAR models (Trai...

High entropy oxides are entropy-stabilised that adopt specific disordered structures due to stabilisation. They a new class of materials utilises the high-entropy concept first discovered in metallic alloys. can have interesting properties interactions at electronic level and be combined with other make composite structures. The design meta-materials utilise this solve real-world problems may p...

A simple relation between the optical electronegativity, energy gap, refractive index and electronic polarizability is given for ternary chalcopyrite semiconductors. Energy gap has been evaluated from the optical electronegativity whereas refractive index and electronic polarizability values have been evaluated from the energy gap by proposing a linear relation between them. The calculated valu...

The binary synthetic compounds of Pt with chalcogens (O, S, Se, Te), pnictogens (As, Sb, Bi), and intermetallic Ga, In, Sn various stoichiometry were studied via X-ray absorption spectroscopy (XAS). partial atomic charges in the computed using quantum chemical density functional theory (DFT) based methods: Bader (QTAIM) method, density-derived electrostatic (DDEC6) approach. Strong positive cor...