Density functional theory calculation of lipophilicity for organophosphate type pesticides

Determination of concentration of organophosphate pesticides

Pesticides are used extensively in agricultural lands in Northern provinces of Iran which makes river ecosystems more vulnerable to pesticides pollution. This study was conducted in three river estuaries (Babolrud, Tajanrud and Gorganrud), focusing mainly on the concentration levels of organophosphate pesticides (diazinon, malathion, azinphos-methyl) in the muscle tissue of golden mullet fish, ...

Density functional theory calculation of edge stresses in monolayer MoS2

Calculation of phononic and thermal properties of the CaB2 using the perturbation density functional theory (Research Article)

In this paper, the phononic structure and Enthalpy of CaB2 compound in simple hexagonal and orthorhombic phase have been investigated. The calculations were performed using the pseudo-potential method in the framework of the density functional theory and using the Quantum-Espresso code. Using the group theory and the characteristic table of the composition point group, the phonon modes were ide...

Biosensors for direct determination of organophosphate pesticides.

Direct, selective, rapid and simple determination of organophosphate pesticides has been achieved by integrating organophosphorus hydrolase with electrochemical and opitical transducers. Organophosphorus hydrolase catalyzes the hydrolysis of a wide range of organophosphate compounds, releasing an acid and an alcohol that can be detected directly. This article reviews development, characterizati...

A Density Functional Theory Study of Structure of Phosphonic Acid

The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...