Four phenylurea herbicides (isoproturon, chlortoluron, diuron and linuron) were dissolved in different water matrices in order to study their chemical degradation by using UV radiation, ozone and some advanced oxidation processes (UV/H2O2, O3/H2O2, Fenton reagent and the photoFenton system). The waters used were: ultra-pure water, a commercial mineral water, a groundwater and a surface water ta...

Quantum fluid density functional theory has been used to study the time evolution of various reactivity parameters such as hardness, electrophilicity, entropy, chemical potential, polarizability, electronegativity etc. in a confined environment during time dependent processes like atom-ion collision and atom-field interaction. Responses in the reactivity parameters of the helium atom, in the dy...

The rotational spectra of the monoterpenoids menthol, menthone, and isomenthone are reported in the frequency range of 2-8.5 GHz, obtained with broadband Fourier-transform microwave spectroscopy. For menthol only one conformation was identified under the cold conditions of the molecular jet, whereas three conformations were observed for menthone and one for isomenthone. The conformational space...

Nineteen physicochemical properties of natural amino acids are correlated by combination of a large number of molecular descriptors considering simple connectivity of atoms, their topological orientations in two dimensions and quantum-chemical molecular descriptors describing interactions among them. All the molecular descriptors are amalgamated to generate the principal components, which are d...

The history and development of microwave spectroscopy and nuclear magnetic resonance (NMR) spectroscopy have much in common. In this Account, we discuss the less widely appreciated connections between the parameters measured using the two techniques. Selected examples from our laboratory and from the recent literature attest to the utility and importance of these connections. For example, how a...

a comprehensive study of schottky barrier mosfet (sbmosfet) scaling issue is performed to determine the role of wafer orientation and structural parameters on the performance of this device within non-equilibrium green's function formalism. quantum confinement increases the effective schottky barrier height (sbh). (100) orientation provides lower effective schottky barrier height in comparison ...

in this research, the interactions of hcn gas with pristine, ga-, n- and gan-doped of boron phosphide nanotube (bpnts) were investigated by using density function theory (dft). the structure, electrical and nqr parameters, quantum descriptors involving energy gap, global hardness, global softness, electrophilicity, electronic chemical potential and electronegativity were calculated. the adsorpt...

background: the spread of urbanization in floodplains as well as increase of industrial and agricultural activities in river discharges may lead to water pollution by physical, chemical and biological pollutants. one of the major concerns in monitoring the water resources system is indentifying major quality parameters and determining a relationship between physical and chemical parameters. thi...

A quantum network is constructed of straight quantum wiresthe leads, of constant width,and quantum wells, which play roles of the vertex domains of the network. Basic element of the network is the junction: a detail of the network consisting of a single compact quantum well and few semi-infinite wires attached to it. In the theoretical study of the one-body transport on a junction, the role of ...

Over the past decade, the chemical behavior of flavonoids as antioxidants has become the subject ofintense experimental research. Plants represent a main source of natural antioxidants that might serveas leads for the development of novel drugs. Malva sylvestris L. known to have various medicinalproperties since several decade ago, were evaluated for their antioxidant compounds ,Most of thesebi...