Density functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFT-MD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD...

A relationship is proposed for the interfacial partitioning of protein in poly(ethylene glycol) (PEG)-phosphate aqueous two-phase system (ATPS). The relationship relates the natural logarithm of interfacial partition coefficient, ln G to the PEG concentration difference between the top and bottom phases, Δ[PEG], with the equation ln G=AΔ[PEG]+B. Results showed that this relationship provides go...

background: sediments are inseparable fractions of wetland ecosystems that work as a his-torical archive in the process of recording heavy metal aggregation changes. this study was carried out for assessing co, ni, and zn in sediment samples of mighan wetland using geo-accumulation index in 2013. methods:the sediment samples were taken from 11 stations. the samples were subjected to bulk digest...

in this paper, we present a binary-linear optimization model to prevent the spread of an infectious disease in a community. the model is based on the remotion of some connections in a contact network in order to separate infected nodes from the others. by using this model we nd an exact optimal solution and determine not only the minimum number of deleted links but also their exact positions. ...

drought is the main constraint limiting chickpea productivity which makes a considerable difference between the potential and actual yield. in order to evaluate the effect of drought stress on different morpho-physiological characteristics of chickpea, four distinct genotypes were studied in three sampling times (pre-stress, stress and recovery) with three replications. as the results implicate...

accumulation of trace metals in sediment can cause severe ecological impacts. the present study determines the elemental concentrations and chemical partitioning of heavy metals in surface sediment of shadegan wetland. shadegan wetland is one of the most important wetlands in southwest of iran and it is in ramsar-listed wetlands. for this purpose, 7 sampling stations were selected for sediment ...

Abstract Land-atmosphere interactions play an important role in the changes of extreme climates, especially hot spots land-atmosphere coupling. One linkages is coupling between air temperature and surface energy fluxes associated with soil moisture variability, vegetation change, human water/land management. However, existing studies on are mainly based parameterized solution climate model, whi...