Rainfall is one of the most important climatic variables in the hydrology cycle. In flood estimation as well as environmental pollution studies in medium to large watersheds not only mus temporal pattern of rainfall t be known, but also the knowledge of its spatial distribution is required. Estimation of daily rainfall distribution without comparison and selection of suitable methods may lead...

Trehalose is a non-reducing disaccharide that is present in diverse organisms ranging from bacteria and fungi to invertebrates, in which it serves as an energy source, osmolyte or protein/membrane protectant. The occurrence of trehalose and trehalose biosynthesis pathway in plants has been discovered recently. Multiple studies have revealed regulatory roles of trehalose-6-phosphate, a precursor...

The accuracy of DFT-optimised geometries of the symmetrical pincer palladacycles PdNCN and PdSCS, [ClPd{2,6-(Me2NCH2)2C6H3}] and [ClPd{2,6-(MeSCH2)2C6H3}] respectively, has been evaluated by investigating the performance of eight commonly used density functionals with four combinations of basis set, in reproducing their X-ray crystal structures. It was found that whilst the ωB97XD functional pe...

Some theoretical properties were analyzed and compared with the experimental data for Tamoxifen molecule, a drug commonly used as complementary therapy for breast cancer. The molecular structure and some chemical reactivity parameters were calculated through Density Functional Theory using different functionals, including B3LYP, PBE0, PBEPBE, TPSS, TPSSh and the M05 and M06 density functionals ...

In 2009 Odashima and Capelle (OC) showed a way to design a correlation-only density functional that satisfies a Lieb-Oxford bound on the correlation energy, without empirical parameters and even without additional theoretical parameters. However, they were only able to test a size-inconsistent version of it that employs total energies. Here, we show that their alternative size-consistent form t...

We present an inverse modeling technique to determine the two-dimensional ~2D! dopant profile of a metal–oxide–semiconductor field-effect transistor from electrical measurements. In our method, the profile is formulated using two tensor product splines ~TPSs!. This analytical representation is general, compact, and flexible. It simplifies the profile determination problem to the extraction of t...

A new approach stemming from the adiabatic-connection (AC) formalism is proposed to derive parameter-free double-hybrid (DH) exchange-correlation functionals. It is based on a quadratic form that models the integrand of the coupling parameter, whose components are chosen to satisfy several well-known limiting conditions. Its integration leads to DHs containing a single parameter controlling the...

In radiotherapy treatment portal images and digitally reconstructed radiographs (DRRs) are the most frequently used image-guidance systems to monitor patient set-up during clinical routine. DRR is therefore a critical element in the process of virtual simulation and patient position verification in radiotherapy. The aim of this work was to assess the geometric reliability of the DRR generated b...