The accuracy of several low-cost methods (harmonic oscillator approximation, CT-Comega, SR-TDPPI-HS, and TDPPI-HS) for calculating one-dimensional hindered rotor (1D-HR) partition functions is assessed for a test set of 644 rotations in 104 organic molecules, using full torsional eigenvalue summation (TES) as a benchmark. For methods requiring full rotational potentials, the effect of the resol...

Log Kow values for 14 heterocyclic nitrogen compounds (by traditional shake-flask method) were reported. Reverse phase–high-performance liquid chromatography (RP-HPLC) method and three estimation models—linear solvation energy relationship, molecular connectivity indices (MCIs), and quantum chemical descriptors—were used to study the partition mechanism and to establish the correlations of the ...

In the present study, natural convective heat transfer in a partitioned square cavity utilizing nanofluids is studied. The vertical left and right walls are considered as the hot and cold walls, respectively and the partitions assumed to be adiabatic. The nanofluid used in this study is Al2O3 with the volume fraction of 20%. It is assumed that nanofluid is a single phase f...

Partition curves are widely used to determine the spiral separator efficiency. In this work, the partition curves were used in order to investigate the particle transportation to concentrate and tailing streams. Simulation of fine particle removal using the size-by-size partition curves showed that the recovery of gangue particles to concentrate can decrease 8.7%. It also showed that the recove...

A complete partition of a graph is a partition of the vertex set such that any two classes are connected by an edge. We consider the problem of finding a complete partition maximizing the number of classes. This relates to clustering into the greatest number of groups so as to minimize the diameter (inter-cluster connectivity) without concern for the intra-cluster topology. We give a randomized...

Motivated by the recent conjecture of Ooguri, Strominger and Vafa, we compute the semi-canonical partition function of BPS black holes in N = 4 and N = 8 string theories, to all orders in perturbation theory. Not only are the black hole partition functions surprisingly simple; they capture the full topological string amplitudes, as expected from the OSV conjecture. The agreement is not perfect,...

transfusion-dependent patients such as those suffering from β-thalassaemia develop a fatal secondary haemosiderosis and consequently a selective iron chelator must be used to relieve such iron overload. 3- hydroxypyridin-4-ones are selective for iron(iii) under most biological conditions, but unlike desferrioxamine, are efficiently absorbed when administered orally. in this study, the synthesis...

iron overload is a serious clinical condition which can be largely prevented by the use of iron-specific chelating agents. in this study, the synthesis and determination of partition coefficients (kpart) of a range of n-alkyl hydroxypyridinones, as orally active iron chelators, are described. synthesis of n-aryl hydroxypyridinones was achieved via a single step synthetic pathway. in this method...