the acidity constants (pka) of thirty four (34) ;-substituted carboxylic acids in aqueous solution havebeen calculated using conductor-like polarizable continuum (c-pcm) solvation model. the gasphaseenergies at the density functional theory (dft-mpw1pw91) and solvation energies athartree fock (hf) are combined to estimate the pka values which are very close to the experimentalvalues where, and ...

I the last two decades, a number of algorithms for the linear single-commodity min-cost flow (MCF) problem have been proposed, and several efficient codes are available that implement different variants of the algorithms. The practical significance of the algorithms has been tested by comparing the time required by their implementations for solving “from-scratch” instances of MCF, of different ...

Wavelets are often characterized through their number of vanishing moments. The more vanishing moments a wavelet has the better are the compaction properties for low-order polynomial signals. However, when bounding wavelets on intervals in order to define wavelet transforms over regions of arbitrary support, some of the moment properties get lost. This is typically accompanied with a loss of co...

We consider the problem of detecting multiple changepoints in large data sets. Our focus is on applications where the number of changepoints will increase as we collect more data: for example in genetics as we analyse larger regions of the genome, or in finance as we observe time-series over longer periods. We consider the common approach of detecting changepoints through minimising a cost func...

During this STSM, together with my host Prof. Edith Elkind, we initiated the study of the following social choice problem. There is a set of issues, a set of voters, and a set of candidates. Candidates approve or disapprove issues, whereas voters have cardinal valuations for the issues; the valuation of a voter for an issue indirectly implies whether the voter wants the issue to be approved or ...

The “linear convolution” of two n-long sequences x and y is commonly performed by extending the input sequences with zeroes to length 2p, where p is the smallest power of two greater than or equal to n, and then evaluating the circular convolution of these sequences using power-of-two FFTs. This approach clearly favors power-of-two input sequences sizes, with abrupt increases in computational c...

5 Large eddy simulation (LES) is computationally extremely expensive for the investigation of wall-bounded turbulent flows at high Reynolds numbers. A way to reduce the computational cost of LES by orders of magnitude is to combine LES equations with Reynolds-averaged Navier-Stokes (RANS) equations used in the near-wall region. A large variety of such hybrid RANS-LES methods are currently in us...

We use a specific implementation of discrete differential geometry to describe Dirac-Kähler fermions in such a way that we can separate their chiral and flavour components. The formulation introduces additional lattices so that on each lattice there is a single field of definate chirality. Within this framework, we define an non-compact Abelian gauge theory. Chiral fermions at low computational...

In this paper, we propose new computational intelligence sequential hybrid architectures involving Genetic Programming (GP) and Group Method of Data Handling (GMDH) viz. GP-GMDH, GMDH-GP and recurrent architecture for Genetic Programming (GP) for software cost estimation. Three linear ensembles based on (i) arithmetic mean (ii) geometric mean and (iii) harmonic mean are also developed. We also ...