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 ...

If string theory describes nature, then charged black holes are not described by the Reissner-Nordstrøm solution. This solution must be modified to include a massive dilaton. In the limit of vanishing dilaton mass, the new solution can be found by a generalization of the Harrison transformation for the Einstein-Maxwell equations. These two solution generating transformations and the resulting b...

In this paper, we show an improved bound and new algorithm for the online square-into-square packing problem. This twodimensional packing problem involves packing an online sequence of squares into a unit square container without any two squares overlapping. The goal is to find the largest area α such that any set of squares with total area α can be packed. We show an algorithm that can pack an...

Set-theoretic solutions of the Yang–Baxter equation form a meeting-ground mathematical physics, algebra and combinatorics. Such solution (X, r) consists set X bijective map \(r:X\times X\rightarrow X\times X\) which satisfies braid relations. In this work we study braided group \(G=G(X,r)\) an involutive square-free finite order n cyclic index \(p=p(X,r)\) \(\mathbf{k} [G]\) over field \). We s...

In this paper we investigate the pseudoparabolic equation ∂tc = div { k (c) μ ( − P ′ C (c)∇c + τ∇∂tc + gρen )} , where τ is a positive constant, c is the moisture content, k is the hydraulic conductivity and PC is the static capillary pressure. This equation describes unsaturated flows in porous media with dynamic capillary pressure saturation relationship. In general, such models arise in a n...

Molecular dynamics simulations are performed of bovine pancreatic trypsin inhibitor in a cryosolution over a range of temperatures from 80 to 300 K and the origins identified of elastic dynamic neutron scattering from the solution. The elastic scattering and mean-square displacement calculated from the molecular dynamics trajectories are in reasonable agreement with experiments on a larger prot...