A review is presented of the design and application of genetic algorithms for the geometry optimisation of clusters and nanoparticles, where the interactions between atoms, ions or molecules are described by a variety of potential energy functions. A general introduction to genetic algorithms is followed by a detailed description of the genetic algorithm program that we have developed to identi...

The use of the power and energy functional in the analysis of the electric circuits makes it possible to appreciate the energetic equilibrium state attained in the circuit at a certain moment. This paper is concerned with a demonstration of the principle of minimum dissipated active power for the steady state circuits under nonsinusoidal conditions. It is shown that the equilibrium state is one...

Spherical nanoparticles (NPs) of size 14 nm, made intermetallic Fe2CoAl (FCA) Heusler alloy, are synthesized via the co-precipitation and thermal deoxidization method. X-ray diffraction (XRD) selected area electron (SAED) patterns confirm that present nanoalloy is crystallized in A2-disordered cubic structure. Magnetic field (H) temperature (T) dependent magnetization (M) results reveal NPs sof...

The preparation and spectroscopic characterization of a CO-inhibited [FeFe] hydrogenase with a selectively (57)Fe-labeled binuclear subsite is described. The precursor [(57)Fe2(adt)(CN)2(CO)4](2-) was synthesized from the (57)Fe metal, S8, CO, (NEt4)CN, NH4Cl, and CH2O. (Et4N)2[(57)Fe2(adt)(CN)2(CO)4] was then used for the maturation of the [FeFe] hydrogenase HydA1 from Chlamydomonas reinhardti...

Decorating of Transition metals (TMs) on the "AlMg" nanoalloy has been studied basis Langmuir adsorption applying "ONIOM" model with three levels «high, medium and low» by using "LANL2DZ /6-31+G(d,p)/EPR-III", "semi-empirical" "MM2" functions. The fluctuation "NQR" estimated inhibiting role pyridine alkylpyridines containing 2-picoline (2Pic), 3-picoline (3Pic) ,4-picoline (4Pic), 2,4-lutidine ...

We formulate nanoalloy structure prediction as a mixed-variable optimisation problem, where the homotops can be associated with an effective, quasi-combinatorial energy landscape in permutation space. We survey this effective landscape for a representative set of binary systems modelled by the Gupta potential. In segregating systems with small lattice mismatch, we find that homotops have a rela...