using the gaussian 2003 software and mp2/ 6–311 ++ g** method for he: he, ne:ne andmp2/6-31g method for ar: ar, kr: kr and hf/sto-3g method for xe: xe, the optimizedinteraction energies between two like atoms of rare gases (he, ne, ar, kr and xe) as a functionof the distances between the centers of two considered atoms were evaluated and the resultswere interpreted according to the lennard – jo...

using the gaussian 2003 software and mp2 /6 – 311+ g method for the c2h4 : o2, co:cl2 andco2:co2 pairs and mp2/6-311++g** method for the co2:h2o pair and b3lyp/6-31g methodfor the o2:o2 pair the optimized interaction energies between two considered pair molecules ofstudied gases(c2h4:o2, co:cl2, co2:h2o, o2:o2 and co2:co2 pairs) as a function of thedistances between the centers of two considere...

We apply conformal solution theory and extend to mixtures a recently derived equation of state for glass-forming liquids. The equation of state is based on the statistical properties of the multidimensional potential energy surface as a function of a macroscopic system’s degrees of freedom (energy landscape), and allows the calculation of an ideal glass transition locus, along which the configu...

The Lennard-Jones (LJ) Potential Energy Problem is to construct the most stable form of N atoms of a molecule with the minimal LJ potential energy. This problem has a simple mathematical form

We improve the best known lower bounds on the distance between two points of a Morse cluster in R, with ρ ∈ [4.967, 15]. Our method is a generalization of the one applied to the Lennard-Jones potential in [2], and it also leads to improvements of lower bounds for the energy of a Morse cluster. Some of the numerical results have been announced in [1].

In this paper we derive a lower bound, independent from the number of atoms N , for the minimal interatomic distances between atoms in a cluster whose total energy is modelled by means of the so called Morse potential. A similar result was previously proven for Lennard-Jones clusters but the proof can not be extended to Morse clusters. Besides the theoretical interest, the derivation of this lo...

Let F be a finite group with a Sylow 2-subgroup S that is normal and abelian. Using hyperelementary induction and cartesian squares, we prove that Cappell’s unitary nilpotent groups UNil∗(Z[F ];Z[F ],Z[F ]) have an induced isomorphism to the quotient of UNil∗(Z[S];Z[S],Z[S]) by the action of the group F/S. In particular, any finite group F of odd order has the same UNil-groups as the trivial gr...

This paper argues that significant research and teaching in experimental phonetics at UCL preceded the establishment of the laboratory in 1912 by almost a decade. The forgotten work of E. R. Edwards [1] combined descriptive and experimental approaches in a pioneering study of Japanese. Recently recovered artefacts, and a close reading of the early publications of Daniel Jones (DJ), reveal a sur...

MOTIVATION Computational studies of the energetics of protein association are important for revealing the underlying fundamental principles and for designing better tools to model protein complexes. The interaction cutoff contribution to the ruggedness of protein-protein energy landscape is studied in terms of relative energy fluctuations for 1/r(n) potentials based on a simplistic model of a p...

The nature of Bence Jones proteins is developed by a review of the pertinent literature. This is followed by a discussion of their metabolism and catabolism under normal and abnormal clinical conditions. Various methods for the detection of Bence Jones proteins are critically reviewed and the significance of these pro­ teins in various disorders is assessed.