Holly E Holmes, Frances Wiseman, James M O'Callaghan, Jack A Wells, Victor LJ Tybulewicz, Elizabeth MC Fisher, and Mark F Lythgoe Centre for Advanced Biomedical Imaging, University College London, London, Greater London, United Kingdom, Department of Neurodegenerative Disease, Institute of Neurology, London, Greater London, United Kingdom, MRC National Institute for Medical Research, London, Gr...

The observed decrease in local mode anharmonicity with increasing methyl substitution in butane is related to a change in potential energy along a methyl CH-stretching coordinate. The potential energy change is modeled by Lennard-Jones 6-12 and Morse potentials and the resultant potential parameters are discussed.

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...

We have designed several schemes to reduce the number of parameters in the problem of minimizing the total energy of Lennard Jones clusters We will discuss our schemes development in three dimensions The value of our work lies in the simplicity with which it provides a new approach to problems involving huge Lennard Jones clusters

Model calculations of Langmuir monolayers: Pressure effects on tilting behavior of idealized amphiphiles" (1996). Model amphiphiles consisting of lines of Lennard-Jones ͑LJ͒ centers are investigated to determine the effect of pressure and molecular geometry on ground-state tilting behavior. Both the amphiphile length and the intramolecular distance between LJ centers is varied. The results give g...

Physically motivated expressions for the transport cross sections describing classical scattering in the Lennard-Jones potential are proposed. These expressions, which agree with the numerical results better than to within ±1%, can be easy implemented in practical situations. Some relevant examples are provided.

This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NV T ensemble. Paper IV [N. Gnan et al., J. Chem. Phys. 131, 234504 (2009)] showed that strongly correlating liquids have “isomorphs”, which are curves in the phase diagram al...

As r e s e a r c h i n n a t u r a l l a n g u a g e p r o c e s s i n g spawns c o m m e r c i a l p r o d u c t s , a s i t now b e g i n s Co, o u r r e s e a r c h communi ty a c q u i r e s new e t h i c a l and p r a c t i c a l r e s p o n s i b i l i t i e s . All software packages have limitations, and research progress consists in d e v i s i n g t e c h n i q u e s t h a t l e a d t ...

This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble. Paper IV [N. Gnan et al., J. Chem. Phys. 131, 234504 (2009)] showed that strongly correlating liquids have "isomorphs," which are curves in the phase diagram alo...

This paper investigates a non-commutative first-order sequent calculus NCLK. For that, this paper extends a non-commutative positive fragment to a full first-order sequent calculus LK− having antecedent-grouping and no right exchange rule. This paper shows (1) NCLK is equivalent to LJ, (2) NCLK with the exchange rule is equivalent to LK, (3) LK− is equivalent to LJ, and (4) translations between...