Minimalist peptidomimetic cyclophanes as strong organogelators

L-Valine containing cyclophanes have been shown to gelate organic solvents leading to soft materials with a clear expression of their chirality at the supramolecular level.     

First-principles study of the temperature-pressure phase diagram of BaTiO3

We investigate the temperature-pressure phase diagram of BaTiO3 using a first-principles effective-Hamiltonian approach. We find that the zero-point motion of the ions affects the form of the phase diagram dramatically. Specifically, when the zero-point fluctuations are included in the calculations, all the polar (tetragonal, orthorhombic, and rhombohedral) phases of BaTiO3 survive down to 0 K, while only the rhombohedral phase does otherwise. This behavior results from a practical equivalence between thermal and quantum fluctuations. Our work confirms the essential correctness of the phase diagram proposed by Ishidate et al. [Phys. Rev. Lett. 78, 2397 (1997)]].     

Specific and nonspecific collapse in protein folding funnels

Experiments with fast folding proteins are beginning to address the relationship between collapse and folding. We investigate how different scenarios for folding can arise depending on whether the folding and collapse transitions are concurrent or whether a nonspecific collapse precedes folding. Many earlier studies have focused on the limit in which collapse is fast compared to the folding time; in this work we focus on the opposite limit where, at the folding temperature, collapse and folding occur simultaneously. Real proteins exist in both of these limits. The folding mechanism varies substantially in these two regimes. In the regime of concurrent folding and collapse, nonspecific collapse now occurs at a temperature below the folding temperature (but slightly above the glass transition temperature).     

A comment on the potential in heavy quarkonium quantum-mechanical systems

I discuss the characteristics of the non-relativistic potential responsible for the ψ and ? systems. In particular a comparison is made between the recently advocated flavour independent power behaved potential and the QCD inspired Coulomb + linear potential. The ratios $\text{ΔM}{}_{\mathrm{?}}\text{ΔM}{}_{\mathrm{\psi }}$ of radical excitation energy level differences are used as sensitive tests to the r dependence of V(r). Deviations of these ratios from a constant value may indicate a gradual increase in the effective power of the potentials as r increases (in agreement with the Coulomb + linear potential). Decisive tests have to come from the not yet discovered toponium family where the ratios $\text{ΔM}{}_{\mathrm{T}}\text{ΔM?}$ should start to become greater than 1 if a singularity of the potential exists at r → 0.     

Nuclear masses set bounds on quantum chaos

It has been suggested that chaotic motion inside the nucleus may significantly limit the accuracy with which nuclear masses can be calculated. Using a power spectrum analysis we show that the inclusion of additional physical contributions in mass calculations, through many-body interactions or local information, removes the chaotic signal in the discrepancies between calculated and measured masses. Furthermore, a systematic application of global mass formulas and of a set of relationships among neighboring nuclei to more than 2000 nuclear masses allows one to set an unambiguous upper bound for the average errors in calculated masses, which turn out to be almost an order of magnitude smaller than estimated chaotic components.     

Consistent discretization and loop quantum geometry

We apply the "consistent discretization" approach to general relativity leaving the spatial slices continuous. The resulting theory is free of the diffeomorphism and Hamiltonian constraints, but one can impose the diffeomorphism constraint to reduce its space of solutions and the constraint is preserved exactly under the discrete evolution. One ends up with a theory that has as physical space what is usually considered the kinematical space of loop quantum geometry, given by diffeomorphism invariant spin networks endowed with appropriate rigorously defined diffeomorphism invariant measures and inner products. The dynamics can be implemented as a unitary transformation and the problem of time explicitly solved or at least reduced to a numerical problem. We exhibit the technique explicitly in (2+1)-dimensional gravity.     

Empirical modeling of human face kinematics during speech using motion clustering

In this paper we present an algorithm for building an empirical model of facial biomechanics from a set of displacement records of markers located on the face of a subject producing speech. Markers are grouped into clusters, which have a unique primary marker and a number of secondary markers with an associated weight. Motion of the secondary markers is computed as the weighted sum of the primary markers of the clusters to which they belong. This model may be used to produce facial animations, by driving the primary markers with measured kinematic signals.     

Fermi-like behavior of weakly vibrated granular matter

Vertical movement of zirconia-yttria stabilized 2 mm balls is measured by a laser facility at the surface of a vibrated 3D granular matter under gravity. Realizations z(t) are measured from the top of the container by tuning the fluidized gap with a 1D measurement window in the direction of the gravity. The statistics obeys a Fermi-like configurational approach which is tested by the relation between the dispersions in amplitude and velocity. We introduce a generalized equipartition law to characterize the ensemble of particles which cannot be described in terms of a Brownian motion. The relation between global granular temperature and the external excitation frequency is established.