Intermolecular Interactions in Molecular Organic Crystals upon Relaxation of Lattice Parameters

Crystal structure prediction is based on the assumption that the most thermodynamically stable structure will crystallize first. The existence of other structures such as polymorphs or from counterenantiomers requires an accurate calculation of the electronic energy. Using atom-centered Gaussian basis functions in periodic Density Functional Theory (DFT) calculations in Turbomole, the performance of two dispersion-corrected functionals, PBE-D3 and B97-D, is assessed for molecular organic crystals of the X23 benchmark set. B97-D shows a MAE (mean absolute error) of 4 kJ/mol, compared to 9 kJ/mol for PBE-D3. A strategy for the convergence of lattice energies towards the basis set limit is outlined. A simultaneous minimization of molecular structures and lattice parameters shows that both methods are able to reproduce experimental unit cell parameters to within 4–5%. Calculated lattice energies, however, deviate slightly more from the experiment, i.e., by 0.4 kJ/mol after unit cell optimization for PBE-D3 and 0.5 kJ/mol for B97-D. The accuracy of the calculated lattice energies compared to the experimental values demonstrates the ability of current DFT methods to assist in the quest for possible polymorphs and enantioselective crystallization processes

The Future of Social Justice in Britain: A New Mission for the Community Legal Service

This paper explores the disjuncture in the New Labour Government between the largest reform in fifty years of the nation's Legal Aid system and the concurrent pursuit of progressive anti-poverty, social inclusion, community regeneration, and human rights social policies. The failure of the newly created Community Legal Service (CLS) to incorporate these policies reveals the contradictions in the Third Way's effort to reconcile private market, managerial efficiencies with the goals of advancing social justice. This failure to adopt a social justice mission for the reformed legal aid and advice system, it is argued, shows the limited vision of these reforms and defines an unfinished agenda for a second term Labour Government. The paper suggests what would constitute a social justice mission for the CLS.legal aid, social justice, Community Legal Services

Kinematics of the southern galaxy cluster Abell 3733

We report radial velocities for 99 galaxies with projected positions within 30 arcmin of the center of the cluster A3733 obtained with the MEFOS multifiber spectrograph at the 3.6-m ESO telescope. These measurements are combined with 39 redshifts previously published by Stein (1996) to built a collection of 112 galaxy redshifts in the field of A3733, which is used to examine the kinematics and structure of this cluster. We assign cluster membership to 74 galaxies with heliocentric velocities in the interval 10500-13000 km/s. From this sample of cluster members, we infer a heliocentric systemic velocity for A3733 of 11653{+74}{-76} km/s, which implies a mean cosmological redshift of 0.0380, and a velocity dispersion of 614{+42}{-30} km/s. The application of statistical substructure tests to a magnitude-limited subset of the latter sample reveals evidence of non-Gaussianity in the distribution of ordered velocities in the form of lighter tails and possible multimodality. Spatial substructure tests do not find, however, any significant clumpiness in the plane of the sky, although the existence of subclustering along the line-of-sight cannot be excluded.Comment: AA-LaTeX2e style; 10 pages, 2 Postscript figures, Table 1 appended. To be published in Astronomy and Astrophysics. Also available at ftp://pcess1.am.ub.es/pub/AA/a3733.ps.g

Are There Incongruent Ground States in 2D Edwards-Anderson Spin Glasses?

We present a detailed proof of a previously announced result (C.M. Newman and D.L. Stein, Phys. Rev. Lett. v. 84, pp. 3966--3969 (2000)) supporting the absence of multiple (incongruent) ground state pairs for 2D Edwards-Anderson spin glasses (with zero external field and, e.g., Gaussian couplings): if two ground state pairs (chosen from metastates with, e.g., periodic boundary conditions) on the infinite square lattice are distinct, then the dual bonds where they differ form a single doubly-infinite, positive-density domain wall. It is an open problem to prove that such a situation cannot occur (or else to show --- much less likely in our opinion --- that it indeed does happen) in these models. Our proof involves an analysis of how (infinite-volume) ground states change as (finitely many) couplings vary, which leads us to a notion of zero-temperature excitation metastates, that may be of independent interest.Comment: 18 pages (LaTeX); 1 figure; minor revisions; to appear in Commun. Math. Phy