Electron localisation in static and time-dependent one-dimensional model systems

Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can vary considerably between different ground-state systems, and can also be strongly disrupted, as a function of time, when a system is driven by an applied electric field. We use our new measure to assess the well-known electron localization function (ELF), both in its approximate single-particle form (often applied within density-functional theory) and its full many-particle form. The full ELF always gives an excellent description of localization, but the approximate ELF fails in time-dependent situations, even when the exact Kohn-Sham orbitals are employed.Comment: 7 pages, 4 figure

Understanding thio-effects in simple phosphoryl systems : role of solvent effects and nucleophile charge.

Recent experimental work (J. Org. Chem., 2012, 77, 5829) demonstrated pronounced differences in measured thio-effects for the hydrolysis of (thio)phosphodichloridates by water and hydroxide nucleophiles. In the present work, we have performed detailed quantum chemical calculations of these reactions, with the aim of rationalizing the molecular bases for this discrimination. The calculations highlight the interplay between nucleophile charge and transition state solvation in SN2(P) mechanisms as the basis of these differences, rather than a change in mechanism

Learning From Early Attempts to Generalize Darwinian Principles to Social Evolution

Copyright University of Hertfordshire & author.Evolutionary psychology places the human psyche in the context of evolution, and addresses the Darwinian processes involved, particularly at the level of genetic evolution. A logically separate and potentially complementary argument is to consider the application of Darwinian principles not only to genes but also to social entities and processes. This idea of extending Darwinian principles was suggested by Darwin himself. Attempts to do this appeared as early as the 1870s and proliferated until the early twentieth century. But such ideas remained dormant in the social sciences from the 1920s until after the Second World War. Some lessons can be learned from this earlier period, particularly concerning the problem of specifying the social units of selection or replication

Reconstructing the global topology of the universe from the cosmic microwave background

If the universe is multiply-connected and sufficiently small, then the last scattering surface wraps around the universe and intersects itself. Each circle of intersection appears as two distinct circles on the microwave sky. The present article shows how to use the matched circles to explicitly reconstruct the global topology of space.Comment: 6 pages, 2 figures, IOP format. To be published in the proceedings of the Cleveland Cosmology and Topology Workshop 17-19 Oct 1997. Submitted to Class. Quant. Gra

Effects of isospin and momentum dependent interactions on thermal properties of asymmetric nuclear matter

Thermal properties of asymmetric nuclear matter are studied within a self-consistent thermal model using an isospin and momentum dependent interaction (MDI) constrained by the isospin diffusion data in heavy-ion collisions, a momentum-independent interaction (MID), and an isoscalar momentum-dependent interaction (eMDYI). In particular, we study the temperature dependence of the isospin-dependent bulk and single-particle properties, the mechanical and chemical instabilities, and liquid-gas phase transition in hot asymmetric nuclear matter. Our results indicate that the temperature dependence of the equation of state and the symmetry energy are not so sensitive to the momentum dependence of the interaction. The symmetry energy at fixed density is found to generally decrease with temperature and for the MDI interaction the decrement is essentially due to the potential part. It is further shown that only the low momentum part of the single-particle potential and the nucleon effective mass increases significantly with temperature for the momentum-dependent interactions. For the MDI interaction, the low momentum part of the symmetry potential is significantly reduced with increasing temperature. For the mechanical and chemical instabilities as well as the liquid-gas phase transition in hot asymmetric nuclear matter, our results indicate that the boundary of these instabilities and the phase-coexistence region generally shrink with increasing temperature and is sensitive to the density dependence of the symmetry energy and the isospin and momentum dependence of the nuclear interaction, especially at higher temperatures.Comment: 21 pages, 29 figure

Loss of expression of ATM is associated with worse prognosis in colorectal cancer and loss of Ku70 expression is associated with CIN

Repair of double strand DNA breaks (DSBs) is pivotal in maintaining normal cell division and disruption of this system has been shown to be a key factor in carcinogenesis. Loss of expression of the DSB repair proteins have previously been shown to be associated with poorer survival in colorectal cancer. We wished to ascertain the relationship of altered expression of the DSB repair proteins γ-H2AX (gamma-H2AX), ATM and Ku70 with biological and clinico-pathological features of colorectal cancer. 908 tumours from the VICTOR clinical trial of stage II/III colorectal cancer were analysed for expression of γ-H2AX, ATM and Ku70 using immunohistochemistry. Expression levels were correlated with CIN and with diseasefree survival, correcting for microsatellite instability, BRAF/KRAS mutation status, Dukes stage, chemo/radiotherapy, age, gender and tumour location. Down-regulated Ku70 expression was associated with chromosomal instability (p=0.029) in colorectal cancer. Reduced ATM expression was an independent marker of poor disease-free survival (HR=1.67, 95% CI 1.11-2.50, p=0.015). For Ku70, further studies are required to investigate the potential relationship of non-homologous end joining with chromosomal instability. Loss of ATM expression might serve as a biomarker of poor prognosis in colorectal cancer