Selection rules for multiphonon transitions at tetrahedral lattice sites

Selection rules for the involvement of phonons of the host crystal in multiphonon transitions associated with substitutional impurities having either a |s> or |p> localized state are derived. It is shown that for P₁ → P₁ transitions only LA and LO phonons are important, and also that a P₄ localized state couples with all phonons. The latter, plus the lack of a selection bar, suggests that such impurity states are more strongly coupled to the lattice that P₁ states.     

Renin inhibition by substituted piperidines: a novel paradigm for the inhibition of monomeric aspartic proteinases?

BACKGROUND: The aspartic proteinase renin catalyses the first and rate-limiting step in the conversion of angiotensinogen to the hormone angiotensin II, and therefore plays an important physiological role in the regulation of blood pressure. Numerous potent peptidomimetic inhibitors of this important drug target have been developed, but none of these compounds have progressed past clinical phase II trials. Limited oral bioavailability or excessive production costs have prevented these inhibitors from becoming new antihypertensive drugs. We were interested in developing new nonpeptidomimetic renin inhibitors. RESULTS: High-throughput screening of the Roche compound library identified a simple 3, 4-disubstituted piperidine lead compound. We determined the crystal structures of recombinant human renin complexed with two representatives of this new class. Binding of these substituted piperidine derivatives is accompanied by major induced-fit adaptations around the enzyme's active site. CONCLUSIONS: The efficient optimisation of the piperidine inhibitors was facilitated by structural analysis of the renin active site in two renin-inhibitor complexes (some of the piperidine derivatives have picomolar affinities for renin). These structural changes provide the basis for a novel paradigm for inhibition of monomeric aspartic proteinases.     

On intensities in high pressure neutron powder diffraction using single and polycrystalline diamond anvils: small versus large sample volumes

We report a quantitative comparison of measured intensities of neutron powder diffraction data collected in a single-crystal diamond anvil cell and in large-volume sintered diamond anvils. As expected from the difference in sample volumes, the latter provides 1–2 orders of magnitude higher intensities, depending on the anvil material. The remaining differences are due to effects of absorption and angular aperture.     

Phase structure function of random wave fields

The phase properties of a complex Gaussian field, which can arise following scattering from random phase screens and through extended random media, are investigated. It is shown that the unwrapped phase of a complex Gaussian field constitutes a non-stationary process, such that the phase autocorrelation function does not exist. However, the phase structure function remains finite, allowing analytical results to be obtained for various field correlations. Methods for numerical simulation are discussed and their results found to be in excellent agreement with analytical predictions. More general considerations reveal that the phase structure function of a complex Gaussian field increases linearly with large separation distance. The results are relevant to phase-sensitive detection in fields undergoing strong intensity fluctuations.     

Organoantimony compounds : VIII. Cleavage of Sb—O—Sb bonds in μ—oxybis(triphenyl -chloroantimony) and triphenylantimony oxide by methanol and acetylacetone

SbOSb bonds in (Ph₃ClSb)₂O and PH₃SbO are cleaved readily by methanol and acetylacetone. The reactions provide convenient synthetic routes for Ph₃Sb(OMe)Cl, Ph₃Sb(OMe)₂, Ph₃Sb(acac)Cl, and Ph₃Sb(acac)OH. Characterization of these compounds by infrared, Raman, and ¹H NMR spectral measurements is reported.     

Triplet states via intermediate neglect of differential overlap: Benzene,pyridine and the diazines

The intermediate neglect of differential overlap technique is modified and applied to the calculation of excited triplet states. The resulting method generally reproduces the transition energies of the better-classified observations within a rms error of 1000 cm^–1. Trends are well reproduced, and the calculated orders ofn-* and -* triplet states are in good accord with the experimental information to date.The method is applied to benzene and the azines. The lowest four triplet states of benzene are calculated in good accord with experiment. Pyridine is calculated to have an-* triplet nearly degenerate with the lowest lying -* triplet, corroborating suggestions of Japar and Ramsay based on experimental information. A detailed analysis is made of the diazines, and assignments are suggested for the higher lying triplet states not yet classified or not yet observed.     

High performance computer methods applied to predictive spaceweather simulations

Taking advantage of the advent of massively parallel computers, sophisticated solution-adaptive techniques, and recent fundamental advances in basic numerical methods the authors have developed a high performance, adaptive-scale MHD code capable of resolving many of the critical processes in the Sun-Earth system which range over more than nine orders of magnitude. The development of such models are of increasing importance as the impact of space weather on vulnerable technological systems increases, and too, as the severity of space weather increases with the approach of solar maximum. There is an increasing need to develop physics-based, high performance models of the Sun-Earth system from the solar surface to the Earth's upper atmosphere which can operate faster than real time and which can provide reliable predictions of the near Earth space environment based upon solar observations and upstream solar wind measurements. They report on the status of the Michigan adaptive-scale MHD model, which is one effort whose goal is the development of an operational predictive space weather model