The Need for Better Methods for Determinating the Purity of Stream Water

The prevention or control of stream pollution or the conservation of the quality of the water of streams has of late years become one of the primary objects of study in the United States. In the east a number of the states have been at work for several years and have arrived at some definite conclusion concerning the streams which flow through or border their states. A number of publications have been issued which clearly set forth the various problems of stream pollution and attempts have been made to explain a solution to the problem

Density-functional-based predictions of Raman and IR spectra for small Si clusters

We have used a density-functional-based approach to study the response of silicon clusters to applied electric fields. For the dynamical response, we have calculated the Raman activities and infrared (IR) intensities for all of the vibrational modes of several clusters (SiN with N=3-8, 10, 13, 20, and 21) using the local density approximation (LDA). For the smaller clusters (N=3-8) our results are in good agreement with previous quantum-chemical calculations and experimental measurements, establishing that LDA-based IR and Raman data can be used in conjunction with measured spectra to determine the structure of clusters observed in experiment. To illustrate the potential of the method for larger clusters, we present calculated IR and Raman data for two low-energy isomers of Si10 and for the lowest-energy structure of Si13 found to date. For the static response, we compare our calculated polarizabilities for N=10, 13, 20, and 21 to recent experimental measurements. The calculated results are in rough agreement with experiment, but show less variation with cluster size than the measurements. Taken together, our results show that LDA calculations can offer a powerful means for establishing the structures of experimentally fabricated clusters and nanoscale systems

Molecular structures and vibrations of neutral and anionic CuOx (x = 1-3,6) clusters

We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory with generalized gradient approximation to describe the exchange-correlation effects. The vibrational stability of all clusters is examined on the basis of the vibrational frequencies. A structure with Cs symmetry is found to be the lowest-energy structure for CuO2, while a -shaped structure with C2v symmetry is the most stable structure for CuO3. For the larger CuO6 and CuO clusters, several competitive structures exist with structures containing ozonide units being higher in energy than those with O2 units. The infrared and Raman spectra are calculated for the stable optimal geometries. ~Comment: Uses Revtex4, (Better quality figures can be obtained from authors

Importance of Correlation Effects on Magnetic Anisotropy in Fe and Ni

We calculate magnetic anisotropy energy of Fe and Ni by taking into account the effects of strong electronic correlations, spin-orbit coupling, and non-collinearity of intra-atomic magnetization. The LDA+U method is used and its equivalence to dynamical mean-field theory in the static limit is emphasized. Both experimental magnitude of MAE and direction of magnetization are predicted correctly near U=4 eV for Ni and U=3.5 eV for Fe. Correlations modify one-electron spectra which are now in better agreement with experiments.Comment: 4 pages, 2 figure

Low energy magnetic excitations of the Mn_{12}-acetate spin cluster observed by neutron scattering

We performed high resolution diffraction and inelastic neutron scattering measurements of Mn_{12}-acetate. Using a very high energy resolution, we could separate the energy levels corresponding to the splitting of the lowest S multiplet. Data were analyzed within a single spin model (S=10 ground state), using a spin Hamiltonian with parameters up to 4^{th} order. The non regular spacing of the transition energies unambiguously shows the presence of high order terms in the anisotropy (D= -0.457(2) cm^{-1}, B_4^0 = -2.33(4) 10^{-5}cm^{-1}). The relative intensity of the lowest energy peaks is very sensitive to the small transverse term, supposed to be mainly responsible for quantum tunneling. This allows an accurate determination of this term in zero magnetic field (B_4^4 = \pm 3.0(5) 10^{-5} cm^{-1}). The neutron results are discussed in view of recent experiments and theories.Comment: 4 pages ? 3 figures, submitted to Physical Review Lette

‘Everyone should do it’: Client experience of a 12-week dialectical behaviour therapy group programme – An interpretative phenomenological analysis

Objective: There is a dearth of practice-based evidence of adapted or ‘DBTinformed’ transdiagnostic models, which could provide services and clinicians with information of what works and for whom, in which settings. This paper aims to bridge this gap by exploring the client experience of a 12-week transdiagnostic dialectical behaviour therapy (DBT) group programme in a private psychiatric hospital. Method: Five participants with varied clinical diagnoses and previous therapeutic experiences were interviewed following completion of one or more of the same adapted DBT programme, comprising of the standard four modules over 12 weeks, including a weekly skills group and 1:1 therapy. Interpretative phenomenological analysis (IPA) was applied to give voice to the clients’ lived experience of the group. Results: Three master themes were identified: ‘Pre DBT: Crisis & Desperation’; ‘In-session: Belonging’; and ‘The Real World: Living’, each characterised by four sub-themes, highlighting helpful and hindering factors of clients’ current and previous therapeutic experiences. Conclusion: Overall this version of DBT in a transdiagnostic setting was experienced as helpful and positive by participants; main outcomes included being able to build a life worth living, feel hope and joy, build DBT skills into a lifestyle, and develop reflective practice. Implications for clinical practice, service delivery and policy are also discussed. The article aims to provide clinicians with practice-based evidence to inform the delivery of DBT as well as supporting the case for the use of DBT with various disorders, thus paving the way for future research in this area

Electronic Structure of Transition-Metal Dicyanamides Me[N(CN)2_2]2_2 (Me = Mn, Fe, Co, Ni, Cu)

The electronic structure of Me[N(CN)$_2$]$_2$ (Me=Mn, Fe, Co, Ni, Cu) molecular magnets has been investigated using x-ray emission spectroscopy (XES) and x-ray photoelectron spectroscopy (XPS) as well as theoretical density-functional-based methods. Both theory and experiments show that the top of the valence band is dominated by Me 3d bands, while a strong hybridization between C 2p and N 2p states determines the valence band electronic structure away from the top. The 2p contributions from non-equivalent nitrogen sites have been identified using resonant inelastic x-ray scattering spectroscopy with the excitation energy tuned near the N 1s threshold. The binding energy of the Me 3d bands and the hybridization between N 2p and Me 3d states both increase in going across the row from Me = Mn to Me = Cu. Localization of the Cu 3d states also leads to weak screening of Cu 2p and 3s states, which accounts for shifts in the core 2p and 3s spectra of the transition metal atoms. Calculations indicate that the ground-state magnetic ordering, which varies across the series is largely dependent on the occupation of the metal 3d shell and that structural differences in the superexchange pathways for different compounds play a secondary role.Comment: 20 pages, 11 figures, 2 table

Is local review of positron emission tomography scans sufficient in diffuse large B-cell lymphoma clinical trials? A CALGB 50303 analysis

BACKGROUND: Quantitative methods of Fluorodeoxyglucose Positron Emission Tomography (FDG-PET) interpretation, including the percent change in FDG uptake from baseline (ΔSUV), are under investigation in lymphoma to overcome challenges associated with visual scoring systems (VSS) such as the Deauville 5-point scale (5-PS). METHODS: In CALGB 50303, patients with DLBCL received frontline R-CHOP or DA-EPOCH-R, and although there were no significant associations between interim PET responses assessed centrally after cycle 2 (iPET) using 5-PS with progression-free survival (PFS) or overall survival (OS), there were significant associations between central determinations of iPET ∆SUV with PFS/OS. In this patient cohort, we retrospectively compared local vs central iPET readings and evaluated associations between local imaging data and survival outcomes. RESULTS: Agreement between local and central review was moderate (kappa = 0.53) for VSS and high (kappa = 0.81) for ∆SUV categories (\u3c66% vs. ≥66%). ∆SUV ≥66% at iPET was significantly associated with PFS (p = 0.03) and OS (p = 0.002), but VSS was not. Associations with PFS/OS when applying local review vs central review were comparable. CONCLUSIONS: These data suggest that local PET interpretation for response determination may be acceptable in clinical trials. Our findings also highlight limitations of VSS and call for incorporation of more objective measures of response assessment in clinical trials

Orbits in Large Aluminum Clusters: Five-Pointed Stars

The distinctions in the mass spectra of large sodium (Na_N) and aluminum (Al_N) clusters are discussed. A semiclassical method is used to describe the shell effects within a spherical jellium model. It allows one to analyze the relative role of different classical trajectories in the formation of electronic supershells in clusters of various sizes at zero and finite temperatures. A criterion for the hardness of the self-consistent potential is formulated. The conjecture that the five-point-star trajectories make the main contribution to the spectral oscillations for large soft-potential Al_N (250<N<900) clusters is substantiated. The computational results are in agreement with the mass spectra of the Al_N clusters at T ~ 300 K.Comment: 5 pages, 3 figures, PDF forma

Metal-Insulator Transitions in Degenerate Hubbard Models and Ax_xC60_{60}

Mott-Hubbard metal-insulator transitions in $N$-fold degenerate Hubbard models are studied within the Gutzwiller approximation. For any rational filling with $x$ (integer) electrons per site it is found that metal-insulator transition occurs at a critical correlation energy $U_c(N,x)=U_c(N,2N-x)=\gamma(N,x)|\bar{\epsilon}(N,x)|$, where $\bar{\epsilon}$ is the band energy per particle for the uncorrelated Fermi-liquid state and $\gamma(N,x)$ is a geometric factor which increases linearly with $x$. We propose that the alkali metal doped fullerides $A_xC_{60}$ can be described by a 3-fold degenerate Hubbard model. Using the current estimate of band width and correlation energy this implies that most of ${\rm A_xC_{60}}$, at integer $x$, are Mott-Hubbard insulators and ${\rm A_3C_{60}}$ is a strongly correlated metal.Comment: 10 pages, Revte