Ca impurity in small mixed 4^4He-3^3He clusters

The structure of small mixed helium clusters doped with one calcium atom has been determined within the diffusion Monte Carlo framework. The results show that the calcium atom sits at the $^4$He-$^3$He interface. This is in agreement with previous studies, both experimental and theoretical, performed for large clusters. A comparison between the results obtained for the largest cluster we have considered for each isotope shows a clear tendency of the Ca atom to reside in a deep dimple at the surface of the cluster for $^4$He clusters, and to become fully solvated for $^3$He clusters. We have calculated the absorption spectrum of Ca around the $4s4p \leftarrow 4s^2$ transition and have found that it is blue-shifted from that of the free-atom transition by an amount that depends on the size and composition of the cluster.Comment: 24 pages, 11 figures. Accepted on Journal of Chemical Physic

Seletividade de herbicidas e dinâmica populacional de plantas daninhas na cultura do girassol para a produção de biodiesel.

Os experimentos foram instalados em Prudente de Morais, MG, em 2010 e 2011, com o objetivo de avaliar a seletividade e a eficácia de herbicidas aplicados em pré e pósemergência na cultura do girassol, bem como de estudar a dinâmica populacional de plantas daninhas. O trabalho de 2010 foi conduzido em casa de vegetação em delineamento em blocos ao acaso com 11 tratamentos e três repetições. Os tratamentos foram constituídos por dez herbicidas, sendo quatro pré-emergentes e seis pós-emergentes (alachlor, imazaquin, metribuzin, trifluralin, chlorimuron-ethyl, fenoxaprop-p-ethyl, [fluazifop-p + fomesafen], imazapyr, imazethapyr e sethoxydim) e uma testemunha. Foram avaliados os efeitos fitotóxicos, altura das plantas, número de folhas e a biomassa seca da parte aérea e raízes aos 60 dias após a aplicação. Em 2011 o trabalho foi conduzido a campo, em delineamento de blocos ao acaso com seis tratamentos e quatro repetições. Os tratamentos consistiram dos herbicidas alachlor e trifluralin (préemergência), fenoxaprop-p-ethyl e sethoxydim (pós-emergência) e duas testemunhas (capinada e sem capina). Foram avaliados o ciclo da cultura, o início de florescimento, a altura de plantas, o diâmetro do caule, a maturação fisiológica dos aquênios, o diâmetro de capítulos, o número de plantas quebradas, o número de plantas acamadas, o estande final e o rendimento de aquênios. Com base nos resultados pode-se concluir que os herbicidas que apresentaram maior fitotoxicidade ao girassol foram: imazaquin, metribuzin, chlorimuron-ethyl, [fluazifop-p + fomesafen], imazapyr e imazethapyr. Os herbicidas pré-emergentes alachlor e trifluralin, e os pós-emergentes fenoxaprop-p-ethyl e sethoxydim mostraram-se seletivos para o girassol. O fenoxaprop-p-ethyl poderá vir a ser utilizado em um programa de manejo integrado de plantas daninhas no girassol, pois apenas trifluralin, alachlor e sethoxydim são herbicidas registrados para esta cultura

Evidence of ongoing radial migration in NGC 6754: Azimuthal variations of the gas properties

Understanding the nature of spiral structure in disk galaxies is one of the main, and still unsolved questions in galactic astronomy. However, theoretical works are proposing new testable predictions whose detection is becoming feasible with recent development in instrumentation. In particular, streaming motions along spiral arms are expected to induce azimuthal variations in the chemical composition of a galaxy at a given galactic radius. In this letter we analyse the gas content in NGC 6754 with VLT/MUSE data to characterise its 2D chemical composition and H$\alpha$ line-of-sight velocity distribution. We find that the trailing (leading) edge of the NGC 6754 spiral arms show signatures of tangentially-slower, radially-outward (tangentially-faster, radially-inward) streaming motions of metal-rich (poor) gas over a large range of radii. These results show direct evidence of gas radial migration for the first time. We compare our results with the gas behaviour in a $N$-body disk simulation showing spiral morphological features rotating with a similar speed as the gas at every radius, in good agreement with the observed trend. This indicates that the spiral arm features in NGC 6754 may be transient and rotate similarly as the gas does at a large range of radii.Comment: 8 pages, 4 figures, accepted for publication in ApJL 2016 September 2

Bond-charge Interaction in the extended Hubbard chain

We study the effects of bond-charge interaction (or correlated hopping) on the properties of the extended ({\it i.e.,} with both on-site ($U$) and nearest-neighbor ($V$) repulsions) Hubbard model in one dimension at half-filling. Energy gaps and correlation functions are calculated by Lanczos diagonalization on finite systems. We find that, irrespective of the sign of the bond-charge interaction, $X$, the charge--density-wave (CDW) state is more robust than the spin--density-wave (SDW) state. A small bond-charge interaction term is enough to make the differences between the CDW and SDW correlation functions much less dramatic than when $X=0$. For $X=t$ and fixed $V<2t$ ($t$ is the uncorrelated hopping integral), there is an intermediate phase between a charge ordered phase and a phase corresponding to singly-occupied sites, the nature of which we clarify: it is characterized by a succession of critical points, each of which corresponding to a different density of doubly-occupied sites. We also find an unusual slowly decaying staggered spin-density correlation function, which is suggestive of some degree of ordering. No enhancement of pairing correlations was found for any $X$ in the range examined.Comment: 10 pages, 7 PostScript figures, RevTeX 3; to appear in Phys Rev

Cold collisions of OH and Rb. I: the free collision

We have calculated elastic and state-resolved inelastic cross sections for cold and ultracold collisions in the Rb($^1 S$) + OH($^2 \Pi_{3/2}$) system, including fine-structure and hyperfine effects. We have developed a new set of five potential energy surfaces for Rb-OH($^2 \Pi$) from high-level {\em ab initio} electronic structure calculations, which exhibit conical intersections between covalent and ion-pair states. The surfaces are transformed to a quasidiabatic representation. The collision problem is expanded in a set of channels suitable for handling the system in the presence of electric and/or magnetic fields, although we consider the zero-field limit in this work. Because of the large number of scattering channels involved, we propose and make use of suitable approximations. To account for the hyperfine structure of both collision partners in the short-range region we develop a frame-transformation procedure which includes most of the hyperfine Hamiltonian. Scattering cross sections on the order of $10^{-13}$ cm$^2$ are predicted for temperatures typical of Stark decelerators. We also conclude that spin orientation of the partners is completely disrupted during the collision. Implications for both sympathetic cooling of OH molecules in an environment of ultracold Rb atoms and experimental observability of the collisions are discussed.Comment: 20 pages, 16 figure

Surfactant-free purification of membrane protein complexes from bacteria: application to the staphylococcal penicillin-binding protein complex PBP2/PBP2a

Surfactant-mediated removal of proteins from biomembranes invariably results in partial or complete loss of function and disassembly of multi-protein complexes. We determined the capacity of styrene-co-maleic acid (SMA) co-polymer to remove components of the cell division machinery from the membrane of drug-resistant staphylococcal cells. SMA-lipid nanoparticles solubilized FtsZ-PBP2-PBP2a complexes from intact cells, demonstrating the close physical proximity of these proteins within the lipid bilayer. Exposure of bacteria to (-)-epicatechin gallate, a polyphenolic agent that abolishes β-lactam resistance in staphylococci, disrupted the association between PBP2 and PBP2a. Thus, SMA purification provides a means to remove native integral membrane protein assemblages with minimal physical disruption and shows promise as a tool for the interrogation of molecular aspects of bacterial membrane protein structure and function