Annual layer thicknesses and age-depth (oldest estimate) of Derwael Ice Rise (IC12), Dronning Maud Land, East Antarctica

A 120 m-long ice core was drilled in 2012 on the Derwael Ice Rise, coastal Dronning Maud Land, East Antarctica. Water stable isotopes (d18O and dD) stratigraphy is supplemented by discontinuous major ion profiles and continuous electrical conductivity measurements. The base of the ice core is dated to AD 1759 ± 16, providing a climate proxy for the past ~250 years. This data set presents the core's annual layer thickness history in meters water equivalent for the oldest age-depth estimate before correction for the influence of ice deformation.

High-resolution ice thickness and bed topography of a land-terminating section of the Greenland Ice Sheet, with links to GeoTIFFs and text files

We present ice thickness and bed topography maps with a high spatial resolution (250-500 m) of a land-terminating section of the Greenland Ice Sheet derived from ground-based and airborne radar surveys. The data have a total area of ~12 000 km^2 and cover the whole ablation area of the outlet glaciers of Isunnguata Sermia, Russell, Leverett, Ørkendalen and Isorlersuup up to the long-term mass balance equilibrium line altitude at ~1600 m above sea level. The bed topography shows highly variable subglacial trough systems, and the trough of Isunnguata Sermia Glacier is overdeepened and reaches an elevation of ~500 m below sea level. The ice surface is smooth and only reflects the bedrock topography in a subtle way, resulting in a highly variable ice thickness. The southern part of our study area consists of higher bed elevations compared to the northern part. The compiled data sets of ground-based and airborne radar surveys cover one of the most studied regions of the Greenland Ice Sheet and can be valuable for detailed studies of ice sheet dynamics and hydrology.

Late Quaternary carbonate and isotope stratigraphy of DSDP Site 90-594 east of South Island, New Zealand

The late Quaternary sequence off eastern South Island, New Zealand, consists of ~100 m of alternating bluish gray pelagic oozes and greenish gray hemipelagic oozes that extend uninterruptedly back to the Brunhes/Matuyama boundary (0.73 m.y.). A very high resolution (~2400 yr.) record of sediment texture, calcium carbonate content, and planktonic and benthic foraminiferal oxygen and carbon isotope composition demonstrates an in-phase cyclical fluctuation between the sedimentary parameters that closely correspond to the pelagic-hemipelagic sedimentation cycles and the isotope composition. Pelagic oozes, formed during interglacial periods of high eustatic sea level, are characterized by calcareous microfossils, relative enrichment in sand and clay sizes, high carbonate contents, reduced delta18O values, and increased delta13C values. Hemipelagic oozes, associated with glacial episodes and lowered eustatic sea level, include common terrigenous material and siliceous microfossils, are enriched in silt sizes, have low carbonate contents, high delta18O values, and low delta13C values. The history of alpine glaciations and associated erosion of the South Island of New Zealand, as expressed by the appearance of hemipelagic oozes, can be correlated directly with the major fluctuations of Northern Hemisphere ice sheets as expressed by the influence of eustatic sea-level changes on the oxygen isotope composition of both planktonic and benthic foraminifers. This high-accumulation-rate record contains conspicuous intervals of highfrequency, high-amplitude isotope variability including the presence of multiple glacial/interglacial intervals within single isotope stages, and offers one of the best sections cored to date for detailed study of the evolution and history of climate change over the last 0.75 m.y.

(Table 1) Summary of coral geochemical data and reconstructed SST

We analyzed strontium/calcium ratios (Sr/Ca) in four colonies of the Atlantic coral genus Montastrea with growth rates ranging from 2.3 to 12.6 mm/a. Derived Sr/Ca-sea surface temperature (SST) calibrations exhibit significant differences among the four colonies that cannot be explained by variations in SST or seawater Sr/Ca. For a single coral Sr/Ca ratio of 8.8 mmol/mol, the four calibrations predict SSTs ranging from 24.0° to 30.9°C. We find that differences in the Sr/Ca-SST relationships are correlated systematically with the average annual extension rate (ext) of each colony such that Sr/Ca (mmol/mol) = 11.82 (±0.13) - 0.058 (±0.004) * ext (mm/a) - 0.092 (±0.005) * SST (°C). This observation is consistent with previous reports of a link between coral Sr/Ca and growth rate. Verification of our growth-dependent Sr/Ca-SST calibration using a coral excluded from the calibration reconstructs the mean and seasonal amplitude of the actual recorded SST to within 0.3°C. Applying a traditional, nongrowth-dependent Sr/Ca-SST calibration derived from a modern Montastrea to the Sr/Ca ratios of a conspecific coral that grew during the early Little Ice Age (LIA) (400 years B.P.) suggests that Caribbean SSTs were >5°C cooler than today. Conversely, application of our growth-dependent Sr/Ca-SST calibration to Sr/Ca ratios derived from the LIA coral indicates that SSTs during the 5-year period analyzed were within error (±1.4°C) of modern values.

PADRÕES DE PRODUTIVIDADE EM PESQUISA NA LITERATURA DE FINANÇAS: UM ESTUDO BIBLIOMÉTRICO NOS PRINCIPAIS PERIÓDICOS CIENTÍFICOS NACIONAIS NO PERÍODO DE 2005 A 2014

A Administração Financeira surge no início do século XIX juntamente com o movimento de consolidação das grandes empresas e a formação dos mercados nacionais americano enquanto que no Brasil os primeiros estudos ocorrem a partir da segunda metade do século XX. Desde entãoo país conseguiu consolidar alguns centros de excelência em pesquisa, formar grupo significativo de pesquisadores seniores e expandir as áreas de pesquisa no campo, contudo, ainda são poucos os trabalhos que buscam retratar as características da produtividade científica em Finanças. Buscando contribuir para a melhor compreensão do comportamento produtivo dessa área a presente pesquisa estuda sua produção científica, materializada na forma de artigos digitais, publicados em 24 conceituados periódicos nacionais classificados nos estratos Qualis/CAPES A2, B1 e B2 da Área de Administração, Ciências Contábeis e Turismo. Para tanto são aplicadas a Lei de Bradford, Lei do Elitismo de Price e Lei de Lotka. Pela Lei de Bradford são identificadas três zonas de produtividade sendo o núcleo formado por três revistas, estando uma delas classificada no estrato Qualis/CAPES B2, o que evidencia a limitação de um recorte tendo como único critério a classificação Qualis/CAPES. Para a Lei do Elitismo de Price, seja pela contagem direta ou completa, não identificamos comportamento de uma elite semelhante ao apontado pela teoria e que conta com grande número de autores com apenas uma publicação.Aplicando-se o modelo do Poder Inverso Generalizado, calculado por Mínimos Quadrados Ordinários (MQO), verificamos que produtividade dos pesquisadores, quando feita pela contagem direta, se adequa àquela definida pela Lei de Lotka ao nível de α = 0,01 de significância, contudo, pela contagem completa não podemos confirmar a hipótese de homogeneidade das distribuições, além do fato de que nas duas contagens a produtividade analisada pelo parâmetro n é maior que 2 e, portanto, a produtividade do pesquisadores de finanças é menor que a defendida pela teoria.

Assessing sequence comparison methods with reliable structurally identified distant evolutionary relationships

Pairwise sequence comparison methods have been assessed using proteins whose relationships are known reliably from their structures and functions, as described in the scop database [Murzin, A. G., Brenner, S. E., Hubbard, T. & Chothia C. (1995) J. Mol. Biol. 247, 536–540]. The evaluation tested the programs blast [Altschul, S. F., Gish, W., Miller, W., Myers, E. W. & Lipman, D. J. (1990). J. Mol. Biol. 215, 403–410], wu-blast2 [Altschul, S. F. & Gish, W. (1996) Methods Enzymol. 266, 460–480], fasta [Pearson, W. R. & Lipman, D. J. (1988) Proc. Natl. Acad. Sci. USA 85, 2444–2448], and ssearch [Smith, T. F. & Waterman, M. S. (1981) J. Mol. Biol. 147, 195–197] and their scoring schemes. The error rate of all algorithms is greatly reduced by using statistical scores to evaluate matches rather than percentage identity or raw scores. The E-value statistical scores of ssearch and fasta are reliable: the number of false positives found in our tests agrees well with the scores reported. However, the P-values reported by blast and wu-blast2 exaggerate significance by orders of magnitude. ssearch, fasta ktup = 1, and wu-blast2 perform best, and they are capable of detecting almost all relationships between proteins whose sequence identities are >30%. For more distantly related proteins, they do much less well; only one-half of the relationships between proteins with 20–30% identity are found. Because many homologs have low sequence similarity, most distant relationships cannot be detected by any pairwise comparison method; however, those which are identified may be used with confidence.

Evidence for functional and physical association between Caenorhabditis elegans SEL-10, a Cdc4p-related protein, and SEL-12 presenilin

Mutations in either of two human presenilin genes (PS1 and PS2) cause Alzheimer’s disease. Here we describe genetic and physical interactions between Caenorhabditis elegans SEL-10, a member of the Cdc4p family of proteins, and SEL-12, a C. elegans presenilin. We show that loss of sel-10 activity can suppress the egg-laying defective phenotype associated with reducing sel-12 activity, and that SEL-10 can physically complex with SEL-12. Proteins of the Cdc4p family have been shown to target proteins for ubiquitin-mediated turnover. The functional and physical interaction between sel-10 and sel-12 therefore offers an approach to understanding how presenilin levels are normally regulated.

Molecular cloning and sequence analysis of the complestatin biosynthetic gene cluster

Streptomyces lavendulae produces complestatin, a cyclic peptide natural product that antagonizes pharmacologically relevant protein–protein interactions including formation of the C4b,2b complex in the complement cascade and gp120-CD4 binding in the HIV life cycle. Complestatin, a member of the vancomycin group of natural products, consists of an α-ketoacyl hexapeptide backbone modified by oxidative phenolic couplings and halogenations. The entire complestatin biosynthetic and regulatory gene cluster spanning ca. 50 kb was cloned and sequenced. It consisted of 16 ORFs, encoding proteins homologous to nonribosomal peptide synthetases, cytochrome P450-related oxidases, ferredoxins, nonheme halogenases, four enzymes involved in 4-hydroxyphenylglycine (Hpg) biosynthesis, transcriptional regulators, and ABC transporters. The nonribosomal peptide synthetase consisted of a priming module, six extending modules, and a terminal thioesterase; their arrangement and domain content was entirely consistent with functions required for the biosynthesis of a heptapeptide or α-ketoacyl hexapeptide backbone. Two oxidase genes were proposed to be responsible for the construction of the unique aryl-ether-aryl-aryl linkage on the linear heptapeptide intermediate. Hpg, 3,5-dichloro-Hpg, and 3,5-dichloro-hydroxybenzoylformate are unusual building blocks that repesent five of the seven requisite monomers in the complestatin peptide. Heterologous expression and biochemical analysis of 4-hydroxyphenylglycine transaminon confirmed its role as an aminotransferase responsible for formation of all three precursors. The close similarity but functional divergence between complestatin and chloroeremomycin biosynthetic genes also presents a unique opportunity for the construction of hybrid vancomycin-type antibiotics.

Intermolecular and Intramolecular Charge Transfer in Functional Molecular Materials

This thesis is devoted to the investigation of inter and intramolecular charge transfer (CT) in molecular functional materials and specifically organic dyes and CT crystals. An integrated approach encompassing quantum-chemical calculations, semiempirical tools, theoretical models and spectroscopic measurements is applied to understand structure-property relationships governing the low-energy physics of these materials. Four main topics were addressed: 1) Spectral properties of organic dyes. Charge-transfer dyes are constituted by electron donor (D) and electron acceptor (A) units linked through bridge(s) to form molecules with different symmetry and dimensionality. Their low-energy physics is governed by the charge resonance between D and A groups and is effectively described by a family of parametric Hamiltonians known as essential-state models. These models account for few electronic states, corresponding to the main resonance structures of the relevant dye, leading to a simple picture that is completed introducing the coupling of the electronic system to molecular vibrations, treated in a non-adiabatic way, and an effective classical coordinate, describing polar solvation. In this work a specific essential-state model was proposed and parametrized for the dye Brilliant Green. The central issue in this work has been the definition of the diabatic states, a not trivial task for a multi-branched chromophore. In a second effort, we have used essential-state models for the description of the early-stage dynamics of excited states after ultrafast excitation. Crucial to this work is the fully non-adiabatic treatment of the coupled electronic and vibrational motion, allowing for a reliable description of the dynamics of systems showing a multistable, broken-symmetry excited state. 2) Mixed-stack CT salts. Mixed-stack (MS) CT crystals are an interesting class of multifunctional molecular materials, where D and A molecules arrange themselves to form stacks, leading to delocalized electrons in one dimension. The interplay between the intermolecular CT, electrostatic interactions, lattice phonons and molecular vibrations leads to intriguing physical properties that include (photoinduced) phase transitions, multistability, antiferromagnetism, ferroelectricity and potential multiferroicity. The standard microscopic model to describe this family of materials is the Modified Hubbard model accounting for electron-phonon coupling (Peierls coupling), electron-molecular vibrations coupling (Holstein coupling) and electrostatic interactions. We adopt and validate a method, based on DFT calculations on dimeric DA structures, to extract relevant model parameters. The approach offers a powerful tool to shed light on the complex physics of MS-CT salts. 3) Charge transfer in organic radical dipolar dyes. In collaboration with the group of Prof. Jaume Veciana (ICMAB- Barcellona), we have studied spectral properties of a special class of CT dyes with D-bridge-A structure where the acceptor group is a stable radical (of the perchlorotriphenylmethyl, PTM, family), leading to an open-shell CT dyes. These materials are of interest since they associate the electronic and optical properties of CT dyes with magnetic properties from the unpaired electron. The first effort was devoted to the parametrization of the relevant essential-state model. Two strategies were adopted, one based on the calculation of the low-energy spectral properties, the other based on the variation of ground state properties with an applied electric field. 4) The spectral properties of organic nanoparticles based on radical species are investigated in collaboration with Dr. I. Ratera (ICMAB- Barcellona). Intriguing spectroscopic behavior was observed pointing to the presence of excimer states. In an attempt to rationalize these findings, extensive calculations (TD-DFT and ZINDO) were performed. The results for the isolated dyes are validated against experimental spectra in solution. To address intermolecular interactions we studied dimeric structures in the gas phase, but the preliminary results obtained do not support excimer formation.

Condensados de Bose-Einstein em redes óticas: a transição superfluido-isolante de Mott em redes hexagonais e a classe de universalidade superfluido-vidro de Bose em 3D

Estudamos transições de fases quânticas em gases bosônicos ultrafrios aprisionados em redes óticas. A física desses sistemas é capturada por um modelo do tipo Bose-Hubbard que, no caso de um sistema sem desordem, em que os átomos têm interação de curto alcance e o tunelamento é apenas entre sítios primeiros vizinhos, prevê a transição de fases quântica superfluido-isolante de Mott (SF-MI) quando a profundidade do potencial da rede ótica é variado. Num primeiro estudo, verificamos como o diagrama de fases dessa transição muda quando passamos de uma rede quadrada para uma hexagonal. Num segundo, investigamos como a desordem modifica essa transição. No estudo com rede hexagonal, apresentamos o diagrama de fases da transição SF-MI e uma estimativa para o ponto crítico do primeiro lobo de Mott. Esses resultados foram obtidos usando o algoritmo de Monte Carlo quântico denominado Worm. Comparamos nossos resultados com os obtidos a partir de uma aproximação de campo médio e com os de um sistema com uma rede ótica quadrada. Ao introduzir desordem no sistema, uma nova fase emerge no diagrama de fases do estado fundamental intermediando a fase superfluida e a isolante de Mott. Essa nova fase é conhecida como vidro de Bose (BG) e a transição de fases quântica SF-BG que ocorre nesse sistema gerou muitas controvérsias desde seus primeiros estudos iniciados no fim dos anos 80. Apesar dos avanços em direção ao entendimento completo desta transição, a caracterização básica das suas propriedades críticas ainda é debatida. O que motivou nosso estudo, foi a publicação de resultados experimentais e numéricos em sistemas tridimensionais [Yu et al. Nature 489, 379 (2012), Yu et al. PRB 86, 134421 (2012)] que violam a lei de escala $\\phi= u z$, em que $\\phi$ é o expoente da temperatura crítica, $z$ é o expoente crítico dinâmico e $ u$ é o expoente do comprimento de correlação. Abordamos essa controvérsia numericamente fazendo uma análise de escalonamento finito usando o algoritmo Worm nas suas versões quântica e clássica. Nossos resultados demonstram que trabalhos anteriores sobre a dependência da temperatura de transição superfluido-líquido normal com o potencial químico (ou campo magnético, em sistemas de spin), $T_c \\propto (\\mu-\\mu_c)^\\phi$, estavam equivocados na interpretação de um comportamento transiente na aproximação da região crítica genuína. Quando os parâmetros do modelo são modificados de maneira a ampliar a região crítica quântica, simulações com ambos os modelos clássico e quântico revelam que a lei de escala $\\phi= u z$ [com $\\phi=2.7(2)$, $z=3$ e $ u = 0.88(5)$] é válida. Também estimamos o expoente crítico do parâmetro de ordem, encontrando $\\beta=1.5(2)$.

Prediction of hidden multiferroic order in graphene zigzag ribbons

An electronic phase with coexisting magnetic and ferroelectric order is predicted for graphene ribbons with zigzag edges. The electronic structure of the system is described with a mean-field Hubbard model that yields results very similar to those of density functional calculations. Without further approximations, the mean-field theory is recasted in terms of a BCS wave function for electron-hole pairs in the edge bands. The BCS coherence present in each spin channel is related to spin-resolved electric polarization. Although the total electric polarization vanishes, due to an internal phase locking of the BCS state, strong magnetoelectric effects are expected in this system. The formulation naturally accounts for the two gaps in the quasiparticle spectrun, Δ0 and Δ1, and relates them to the intraband and interband self-energies.