Assessment of the performance of commonly used DFT functionals vs. MP2 in the study of IL-Water, IL-Ethanol and IL-(H2O)3 clusters

We present a comparative study of the accuracy of different DFT approaches vs. MP2 for evaluating ionic liquids (ILs) + cosolvent. Namely, we are interested in [XBmim] + cosolvent (X being Cl−, BF4−, PF6−, and CH3SO3− anions and cosolvent being water or ethanol) and [XBmim] + (H2O)3 clusters. In this study the B3LYP, B3LYP-D3, M06, M06-2X and M06-HF functionals with Pople and Dunning basis sets are considered. We find that the influence of the basis sets is a factor to take into consideration. As already seen for weakly bonded systems when the basis set quality is low the uncorrected counterpoise (unCP) or averaging counterpoise (averCP) energies must be used due to cancellation errors. Besides, the inclusion of extra diffuse functions and polarization is also required specially in the case of ILs interacting with water clusters. The B3LYP functional does not reproduce either the structure or the interaction energies for ILs + H2O and ILs + EtOH aggregates, the energetic discrepancies being more significant than the structural ones. Among the dispersive corrected functionals, M06-2X results resemble to a great extent the reference data when the unCP interaction energies are considered for both water and ethanol. In turn, M06 and B3LYP-D3 functionals are the best option for ILs containing polar and non-polar anions, respectively, whether the averCP interactions energies are taking into consideration. From the structural point of view, B3LYP and M06 functionals describe more open structures whereas B3LYP-D3, M06-2X and M06-HF structures resemble quite well MP2 results. When the number of water molecules increases the H bonding motif gains importance and the effect depends on the underlying functional. Only M06-2X and M06-HF behaviour is similar to that observed for one water molecule. This is important because to describe ILs-cosolvent solutions is not only necessary to take into account the ILs-cosolvent interactions but also the cosolvent-cosolvent ones in the ensemble of the system.Junta de Andalucía FQM282Ministerio de Ciencia e Innovación CTQ2011-2593

A new gorgonian genus from deep-sea Antarctic waters (Octocorallia, Alcyonacea, Plexauridae)

Mesogligorgia scotiae gen. nov., sp. nov. is described and illustrated from a colony collected in the Scotia Sea, 2,201–2,213 m in depth, on the ANDEEP-I cruise. The new taxon is placed in the family Plexauridae because of: 1) the presence of a horny axis with a crosschambered central core and numerous loculi, 2) retractile polyps in calyces with distinct spicular components, and 3) armed polyps with large sclerites with a poorlydeveloped collaret and eight well-developed points. The irregularly distributed sclerites running along the axis, into a thick mesogloeal coenenchyme, and the elongated spindles with irregular ends are the most distinctive characters of the newly proposed genus

Sieve-based confidence intervals and bands for L\'{e}vy densities

The estimation of the L\'{e}vy density, the infinite-dimensional parameter controlling the jump dynamics of a L\'{e}vy process, is considered here under a discrete-sampling scheme. In this setting, the jumps are latent variables, the statistical properties of which can be assessed when the frequency and time horizon of observations increase to infinity at suitable rates. Nonparametric estimators for the L\'{e}vy density based on Grenander's method of sieves was proposed in Figueroa-L\'{o}pez [IMS Lecture Notes 57 (2009) 117--146]. In this paper, central limit theorems for these sieve estimators, both pointwise and uniform on an interval away from the origin, are obtained, leading to pointwise confidence intervals and bands for the L\'{e}vy density. In the pointwise case, our estimators converge to the L\'{e}vy density at a rate that is arbitrarily close to the rate of the minimax risk of estimation on smooth L\'{e}vy densities. In the case of uniform bands and discrete regular sampling, our results are consistent with the case of density estimation, achieving a rate of order arbitrarily close to $\log^{-1/2}(n)\cdot n^{-1/3}$, where $n$ is the number of observations. The convergence rates are valid, provided that $s$ is smooth enough and that the time horizon $T_n$ and the dimension of the sieve are appropriately chosen in terms of $n$.Comment: Published in at http://dx.doi.org/10.3150/10-BEJ286 the Bernoulli (http://isi.cbs.nl/bernoulli/) by the International Statistical Institute/Bernoulli Society (http://isi.cbs.nl/BS/bshome.htm

Bone loss in implants placed at subcrestal and crestal level: A systematic review and meta-analysis

Background: To assess differences in marginal bone loss in implants placed at subcrestal versus crestal level. Methods: An electronic and a manual research of articles written in English from Jaunary 2010 to January 2018 was performed by two independent reviewers. Clinical trials comparing bone loss for implants placed at crestal and subcrestal level were included. Pooled estimates from comparable studies were analyzed using a continuous random-effects model meta-analysis with the objective of assessing differences in crestal bone loss between the two vertical positions. Results: 16 studies were included; 10 studies did not encounter statistically significant differences between the two groups with respect to bone loss. Three articles found greater bone loss in subcrestal implants; while 3 found more bone loss in crestal implants. A meta-analysis for randomized control trial (RCT) studies reported an average and non-statistically different crestal bone loss of 0.028 mm. Conclusions: A high survival rate and a comparable bone loss was obtained both for crestal and subcrestal implants’ placement. Quantitative analysis considering a homogenous sample confirms that both vertical positions are equally valid in terms of perimplant bone loss. However, with respect to soft tissue; in presence of a thin tissue; a subcrestal placement of the implant should be preferred as it may reduce the probability for the implant to become exposed in the future and thus avoid the risk of suffering from peri-implant pathologies

Asymptotic behaviour of the Urbanik semigroup

We revisit the product convolution semigroup of probability densities e_c(t),c>0 on the positive half-line with moments (n!)^c and determine the asymptotic behaviour of e_c(t) for large and small t>0. This shows that (n!)^c is indeterminate as Stieltjes moment sequence if and only if c>2Comment: 13 page

New genus, three new species and new records of Herpyllobiidae Hansen, 1892 (Crustacea, Copepoda) parasites of polychaetes from Antarctica

During the Antarctic Polarstern cruises ANT XIX/3 (ANDEEP-I), XIX/5 (LAMPOS), and XXI/2 (BENDEX) new material of symbiotic copepods associated with polynoid polychaetes was collected. Here the authors present results for the highly modified family Herpyllobiidae Hansen, 1892. New records of Herpyllobius antarcticus Vanhöffen, 1913 and Herpyllobius polarsterni López-González, Bresciani and Conradi, 2000 are provided from the eastern Weddell Sea and Bouvet Island respectively. A new species of the genus Eurysilenium Sars, 1870, E. australis, is described from specimens collected at the eastern Weddell Sea. A new genus, Gottoniella gen. nov., is proposed to include two species, G. antarctica sp. nov. and G. andeepi sp. nov., described from material collected from the Weddell Sea and Scotia Arc