Improved algorithm for the direct dynamics variational multi-configurational Gaussian method.

The Direct Dynamics variational Multi-Configurational Gaussian (DD-vMCG) method provides a fully quantum mechanical solution to the time-dependent Schrödinger equation for the time evolution of nuclei with potential surfaces calculated on-the-fly using a quantum chemistry program. Initial studies have shown its potential for flexible and accurate simulations of non-adiabatic excited-state molecular dynamics. In this paper, we present developments to the DD-vMCG algorithm that improve both its accuracy and efficiency. First, a new, efficient parallel algorithm to control the DD-vMCG database of quantum chemistry points is presented along with improvements to the Shepard interpolation scheme. Second, the use of symmetry in describing the potential surfaces is introduced along with a new phase convention in the propagation diabatization. Benchmark calculations on the allene radical cation including all degrees of freedom then show that the new scheme is able to produce a consistent non-adiabatic coupling vector field. This new DD-vMCG version thus opens the route for effectively and accurately treating complex chemical systems using quantum dynamics simulations

The effect of orthodontic treatment on smile attractiveness: a systematic review.

BACKGROUND Smile attractiveness is a primary factor for patients to seek orthodontic treatment, however, there is yet no systematic evaluation of this topic in the literature. OBJECTIVES To assess the current evidence on the effect of orthodontic treatment on smile attractiveness. SEARCH METHODS Seven electronic databases (MEDLINE, Cochrane Library, Virtual Health Library, SCOPUS, Web of Science, Google Scholar and Embase) were searched on 14 September 2022. SELECTION CRITERIA Studies evaluating smile attractiveness before and after orthodontic treatment or only after completion of orthodontic treatment. DATA COLLECTION AND ANALYSIS Extracted data included study design and setting, sample size and demographics, malocclusion type, treatment modality and method for outcome assessment. Risk of bias was assessed with the ROBINS-I tool for non-randomised studies. Random-effects meta-analyses of mean differences and their 95% confidence intervals (CIs) were planned a priori. METHODS After elimination of duplicate studies, data extraction and risk of bias assessment according to the Cochrane guidelines, an evaluation of the overall evidence was performed. The included studies were evaluated based on the characteristics of their study and control groups and based on their main research question. Also, all outcome measures were standardized into a common assessment scale (0-100), in order to obtain more easily interpretable results. RESULTS Ten studies were included in this review, nine of which were assessed as being at serious risk of bias and one at moderate risk of bias. The large heterogeneity between the included studies did not allow for a meta-analysis. Orthodontic treatment has a moderately positive effect on smile attractiveness. When compared to no treatment, orthodontic treatment with premolar extractions improves smile attractiveness by 22%. Also, surgical correction of Class III cases increases smile attractiveness by 7.5% more than camouflage treatment. No other significant differences were shown between different types of treatment. CONCLUSION Based on the available data, orthodontic treatment seems to moderately improve the attractiveness of the smile. There is significant bias in the current literature assessing the effect of orthodontics on smile attractiveness; therefore, the results cannot be accepted with certainty

IPR Law Protection and Enforcement and the Effect on Horizontal Productivity Spillovers from Inward FDI to Domestic Firms: A Meta-Analysis

YesWe study the role of the strength of Intellectual Property Rights (IPR) law protection and enforcement in influencing horizontal productivity spillovers from inward FDI to domestic firms in host countries. While most WTO countries adopted strong IPR legislation due to exogenous pressure resulting from the signing of the Trade-Related Aspects of IPR (TRIPS) agreement, public IPR enforcement strength continues to vary significantly between countries. We meta-analyse 49 studies and find that public IPR enforcement strength has a direct positive effect on horizontal productivity spillovers from inward FDI to domestic firms and a negative moderating effect on the relationship between IPR law protection strength and horizontal productivity spillovers from inward FDI to domestic firms

Spectroscopic Properties of QSOs Selected from Ultraluminous Infrared Galaxy Samples

We performed spectroscopic observations for a large infrared QSO sample with a total of 25 objects. The sample was compiled from the QDOT redshift survey, the 1 Jy ULIRGs survey and a sample obtained by a cross-correlation study of the IRAS Point Source Catalogue with the ROSAT All Sky Survey Catalogue. Statistical analyses of the optical spectra show that the vast majority of infrared QSOs have narrow permitted emission lines (with FWHM of Hbeta less than 4000 km/s) and more than 60% of them are luminous narrow line Seyfert 1 galaxies. Two of the infrared QSOs are also classified as low ionization BAL QSOs. More than 70% of infrared QSOs are moderately or extremely strong Fe II emitters. This is the highest percentage of strong Fe II emitters in all subclasses of QSO/Seyfert 1 samples. We found that the Fe II to Hbeta, line ratio is significantly correlated with the [OIII]5007 peak and Hbeta blueshift. Soft X-ray weak infrared QSOs tend to have large blueshifts in permitted emission lines and significant Fe II48,49 (5100--5400 A) residuals relative to the Boroson & Green Fe II template. If the blueshifts in permitted lines are caused by outflows, then they appear to be common in infrared QSOs. As the infrared-selected QSO sample includes both luminous narrow line Seyfert 1 galaxies and low ionization BAL QSOs, it could be a useful laboratory to investigate the evolutionary connection among these objects.Comment: 35 pages,14 figures, 4 tables, accepted for publication in A