Explicit correlation and intermolecular interactions: Investigating carbon dioxide complexes with the CCSD(T)-F12 method

We have optimized the lowest energy structures and calculated interaction energies for the CO₂–Ar, CO₂–N₂, CO₂–CO, CO₂–H₂O, and CO₂–NH₃ dimers with the recently developed explicitly correlated coupled cluster singles doubles and perturbative triples [CCSD(T)]-F12 methods and the associated VXZ-F12 (where X = D,T,Q) basis sets. For a given cardinal number, we find that results obtained with the CCSD(T)-F12 methods are much closer to the CCSD(T) complete basis set limit than the conventional CCSD(T) results. The relatively modest increase in the computational cost between explicit and conventional CCSD(T) is more than compensated for by the impressive accuracy of the CCSD(T)-F12 method. We recommend use of the CCSD(T)-F12 methods in combination with the VXZ-F12 basis sets for the accurate determination of equilibrium geometries and interaction energies of weakly bound electron donor acceptor complexes

Quantifying cooperative intermolecular interactions for improved carbon dioxide capture materials

We have optimized the geometry and calculated interaction energies for over 100 different complexes of CO₂ with various combinations of electron accepting (Lewis acid) and electron donating (Lewis base) molecules. We have used the recently developed explicitly correlated coupled cluster singles doubles and perturbative triples [CCSD(T)-F12] methods and the associated VXZ-F12 (where X = D,T,Q) basis sets. We observe only modest changes in the geometric parameters of CO₂ upon complexation, which suggests that the geometry of CO₂ adsorbed in a nanoporous material should be similar to that of CO₂ in gas phase. When CO₂ forms a complex with two Lewis acids via the two electron rich terminal oxygen atoms, the interaction energy is less than twice what would be expected for the same complex involving a single Lewis acid. We consider a series of complexes that exhibit simultaneous CO₂-Lewis acid and CO₂-Lewis base intermolecular interactions, with total interaction energies spanning 14.1–105.9 kJ mol⁻¹. For these cooperative complexes, we find that the total interaction energy is greater than the sum of the interaction energies of the constituent complexes. Furthermore, the intermolecular distances of the cooperative complexes are contracted as compared to the constituent complexes. We suggest that metal-organic-framework or similar nanoporous materials could be designed with adsorption sites specifically tailored for CO₂ to allow cooperative intermolecular interactions, facilitating enhanced CO₂ adsorption

Oxytocin makes us trusting but not gullible

Originally known for its role in childbirth and lactation, oxytocin (OT) has recently proved to play a key role in social behavior. Deprived of OT, humans are unable to recognize and to bond to their peers. Inversely, once boosted with OT, people become more caring, trusting and generous. Effect-sizes on trust and generosity were sufficiently large that OT started to be perceived as a natural drug that would make people credulous. But could OT really impede judgment and lead individuals to trust untrustworthy peers? Here we show that oxytocin makes people trusting, but not gullible. Namely, OT did not have a trust-enhancing effect on people who interacted with seemingly unreliable peers. These results emphasize that the effect of OT is much more context-dependent than previously thought. This finding therefore invalidates some of the potential commercial or military applications of oxytocin

AAOmega spectroscopy of 29 351 stars in fields centered on ten Galactic globular clusters

Galactic globular clusters have been pivotal in our understanding of many astrophysical phenomena. Here we publish the extracted stellar parameters from a recent large spectroscopic survey of ten globular clusters. A brief review of the project is also presented. Stellar parameters have been extracted from individual stellar spectra using both a modified version of the Radial Velocity Experiment (RAVE) pipeline and a pipeline based on the parameter estimation method of RAVE. We publish here all parameters extracted from both pipelines. We calibrate the metallicity and convert this to [Fe/H] for each star and, furthermore, we compare the velocities and velocity dispersions of the Galactic stars in each field to the Besan\c{c}on Galaxy model. We find that the model does not correspond well with the data, indicating that the model is probably of little use for comparisons with pencil beam survey data such as this.Comment: 6 pages, 5 figures, 4 tables. Accepted for publication in A&A. Data described in tables will be available on CDS (at http://cdsweb.u-strasbg.fr/cgi-bin/qcat?J/A+A/530/A31) once publishe

Muon Collider/Neutrino Factory: Status and Prospects

During the 1990s an international collaboration has been studying the possibility of constructing and operating a high-energy high-luminosity $\mu^+\mu^-$ collider. Such a machine could be the approach of choice to extend our discovery reach beyond that of the LHC. More recently, a growing collaboration is exploring the potential of a stored-muon-beam "neutrino factory" to elucidate neutrino oscillations. A neutrino factory could be an attractive stepping-stone to a muon collider. Its construction, possibly feasible within the coming decade, could have substantial impact on neutrino physics.Comment: 20 pages, 11 figures, invited talk presented at the 7th International Conference on Instrumentation for Colliding-Beam Physics, Hamamatsu, Japan, Nov. 15-19, 1999. (Revised 1/25/00 to delete misleading column from Table 2.

Learning Bodily and Temporal Attention in Protective Movement Behavior Detection

For people with chronic pain, the assessment of protective behavior during physical functioning is essential to understand their subjective pain-related experiences (e.g., fear and anxiety toward pain and injury) and how they deal with such experiences (avoidance or reliance on specific body joints), with the ultimate goal of guiding intervention. Advances in deep learning (DL) can enable the development of such intervention. Using the EmoPain MoCap dataset, we investigate how attention-based DL architectures can be used to improve the detection of protective behavior by capturing the most informative temporal and body configurational cues characterizing specific movements and the strategies used to perform them. We propose an end-to-end deep learning architecture named BodyAttentionNet (BANet). BANet is designed to learn temporal and bodily parts that are more informative to the detection of protective behavior. The approach addresses the variety of ways people execute a movement (including healthy people) independently of the type of movement analyzed. Through extensive comparison experiments with other state-of-the-art machine learning techniques used with motion capture data, we show statistically significant improvements achieved by using these attention mechanisms. In addition, the BANet architecture requires a much lower number of parameters than the state of the art for comparable if not higher performances.Comment: 7 pages, 3 figures, 2 tables, code available, accepted in ACII 201

On the detectability of HI 21-cm in MgII absorption system

We investigate the effect of two important, but oft neglected, factors which can affect the detectability of HI 21-cm absorption in MgII absorption systems: The effect of line-of-sight geometry of the coverage of the background radio flux and any possible correlation between the 21-cm line strength and the rest frame equivalent width of the MgII line. Regarding the former, while the observed detection rate at small angular diameter distance ratios is a near certainty, for an unbiased sample, where either a detection or a non-detection are equally likely, at ratios > 0.8 the observed detection rate has an 8 sigma significance, suggesting that the mix of ratios values at z < 1 is correlated with the mix of detections and non-detections at low redshift, while the exclusively high values of the ratio at z > 1 contribute to the low detection rates at high redshift. In DLAs, the correlation between the 21-cm line strength and the MgII equivalent width is dominated by the velocity spread of the 21-cm line. This has recently been shown not to hold for MgII systems in general. However, we do find the significance of the correlation to increase when the MgII absorbers with MgI equivalent widths of >0.5 A are added to the DLA sample. Large values of the angular diameter distance ratio may explain why the absorbers which have similar equivalent widths to the detections remain undetected. We do, however, also find the neutral hydrogen column densities of the non-detections to be significantly lower. Applying the 21-cm line strength/equivalent width correlation to yield column densities for the MgII absorbers in which this is unmeasured, we find no evidence of a cosmological evolution in the neutral hydrogen column density.Comment: 9 pages, accepted by MNRA

Chronic-Pain Protective Behavior Detection with Deep Learning

In chronic pain rehabilitation, physiotherapists adapt physical activity to patients' performance based on their expression of protective behavior, gradually exposing them to feared but harmless and essential everyday activities. As rehabilitation moves outside the clinic, technology should automatically detect such behavior to provide similar support. Previous works have shown the feasibility of automatic protective behavior detection (PBD) within a specific activity. In this paper, we investigate the use of deep learning for PBD across activity types, using wearable motion capture and surface electromyography data collected from healthy participants and people with chronic pain. We approach the problem by continuously detecting protective behavior within an activity rather than estimating its overall presence. The best performance reaches mean F1 score of 0.82 with leave-one-subject-out cross validation. When protective behavior is modelled per activity type, performance is mean F1 score of 0.77 for bend-down, 0.81 for one-leg-stand, 0.72 for sit-to-stand, 0.83 for stand-to-sit, and 0.67 for reach-forward. This performance reaches excellent level of agreement with the average experts' rating performance suggesting potential for personalized chronic pain management at home. We analyze various parameters characterizing our approach to understand how the results could generalize to other PBD datasets and different levels of ground truth granularity.Comment: 24 pages, 12 figures, 7 tables. Accepted by ACM Transactions on Computing for Healthcar

Schistosoma mansoni: a reação inflamatória em torno da larva, na cavidade peritoneal de camundongos é sensível a radiação

Innate attack to Schistosoma mansoni cercariae was evaluated in irradiated mice. It was observed that 70% of the larvae from mice sacrificed one day after whole body irradiation with 400 or 800 rads were surrounded by cluster reactivities, without difference from controls. Differences were apparent on day 5 after irradiation with sub lethal (400 rads) or lethal doses (800 rads) suggesting that innate defence to infection take at least 5 days to be affected by low dose whole-body radiation.A defesa inicial do hospedeiro contra cercárias de Schistosoma mansoni foi avaliada em camundongos irradiados. Observou-se que cerca de 70% das larvas recuperadas de camundongos submetidos a doses de 400 ou 800 rads um dia antes da infecção apresentaram células aderidas. Diferenças significativas foram verificadas no 5º dia após a irradiação sugerindo que a defesa incial do hospedeiro demora pelo menos 5 dias para ser afetada por irradiação gama