Miracle-dz/UniFAR-FTUs huggingface dataset:
A Simulation Study of Hydrogen in Metal–Organic Frameworks

Molecular simulations have been used to evaluate the effect exerted by metal centres on the adsorption and diffusion of hydrogen in metal–organic frameworks. Simulations were carried out for the MIL-53 (Cr and Al) structures and the isostructural vanadium analogue MIL-47 at room temperature. To validate the models and force fields used in this work, the adsorption isotherms, energies and entropies, and self-diffusivities in Cu–BTC and IRMOF-1 metal–organic frameworks were computed. Using the validated force fields and models, a detailed analysis of the preferential adsorption sites is reported, allowing the energetic contribution in the low-coverage regime (Henry constants and adsorption energies and entropies) to be determined as a function of loading (adsorption isotherms). The influence of each energetic contribution to the charged and uncharged models of hydrogen has also been analyzed.
Conversion of Waste Tyres into Carbon Black and their Utilization as Adsorbent

Pyrolysis has the potential of transforming used tyres into useful recyclable products. Pyrolytic carbon black is one of the most important products of tyre pyrolysis. Waste tyres were pyrolysed at 450 °C in a batch reactor under atmospheric pressure. The recovered pyrolytic carbon black residues were studied to investigate their characteristics for use as a possible adsorbent. EDX elemental analysis and surface area determinations were used to investigate the distinctive features of pyrolytic carbon black. Due to various inorganic additives of the original tyre that contaminated the carbon black obtained, it was treated with acid for demineralization. The demineralized carbon black was activated at 900 °C in a furnace. It was observed that acid treatment and activation increased the surface areas and decreased the concentration of contaminants. Furthermore, adsorption characteristics of methylene blue on acid-treated and activated carbon black (prepared via acid treatment) were compared with those of commercial activated carbon in liquid phase adsorption. It was found that adsorption capacity of methylene blue on acid-treated activated carbon black was greater.
Determinant of Corporate Social Responsibility Disclosure and Its Impact on Company's Market Performance

This study examined the effect of firm performance, risk, and foreign ownership on Indonesian public manufacturing companies’ CSR disclosure and market performance. A quantitative method, the multiple linear regression two stage, was used to analyze four hypotheses. The sample was 221 firm years in the 2015-2019 period. The results showed that the financial performance and financial risk variables affected the scope of corporate social responsibility disclosure. Foreign ownership structure has no significant effect on disclosure of corporate social responsibility. The size of corporate social responsibility disclosure influenced the market performance. The research implication is that management can use CSR as a market value leverage. To be able to expand disclosure, the company must have a good performance. An increase in corporate debt increases the risk faced by the company. Management can use CSR for reduce the impact of the increasing financial risk.
Systematic generalisation with group invariant predictions

We consider situations where the presence of dominant simpler correlations with the target variable in a training set can cause an SGD-trained neural network to be less reliant on more persistently correlating complex features. When the non-persistent, simpler correlations correspond to non-semantic background factors, a neural network trained on this data can exhibit dramatic failure upon encountering systematic distributional shift, where the correlating background features are re-combined with different objects. We perform an empirical study on three synthetic datasets, showing that group invariance methods across inferred partitionings of the training set can lead to signiﬁcant improvements at such test-time situations. We also suggest a simple invariance penalty, showing with experiments on our setups that it can perform better than alternatives. We ﬁnd that even without assuming access to any systematically shifted validation sets, one can still ﬁnd improvements over an ERM-trained reference model.
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Genetic differences among isolates from dairy ruminant species: a single-dye DNA micro-array approach

HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d’enseignement et de recherche français ou étrangers, des laboratoires publics ou privés. Genetic differences among isolates from dairy ruminant species: a single-dye DNA micro-array approach E. Vautor, V. Magnone, G. Rios, K. Le Brigand, D. Bergonier, G. Lina, H. Meugnier, P. Barbry, Régis Thiery, Michel Pépin
Cluster-based Access Control Mechanism for Cellular D2D Communication Networks with Dense Device Deployment

In cellular device-to-device (D2D) communication networks, devices can communicate directly with each other without passing through base stations. Access control is an important function of radio resource management which aims to reduce frequency collision and mitigate interference between user’s connections. In this paper, we propose a cluster-based access control (CBAC) mechanism for heterogeneous cellular D2D communication networks with dense device deployment where both the macro base station and smallcell base stations (SBSs) coexist. In the proposed CBAC mechanism, relied on monitoring interference from its neighboring SBSs, each SBS firstly selects their operating bandwidth parts. Then, it jointly allocates channels and assigns transmission power to smallcell user equipments (SUEs) for their uplink transmissions and users using D2D communications to mitigate their interference to uplink transmissions of macrocell user equipments (MUEs). Through computer simulations, numerical results show that the proposed CBAC mechanism can provide higher network throughput as well as user throughput than those of the network-assisted devicedecided scheme proposed in the literature. Simulation results also show that SINR of uplink transmissions of MUEs and D2D communications managed by the MBS can be significantly improved. Keywords—D2D communications; access control; channel allocation; power assignment; interference mitigation
Countermovement Jump and Squat Jump Force-Time Curve Analysis in Control and Fatigue Conditions

Abstract Hughes, S, Warmenhoven, J, Haff, GG, Chapman, DW, and Nimphius, S. Countermovement jump and squat jump force-time curve analysis in control and fatigue conditions. J Strength Cond Res 36(10): 2752–2761, 2022—This study aimed to reanalyze previously published discrete force data from countermovement jumps (CMJs) and squat jumps (SJs) using statistical parametric mapping (SPM), a statistical method that enables analysis of data in its native, complete state. Statistical parametric mapping analysis of 1-dimensional (1D) force-time curves was compared with previous zero-dimensional (0D) analysis of peak force to assess sensitivity of 1D analysis. Thirty-two subjects completed CMJs and SJs at baseline, 15 minutes, 1, 24, and 48 hours following fatigue and control conditions in a pseudo random cross-over design. Absolute (CMJABS/SJABS) and time-normalized (CMJNORM/SJNORM) force-time data were analyzed using SPM 2-way repeated measures analysis of variance with significance accepted at α = 0.05. The SPM indicated a magnitude of difference between force-time data with main effects for time (p < 0.001) and interaction (p < 0.001) observed in CMJABS, SJABS, and SJNORM, whereas previously published 0D analysis reported no 2-way interaction in CMJ and SJ peak force. This exploratory research demonstrates the strength of SPM to identify changes between entire movement force-time curves. Continued development and use of SPM analysis techniques could present the opportunity for refined assessment of athlete fatigue and readiness with the analysis of complete force-time curves.
Studying Programmer Behaviour at Scale: A Case Study using Amazon Mechanical Turk

Developing and maintaining a correct and consistent model of how code will be executed is an ongoing challenge for software developers. However, validating the tools and techniques we develop to aid programmers can be a challenge plagued by small sample sizes, high costs, or poor generalisability. This paper serves as a case study using a web-based crowdsourcing approach to study programmer behaviour at scale. We demonstrate this method to create controlled coding experiments at modest cost, highlight the efficacy of this approach with objective validation, and comment on notable findings from our prototype experiment into one of the most ubiquitous, yet understudied, features of modern software development environments: syntax highlighting.
A High-Resolution Cumulative Degree Day-Based Model to Simulate Phenological Development of Grapevine

Common cumulative degree day models used to forecast grape growth stages often are only of local validity, restricted to a limited number of phenological stages, or do not take into consideration that the forcing effect of temperature is limited at higher temperatures. A new model was developed to simulate all 26 phenological stages (according to the BBCH scheme; Biologische Bundesanstalt, Bundessortenamt und Chemische Industrie) of Vitis vinifera L. Müller-Thurgau between budburst and harvest. Sixty time series of grape phenology from four European countries were used to set up and validate the model. Three cumulative degree day models (starting with budburst: BBCH 09) with one, two, or three optimized temperature threshold values were compared. The incorporation of an upper threshold temperature, above which a further increase of the temperature will not accelerate plant development, and of a heat threshold, above which a further increase of the temperature leads to a development deceleration, significantly improved the accuracy of the model compared to previous cumulative degree day approaches. The threshold triplet 5ºC, 20ºC, and 22ºC for lower (base), upper, and heat threshold temperature, respectively, allowed the most precise forecast. In 70.5 or 95.8% of the cases, phenological stages were correctly predicted in 3 or 7 days (assuming daily mean temperatures of 20ºC), respectively, around the predicted cumulative degree day. The model can be used for a range of applications in viticultural research and practical viticulture and could further be parameterized for other varieties.
MOL097915 469..476

The transcription factor c-Myc regulates numerous target genes that are important for multiple cellular processes such as cell growth and differentiation. It is commonly deregulated in leukemia. Acute promyelocytic leukemia (APL) is characterized by a blockade of granulocytic differentiation at the promyelocyte stage. Despite the great success of all-trans retinoic acid (ATRA)–based therapy, which results in a clinical remission by inducing promyelocyte maturation, a significant number of patients relapse due to the development of ATRA resistance. A significant role has been ascribed to the cAMP/cAMP-dependent protein kinase A (PKA) signaling pathway in retinoid treatment since PKA activation is able to restore differentiation in some ATRA-resistant cells and eradicate leukemia-initiating cells in vivo. In this study, using NB4 APL cell variants resistant to ATRA-induced differentiation, we reveal distinct functional roles of the two PKA isozymes, PKA type I (PKA-I) and PKA-type II (PKA-II), on the steady-state level of c-Myc protein, providing a likely mechanism by which cAMP-elevating agents can restore differentiation in ATRA maturation–resistant APL cells. Therefore, both the inhibition of c-Myc activity and the PKA-I/PKA-II ratio should be taken into account if cAMP-based therapy is considered in the clinical management of APL.
Bounds on the Nonlinearity of Differentially Uniform Functions by Means of Their Image Set Size, and on Their Distance to Affine Functions

We revisit and take a closer look at a (not so well known) result of a 2017 paper, showing that the differential uniformity of any vectorial function is bounded from below by an expression depending on the size of its image set. We make explicit the resulting tight lower bound on the image set size of differentially <inline-formula> <tex-math notation="LaTeX">$\delta $ </tex-math></inline-formula>-uniform functions (which is the only currently known non-trivial lower bound on the image set size of such functions). We also significantly improve an upper bound on the nonlinearity of vectorial functions obtained in the same reference and involving their image set size. We study when the resulting bound is sharper than the covering radius bound. We obtain as a by-product a lower bound on the Hamming distance between differentially <inline-formula> <tex-math notation="LaTeX">$\delta $ </tex-math></inline-formula>-uniform functions and affine functions, which we improve significantly with a second bound. This leads us to study what can be the maximum Hamming distance between vectorial functions and affine functions. We provide an upper bound which is slightly sharper than a bound by Liu, Mesnager and Chen when <inline-formula> <tex-math notation="LaTeX">$m < n$ </tex-math></inline-formula>, and a second upper bound, which is much stronger in the case (happening in practice) where <inline-formula> <tex-math notation="LaTeX">$m$ </tex-math></inline-formula> is near <inline-formula> <tex-math notation="LaTeX">$n$ </tex-math></inline-formula>; we study the tightness of this latter bound; this leads to an interesting question on APN functions, which we address (negatively). We finally derive an upper bound on the nonlinearity of vectorial functions by means of their Hamming distance to affine functions and make more precise the bound on the differential uniformity which was the starting point of the paper.
Impact of sex differences on outcomes in patients with non-valvular atrial fibrillation undergoing left atrial appendage closure: A single-center experience

Female patients affected by non-valvular atrial fibrillation (NVAF) have a higher risk of stroke compared with male patients. Left atrial appendage (LAA) closure has been demonstrated as a reasonable alternative to warfarin therapy for stroke prevention in patients with NVAF. However, the impact of sex-related differences on outcomes in patients undergoing LAA closure (LAAC) remains unclear. Our study investigated the differences in LAAC efficacy and safety endpoints between sexes. 387 consecutive patients undergoing WATCHMAN device implantation were enrolled and stratified by sex. Baseline clinical characteristics, procedural data, severe peri-procedural complications and long-term outcomes were compared between men and women. Measurements of LAA width and depth, device implantation success rate, and the frequency of severe peri-procedural complications were comparable between the two groups. After an average follow-up length of two years post LAAC, no significant differences were observed in the risks for composite thromboembolic events (P = 0.096), major bleeding (P = 0.129), and combined primary (co-primary) efficacy events (P = 0.231) between sexes, but the risk of all-cause death decreased significantly in women compared with men (P = 0.045). After performing propensity matching adjustment for residual confounders, the sex-related differences in the cumulative ratio of freedom from all-cause death did not reach statistical significance (P = 0.062), as was also observed with the cumulative ratio of freedom from composite thromboembolic events (P = 0.104), major bleeding (P = 0.134), and co-primary efficacy events (P = 0.241). The observed annual rate of thromboembolic events was significantly decreased by 67.1% (P < 0.01) and 52.5% (P < 0.05) and the observed annual rate of bleeding was reduced by 33.6% (P < 0.05) and 43.5% (P < 0.05) in men and women when compared with the predicted risk based on CHA2DS2VASc score and HAS-BLED score, respectively. LAAC can be considered as an effective and safe strategy in preventing thromboembolic events and decreasing bleeding risks in NVAF patients, regardless of sex. LAAC appears to normalize the sex-specific differences in NVAF patients both in terms of safety and efficacy.
E-cigarette Use and Respiratory Disorder: An Integrative Review of Converging Evidence from Epidemiological and Laboratory Studies

Background. Use of electronic cigarettes (e-cigarettes) is prevalent among adolescents and young adults but there has been limited knowledge about health consequences in human populations. We conduct a systematic review and meta-analysis of results on respiratory disorder from studies of generalpopulation samples and consider the mapping of these results to findings about biological processes linked to e-cigarettes in controlled laboratory studies. Method. We conduct a literature search and meta-analysis of epidemiological studies on the association of e-cigarette use with asthma and with chronic obstructive pulmonary disease (COPD). We then discuss findings from laboratory studies about effects of e-cigarettes on four biological processes: cytotoxicity, oxidative stress/inflammation, susceptibility to infection, and genetic expression. Results. Epidemiological studies, both cross-sectional and longitudinal, show a significant association of e-cigarette use with asthma and COPD, controlling for cigarette smoking and other covariates. For asthma (n = 15 studies), the pooled adjusted odds ratio (AOR) was 1.39 (CI 1.28-1.51); for COPD (n = 9 studies) the AOR was 1.49 (CI 1.36-1.65). Laboratory studies consistently show an effect of e-cigarettes on biological processes related to respiratory harm and susceptibility to illness, with e-cigarette conditions differing significantly from clean-air controls though sometimes less than for cigarettes. Conclusions. The evidence from epidemiological studies meets established criteria for consistency, strength of effect, temporality, and in some cases a dose-response gradient. Biological plausibility is indicated by evidence from multiple laboratory studies. We conclude that e-cigarette use has consequences for asthma and COPD, which is of significant concern for respirology and public health.
Working Papers 2021-04 Firm Productivity , Wages , and Sorting

We study the link between firms’ productivity and the wages firms pay. Guided by labor market sorting theory, we infer firm productivity from estimating firm-level production functions, taking into account that worker ability and firm productivity may interact at the match level. Using German data, we find that high wages are not necessarily a reflection of high firm productivity. Observed worker transitions towards higher wages are sometimes directed downwards on the firm-productivity ladder. Worker sorting into high-productivity firms is thus less pronounced than sorting into high-wage firms. Consequently, an implication of increasing wage sorting could be decreasing allocative efficiency.
The oxidizing nature of the hydroxyl radical. A comparison with the ferryl ion (FeO2

On trouve dans la litterature les valeurs: 2,0 et 1,4 V pour le potentiel de reduction standard du couple radical hydroxyl/hydroxyde. Les donnees thermochimiques donnent 1,98 V pour E°( • OHg/OH ap − ). L'hydratation du radical hydroxyl, par −5 kcal/mol, modifie cette valeur en 1,77 V pour E°'( • OH ap /OH aq − ), bien plus eleve que 1,4 V. On conclut que cette derniere valeur est incorrecte. On deduit les parametres thermodynamiques en accord avec la nouvelle valeur E°'. La reduction de H 2 O 2 par des complexes ferreux peut donner l'ion ferryl (FeO 2+ )-complexe)
P 4 -free Partition and Cover Numbers and Application

P 4 -free graphs– also known as cographs, complement-reducible graphs, or hereditary Dacey graphs–have been well studied in graph theory. Motivated by computer science and information theory applications, our work encodes (ﬂat) joint probability distributions and Boolean functions as bipartite graphs and studies bipartite P 4 -free graphs. For these applications, the graph properties of edge partitioning and covering a bipartite graph using the minimum number of these graphs are particularly relevant. Previously, such graph properties have appeared in leakage-resilient cryptography and (variants of) coloring problems. Interestingly, our covering problem is closely related to the well-studied problem of product/Prague dimension of loopless undirected graphs, which allows us to employ algebraic lower-bounding techniques for the product/Prague dimension. We prove that computing these numbers is NP -complete, even for bipartite graphs. We establish a connection to the (unsolved) Zarankiewicz problem to show that there are bipartite graphs with size-N partite sets such that these numbers are at least ε · N 1 − 2 ε , for ε ∈ { 1 / 3 , 1 / 4 , 1 / 5 , . } . Finally, we accurately estimate these numbers for bipartite graphs encoding well-studied Boolean functions from circuit complexity, such as set intersection, set disjointness, and inequality. For applications in information theory and communication & cryptographic complexity, we consider a system where a setup samples from a (ﬂat) joint distribution and gives the participants, Alice and Bob, their portion from this joint sample. Alice and Bob’s objective is to non-interactively establish a shared key and extract the left-over entropy from their portion of the samples as independent private randomness. A genie, who observes the joint sample, provides appropriate assistance to help Alice and Bob with their objective. Lower bounds to the minimum size of the genie’s assistance translate into communication and cryptographic lower bounds. We show that (the log 2 of)