Miracle-dz/UniFAR-FTUs huggingface dataset:
Intermolecular potential energy surface for CS2 dimer

A new four‐dimensional intermolecular potential energy surface for CS2 dimer is obtained by ab initio calculation of the interaction energies for a range of configurations and center‐of‐mass separation distances for the first time. The calculations were performed using the supermolecular approach at the Møller–Plesset second‐order perturbation (MP2) level of theory with the augmented correlation consistent basis sets (aug‐cc‐pVxZ, x = D, T) and corrected for the basis‐set superposition error using the full counterpoise correction method. A two‐point extrapolation method was used to extrapolate the calculated energy points to the complete basis set limit. The effect of using the higher levels of theory, quadratic configuration interaction containing single, double, and perturbative triple excitations QCISD(T) and coupled cluster singles, doubles and perturbative triples excitations CCSD(T), on the shape of potential energy surface was investigated. It is shown that the MP2 level of theory apparently performs extremely poorly for describing the intermolecular potential energy surface, overestimating the total energy by a factor of nearly 1.73 in comparison with the QCISD(T) and CCSD(T) values. The value of isotropic dipole–dipole dispersion coefficient (C6) of CS2 fluid was obtained from the extrapolated MP2 potential energy surface. The MP2 extrapolated energy points were fitted to well‐known analytical potential functions using two different methods to represent the potential energy surface analytically. The most stable configuration of the dimer was determined at R = 6.23 au, α = 90°, β = 90°, and γ = 90°, with a well depth of 3.980 kcal mol−1 at the MP2 level of theory. Finally, the calculated second virial coefficients were compared with experimental values to test the quality of the presented potential energy surface. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2011.
Observer-Based Fault-Tolerant Attitude Control for Rigid Spacecraft

This paper addresses the problem of robust fault-tolerant control of spacecraft attitude stabilization in the presence of model uncertainties, actuator failures, and external disturbances simultaneously. Utilizing the fast nonsingular terminal sliding mode control technique, a novel finite-time extended state observer is first proposed to estimate and compensate for the specified synthetic uncertainties derived from actuator failures and/or model deviations. And also the detailed derivations of the observer are provided, along with a thorough analysis for the associated ultimately bounded stability and estimation error convergence property in the sense of finite-time control. Then, with the reconstructed information achieving from the finite-time observer, an adaptive robust sliding mode based fault-tolerant control approach is developed to ensure that the closed-loop attitude control system reach the real sliding mode surface in finite time. Meanwhile, the chattering problem has been restrained via the modified gain adjusting law. The key feature of the proposed strategies is that the whole closed-loop fault-tolerant control system can be guaranteed theoretically to be finite-time stable by the development of Lyapunov methodology. Finally, numerical simulation results are presented to illustrate and highlight the fine performance benefits obtained using the proposed schemes.
Upper-crustal seismic velocity heterogeneity as derived from a variety of P-wave sonic logs

Sonic-log measurements provide detailed 1-D information on the distribution of elastic properties within the upper crystalline crust at scales from about one metre to several kilometres. 10 P-wave sonic logs from six upper-crustal drill sites in Europe and North America have been analysed for their second-order statistics. The penetrated lithological sequences comprise Archean volcanic sequences, Proterozoic mafic layered intrusions, and Precambrian to Phanerozoic gneisses and granites. Despite this variability in geological setting, tectonic history, and petrological composition, there are notable similarities between the various data sets: after removing a large-scale, deterministic component from the observed velocity-depth function, the residual velocity fluctuations of all data sets can be described by autocovariance functions corresponding to band-limited self-affine stochastic processes with quasi-Gaussian probability density functions. Depending on the maximum spatial wavelength present in the stochastic part of the data, the deterministic trend can be approximated either by a low-order polynomial best fit or by a moving-average of the original sonic-log data. The choice of the trend has a significant impact on the correlation length and on the standard deviation of the residual stochastic component, but does not affect the Hurst number. For trends defined by low-order polynomial best fits, correlation lengths were found to range from 60 to 160 m, whereas for trends defined by a moving average the correlation lengths are dominated by the upper cut-off wavenumber of the corresponding filter. Regardless of the trend removed, the autocovariance functions of all data sets are characterised by low Hurst numbers of around 0.1–0.2, or equivalently by power spectra decaying as ∼ 1/k. A possible explanation of this statistical uniformity is that sonic-log fluctuations are more sensitive to the physical state, in particular to the distribution of cracks, than to the petrological composition of the probed rocks.
IMPACT DE L’ARRÊT D’EXPLOITATION FORESTIÈRE SUR LA STRUCTURE DENDROMÉTRIQUE DES HÊTRAIES MÉLANGÉES EN FRANCE

Based on a comparison between managed and unmanaged forests, the aim of our study is to provide managers with a tentative quantitative analysis of the structural differences between managed and unmanaged mixed beech forests in France from a sample of 213 plots located in 15 lowland and mountain forests. Most structural descriptors were significantly higher in unmanaged forests. There were more very large living trees (+ 105 %) in unmanaged than in managed forests. These trees were also bigger (+ 145 %). The volume of dead wood was four times higher in unmanaged forests. Because of its nationwide scope, our investigation is a first French benchmark study for biodiversity-oriented forest policy, and contributes additional knowledge to a poorly researched area in France
B-CNN: Branch Convolutional Neural Network for Hierarchical Classification

Convolutional Neural Network (CNN) image classifiers are traditionally designed to have sequential convolutional layers with a single output layer. This is based on the assumption that all target classes should be treated equally and exclusively. However, some classes can be more difficult to distinguish than others, and classes may be organized in a hierarchy of categories. At the same time, a CNN is designed to learn internal representations that abstract from the input data based on its hierarchical layered structure. So it is natural to ask if an inverse of this idea can be applied to learn a model that can predict over a classification hierarchy using multiple output layers in decreasing order of class abstraction. In this paper, we introduce a variant of the traditional CNN model named the Branch Convolutional Neural Network (B-CNN). A B-CNN model outputs multiple predictions ordered from coarse to fine along the concatenated convolutional layers corresponding to the hierarchical structure of the target classes, which can be regarded as a form of prior knowledge on the output. To learn with B-CNNs a novel training strategy, named the Branch Training strategy (BT-strategy), is introduced which balances the strictness of the prior with the freedom to adjust parameters on the output layers to minimize the loss. In this way we show that CNN based models can be forced to learn successively coarse to fine concepts in the internal layers at the output stage, and that hierarchical prior knowledge can be adopted to boost CNN models' classification performance. Our models are evaluated to show that the B-CNN extensions improve over the corresponding baseline CNN on the benchmark datasets MNIST, CIFAR-10 and CIFAR-100.
High-resolution TEM study of jimthompsonite, chesterite, and chain-width disorder in Archean ultramafic rocks from Isua, West Greenland

Abstract Jimthompsonite and chesterite occur as intergrowths within anthophyllite up to a few millimeters across in talc-magnesite schist from the ~3800 Ma Isua Supracrustal Belt, West Greenland. Pyribole lamellae span the entire intergrowth width and have their own crystal faces. The schist is strongly foliated and pyribole intergrowths are aligned with this foliation indicating broad synchronicity among metamorphic deformation, recrystallization, and pyribole formation. Chain-width errors, polytypic disorder, zipper terminations, displacive planar faults, replacement products by sheet silicates, polygon-shaped cavities, cavity-filling materials, and low-angle grain boundaries were revealed by HRTEM. Based on cross-cutting relationships, the order of the formation of these defects was determined. Pyribole intergrowths formed prior to displacive planar faults and cavity-filling materials. Fine sheet silicates replaced pyriboles or filled cracks after the pyribole intergrowth formation. No obvious reaction or replacement products by talc or chlorite were confirmed at the interface between pyriboles and optically recognizable large sheet silicates, suggesting that fine sheet silicates replacing pyriboles formed later than talc and chlorite. Polysomatic and polytypic lamellae may have grown simultaneously because the lamellae cross cut each other and one does not affect the formation of the other. The possible reaction fronts that separate jimthompsonite or chesterite from anthophyllite were not found in [001] HRTEM images of our samples. Instead, narrow jimthompsonite and chesterite lamellae that break termination rules were commonly found. These textural features can be better understood as a simultaneous growth of jimthompsonite, chesterite, and anthophyllite and not as a retrograde reaction product of anthophyllite.
Operator sequences of the aerobactin operon of plasmid ColV-K30 binding the ferric uptake regulation (fur) repressor

The promoter region of the pColV-K30-encoded operon specifying biosynthesis and transport of the siderophore aerobactin was subjected to deletion analysis to determine the smallest DNA sequence affording iron regulation of a iucA'-'lacZ gene fusion. A 78-base-pair (bp) region containing the main (P1) promoter retained the character of inducibility under iron starvation. A 250-bp fragment carrying this sequence was examined for protection against DNase I by the Fur protein, the product of a gene (fur) required for negative control of several iron-regulated functions. The DNase I footprints, in the presence of various divalent heavy-metal ions added as corepressors, revealed two contiguous binding sites with different lengths and affinities for Fur. Increased concentrations of the protein appeared to elicit formation of repressor oligomers which bind to the upstream and downstream regions of the P1 promoter in a metal-dependent fashion, but with a presently undefined stoichiometry. The primary site for Fur binding spans 31 bp and contains two overlapping symmetry dyads which share the sequence 5'-TCATT-3'. It also contains extensive homology with a 19-bp consensus sequence for iron-regulated genes as deduced from comparison with the fhuA and fepA putative promoter sequences.
Large-scale force budget of an outlet glacier: Jutulstraumen, Dronning Maud Land, East Antarctica

Abstract A large-scale force budget was applied using a combination of remote-sensing and field data from Jutulstraumen, Dronning Maud Land, Antarctica. In the grounded area, more than 95 % of ice flow is balanced by basal friction. In a partly floating section near the grounding-line area, on average lateral drag provides 38% of resistance to flow. Measurement uncertainties were propagated through the calculation of forces. The accuracies of strain rates derived from satellite data (Landsat thematic mapper) were found adequate to calculate meaningful force-balance terms. For the floating section, where lateral forces contribute to controlling flow, the main contribution to errors in the force budget is uncertainty in the rate factor for the flow law of ice. For grounded sections, the uncertainty in ice thickness, as measured by ground-penetrating radar, contributes more or less equally to errors in the force budget as does that in the rate factor.
Forest biomass estimation from the fusion of C-band SAR and optical data using wavelet transform

Forest biomass estimation is essential for greenhouse gas inventories, terrestrial carbon accounting and climate change modeling studies. Although a lot of efforts have been made in estimating biomass using both field-based and remote sensing techniques, no universal and transferable technique has been developed so far to quantify biomass carbon sources and sinks due to the complexity of the environmental, topographic and biophysical characteristics of forest ecosystems. This study investigated the potential of SAR (RADARSAT-2 dual polarizations) and optical (AVNIR-2) image fusion for biomass estimation using wavelet transform. Six different types of wavelets (haar, daubechies, symlet, coiflet, biorthogonal and discrete meyer) were tested with different rules and three decomposition levels for four different image combinations of SAR and optical data. The highest accuracy (r) of 0.84 was obtained from the fusion of NIR and HV polarization data, compared to 0.70 (r) from the NIR band alone. The results indicated a substantial improvement of biomass estimation from the fused images, and this accuracy is very promising, especially when using only one fused image in the high biomass situation of the study area, and gives a clear message to the research community that biomass estimation can be improved using the fusion of SAR and optical data due to their complementary information. Furthermore this fusion process can significantly reduce the saturation problem of optical and SAR data for biomass estimation.
Simple Sparsification Improves Sparse Denoising Autoencoders in Denoising Highly Noisy Images

Recently Burger et al. (2012) and Xie et al. (2012) proposed to use a denoising autoencoder (DAE) for denoising noisy images. They showed that a plain, deep DAE can denoise noisy images as well as the conventional methods such as BM3D and KSVD. Both of them approached image denoising by denoising small, image patches of a larger image and combining them to form a clean image. In this setting, it is usual to use the encoder of the DAE to obtain the latent representation and subsequently apply the decoder to get the clean patch. We propose that a simple sparsification of the latent representation found by the encoder improves denoising performance, both when the DAE was trained with and without sparsity regularization. The experiments confirm that the proposed sparsification indeed helps both denoising a small image patch and denoising a larger image consisting of those patches. Furthermore, it is found out that the proposed method improves even classification performance when test samples are corrupted with noise.
Subsoil CO2 and CH4 and their advective transfer from faulted grassland to the atmosphere

Measurements of CO2 and CH4 in 3 m deep groundwater, soil-gas, and soil-atmosphere fluxes were completed in two grasslands in central Italy having the same soil conditions but different subsoil fault-linked secondary permeability. Unfaulted grassland displays gas-phase equilibrium between soil-air and groundwater, typical soil-gas diffusion profiles, and diffusive soil to atmosphere gas transfer; on the basis of oxygen depletion assessment, assuming a ratio of 1:1 between biogenic O2 consumption and CO2 production, the measured soil CO2 concentrations are consistent with a normal production in the soil by biologic activity. The faulted grassland, instead, has higher CO2 and CH4 concentrations (up to 6% and 10 ppmv in soil-air) and flux (1.2 mL m−2 s−1 and 1.3 μL m−2 s−1) resulting from a combination of soil biologic and endogenous components, with evidence of gas transfer from the saturated to the unsaturated zone, and advective gas transfer from soil to the atmosphere. The extra-soil source in the faulted zone, which is about 0.3–4 times the background soil biologic production, is likely related to migrating crustal gas. Whatever the C gas origin and depth may be (biogenic or abiogenic, shallow or deep), the present results demonstrate that the subsoil-derived component occurring in the soil in areas with active tectonics cannot be ignored a priori in the assessment of the C terrestrial sources. In particular, the assumption that dryland soils are sinks for methane, owing to methanotrophic consumption, may be not true in areas affected by active and gas-bearing faults. Accordingly, it would be very important to assess at global scale the actual role in the carbon dioxide and methane cycle of soils within the active tectonic bounds.
Systematics of Disakisperma (Poaceae, Chloridoideae, Chlorideae)

Abstract Disakisperma Steud. is a genus of four predominantly perennial C4 (NAD-ME) species in the Americas, Africa, and Asia. Its species previously were treated in Eleusine, Eragrostis, Coelachyrum, Cypholepis, Leptochloa, or Diplachne by nearly all authors.It includes the widespread North and South American amphitropical disjunct Disakisperma dubium (type of the genus), Disakisperma eleusine from southern Africa, Disakisperma obtusiflorum from central and northern Africa to southern Asia, and Disakisperma yemenicum, comb. nov. from eastern and southern Africa to Yemen. This paper provides a key to the species, geographic distributions, descriptions, including comments on the anatomy of leaves, stems, lemmatal micromorphology, a phylogram based on five molecular markers, and discussions of chromosome numbers. The species are rarely, if at all, known outside of their native ranges and are unlikely to become aggressively invasive. All species are considered Least Concern following IUCN guidelines. Lectotypes are designated for Diplachne dubia var. pringleana Kuntze, Disakisperma mexicana Steud. , Eragrostis yemenica Schweinf. , and Leptochloa appletonii Stapf.
Do Hostile Attribution Biases in Children and Parents Predict Relationally Aggressive Behavior?

ABSTRACT Relatively little is understood about the role of hostile attributions in children's use of relational aggression with peers, or about the impact of family processes on children's attributions about ambiguous provocations. This cross-sectional study investigated associations among hostile attributions made by children, mothers, and fathers, and children's use of relational aggression with peers. The sample included 91 children in Grades 3–5 (43 girls), and their mothers (n = 90) and teachers (n = 88). Fathers also participated for a subsample of children (n = 53). Results showed that relational aggression is associated with a hostile attribution bias in children and parents, although findings varied as a function of gender of parent and child, provocation type, and informant of aggression. Overall, mothers’ attributions were more closely related to daughters’ attributions and aggressive behavior than to sons’. Implications of these findings for social information processing models and family-focused prevention of relational aggression are discussed.
The G/G genotype of transforming growth factor beta 1 (TGF‐β1) single nucleotide (+915G/C) polymorphism coincident with other host and environmental factors is associated with irreversible bronchoconstriction in asthmatics

Irreversible airflow obstruction may develop in some cases of asthma even in absence of known risk factors such as smoking and environmental insults and despite implementing apparently appropriate therapy. This implies that genetic factors may significantly contribute to determining the severity in the course of the disease. The published reports on genetic predisposition to irreversible bronchoconstriction in asthma, however, are relatively scarce, and disregard its potential association with transforming growth factor (TGF)‐β1 gene polymorphism despite established role that TGF‐β1 plays in airway remodelling. We tested TGF‐β1 single‐nucleotide polymorphisms (SNPs) at position +869 of codon 10 (leucine or proline) and position +915 of codon 25 (arginine or proline) for association with irreversible bronchoconstriction in a case–control study involving 110 patients with asthma and 109 controls. Multivariate logistic regression analysis revealed that genotype G/G at codon 25 was significantly associated with irreversible bronchoconstriction in asthmatics (odds ratio = 4.44; 95% confidence interval: 1.00–19.61; P = 0.05), but only after adjustment for gender, disease duration and smoking index. The influence of SNPs at codon 10 on irreversible airway obstruction was not significant. Our results suggest that presence of SNP (+915G/G) at codon 25 in TGF‐β1 gene may predispose to the development of irreversible bronchoconstriction in asthmatic patients, but only when coincident with the male gender, habitual smoking and relevant duration of the disease.
Probabilistic Integrated Assessment of “ Dangerous ” Climate Change

1. M. A. El-Sayed, Acc. Chem. Res. 34, 257 (2001). 2. C. B. Murray, C. R. Kagan, M. G. Bawendi, Annu. Rev. Mater. Sci. 30, 545 (2000). 3. V. C. Sundar, H. J. Eisler, M. G. Bawendi, Adv. Mater. 14, 739 (2002). 4. M. A. Petruska, A. V. Malko, P. M. Voyles, V. I. Klimov, Adv. Mater. 15, 610 (2003). 5. C. T. Black, C. B. Murray, R. L. Sandstrom, S. H. Sun, Science 290, 1131 (2000). 6. M. Pileni, J. Phys. Chem. B 105, 3358 (2001). 7. A. A. Middleton, N. S. Winggreen, Phys. Rev. Lett. 71, 3198 (1993). 8. R. Parthasarathy, C. M. Lin, K. Elteto, T. F. Rosenbaum, H.M. Jaeger, Phys. Rev. Lett. 92, 076801 (2004). 9. M. Bruchez, M. Moronne, P. Gin, S. Weiss, A. P. Alivisatos, Science 281, 2013 (1998). 10. Details of the synthesis and characterizations are available on Science Online. 11. J. Beck et al., J. Am. Chem. Soc. 114, 10834 (1992). 12. C. B. Murray, C. R. Kagan, M. G. Bawendi, Science 270, 1335 (1995). 13. A. P. Alivisatos et al., Nature 382, 609 (1996). 14. C. A. Mirkin, R. L. Letsinger, R. C. Mucic, J. J. Storhoff, Nature 382, 607 (1996). 15. M. Brust, M. Walker, D. Bethell, D. J. Schiffrin, R. Whyman, J. Chem. Soc. Chem. Commun. 1994, 801 (1994). 16. Y. Lu et al., Nature 389, 364 (1997). 17. D. A. Doshi et al., Science 290, 107 (2000). 18. C. P. Collier, R. J. Saykally, J. J. Shiang, S. E. Henrichs, J. R. Heath, Science 277, 1978 (1997). 19. H. Grabert, M. H. Devoret, Single Charge Tunneling (Plenum, New York, 1992). 20. C. A. Neugebauer, M. B. Webb, J. Appl. Phys. 33, 74 (1961). 21. D. L. Peng, K. Sumiyama, S. Yamamuro, T. Hihara, T. J. Konno, Appl. Phys. Lett. 74, 76 (1999). 22. A. J. Rimberg, T. R. Ho, J. Clarke, Phys. Rev. Lett. 74, 4714 (1995). 23. Y. F. Lu et al., J. Am. Chem. Soc. 122, 5258 (2000). 24. C. A. Stafford, S. Das Sarma, Phys. Rev. Lett. 72, 3590 (1994). 25. G. Kirczenow, Phys. Rev. B Condens. Matter 46, 1439 (1992). 26. V. I. Klimov et al., Science 290, 314 (2000). 27. B. Dubertret et al., Science 298, 1759 (2002). 28. W. H. Press, B. P. Flannery, S. A. Teakolsky, W. T. Vetenling, Numerical Recipes (Cambridge Univ. Press, Cambridge, UK, 1986), chap. 14. 29. We thank V. Klimov and M. Petruska at Los Alamos National Laboratory for providing CdSe nanocrystals and useful discussions. T. Rieker, NSF (formerly University of New Mexico), performed early XRD experiments. This work was partially supported by the U.S. Department of Energy (DOE) Basic Energy Sciences Program, the Army Research Office, Sandia National Laboratory’s Laboratory Directed R&D program and Center for Integrated Nanotechnologies, and the Air Force Office of Scientific Research. TEM investigations were performed in the Department of Earth and Planetary Sciences at the University of New Mexico. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for DOE under contract DE-AC04-94ALB5000.