Miracle-dz/UniFAR-FTUs huggingface dataset:
Fast and automated identification of reactions with low barriers using meta-MD simulations

We test our meta-molecular dynamics (MD) based approach for finding low-barrier (<30 kcal/mol) reactions (SciPost Chem. 2021, 1, 003) on uni- and bimolecular reactions extracted from the barrier dataset developed by Grambow et al. (Scientific Data 2020, 7, 137). For unimolecular reactions the meta-MD simulations identify 25 of the 26 products found by Grambow et al., while the subsequent semiempirical screening eliminates an additional four reactions due to at an overestimation of the reaction energies or estimated barrier heights relative to DFT. In addition, our approach identifies an additional 36 reactions not found by Grambow et al., 10 of which are <30 kcal/mol. For bimolecular reactions the meta-MD simulations identify 19 of the 20 reactions found by Grambow et al., while the subsequent semiempirical screening eliminates an additional reaction. In addition, we find 34 new low-barrier reactions. For bimolecular reactions we found that it is necessary to ”encourage” the reactants to go to previously undiscovered products, by including products found by other MD simulations when computing the biasing potential as well as decreasing the size of the molecular cavity in which the MD occurs, until a reaction is observed. We also show that our methodology can find the correct products for two reactions that are more representative of those encountered in synthetic organic chemistry. The meta-MD hyperparameters used in this study thus appears to be generally applicable to finding low-barrier reactions.
Harmonic analysis of nondeterministic switching methods for DC-DC power converters

The authors present a rigorous theoretical harmonic analysis of random pulse width modulation (RPWM) method and random pulse position modulation (RPPM) method for dc-dc converters. The theoretical relationships of discrete harmonics, continuous noise and output voltage ripple of the RPWM and RPPM schemes are established and compared with those of a standard deterministic PWM scheme in a buck converter. Limitations in the randomly switched dc-dc converters are highlighted. The theoretical predictions indicate that the randomized schemes generally have an inherent problem in achieving low output voltage ripple due to the low-frequency continuous noise within the pass-band of the converter filter. For dc-dc power conversion, the RPPM method offers much better output voltage performance than the RPWM method.
Development of methods for analyzing the economic activities of legal service enterprises

The article reveals the features of the economic analysis of legal service enterprises. The key assets of enterprises of this type are formed by intangible assets — the competence of specialists in the field of law, their experience and reputation. For the accounting and analysis of these values, the concept of reputation-competence capital is formulated, which is considered as a set of assets of an enterprise that provides legal services, ensuring the quality of services and their competitiveness. The complexity of assessing such characteristics of service as reputation and competence leads to use of relative indicators formed by an expert and expressed in points. The analytical potential of these assessments is limited, but their formation is extremely important for management of enterprises that provide legal services, since it allows to select the optimal options for development of legal services considering the increase in intangible assets related to reputation and competence capital.
Marine soundscape and fish biophony of a Mediterranean marine protected area

Background Marine soundscape is the aggregation of sound sources known as geophony, biophony, and anthrophony. The soundscape analysis, in terms of collection and analysis of acoustic signals, has been proposed as a tool to evaluate the specific features of ecological assemblages and to estimate their acoustic variability over space and time. This study aimed to characterise the Capo Caccia-Isola Piana Marine Protected Area (Italy, Western Mediterranean Sea) soundscape over short temporal (few days) and spatial scales (few km) and to quantify the main anthropogenic and biological components, with a focus on fish biophonies. Methods Within the MPA, three sites were chosen each in a different protection zone (A for the integral protection, B as the partial protection, and C as the general protection). In each site, two underwater autonomous acoustic recorders were deployed in July 2020 at a depth of about 10 m on rocky bottoms. To characterise the contribution of both biophonies and anthrophonies, sea ambient noise (SAN) levels were measured as sound pressure level (SPL dB re: 1 μ Pa-rms) at eight 1/3 octave bands, centred from 125 Hz to 16 kHz, and biological and anthropogenic sounds were noted. Fish sounds were classified and counted following a catalogue of known fish sounds from the Mediterranean Sea based on the acoustic characteristic of sound types. A contemporary fish visual census had been carried out at the test sites. Results SPL were different by site, time (day vs. night), and hour. SPLs bands centred at 125, 250, and 500 Hz were significantly higher in the daytime, due to the high number of boats per minute whose noise dominated the soundscapes. The loudest man-made noise was found in the A zone, followed by the B and the C zone, confirming that MPA current regulations do not provide protection from acoustic pollution. The dominant biological components of the MPA soundscape were the impulsive sounds generated by some invertebrates, snapping shrimps and fish. The vast majority of fish sounds were recorded at the MPA site characterized by the highest sound richness, abundance, and Shannon-Wiener index, coherently with the results of a fish visual census. Moreover, the acoustic monitoring detected a sound associated with a cryptic species (Ophidion spp.) never reported in the study area before, further demonstrating the usefulness of passive acoustic monitoring as a complementary technique to species census. This study provides baseline data to detect future changes of the marine soundscapes and some suggestions to reduce the impact of noise on marine biodiversity.
Maximum Spectral Demands in the Near-Fault Region

The Next Generation Attenuation (NGA) relationships for shallow crustal earthquakes in the western United States predict a rotated geometric mean of horizontal spectral demand, termed GMRotI50, and not maximum spectral demand. Differences between strike-normal, strike-parallel, geometric-mean, and maximum spectral demands in the near-fault region are investigated using 147 pairs of records selected from the NGA strong motion database. The selected records are for earthquakes with moment magnitude greater than 6.5 and for closest site-to-fault distance less than 15 km. Ratios of maximum spectral demand to NGA-predicted GMRotI50 for each pair of ground motions are presented. The ratio shows a clear dependence on period and the Somerville directivity parameters. Maximum demands can substantially exceed NGA-predicted GMRotI50 demands in the near-fault region, which has significant implications for seismic design, seismic performance assessment, and the next-generation seismic design maps. Strike-normal spectral demands are a significantly unconservative surrogate for maximum spectral demands for closest distance greater than 3 to 5 km. Scale factors that transform NGA-predicted GMRotI50 to a maximum spectral demand in the near-fault region are proposed.
Owner's Role in Construction Safety

Despite dramatic improvements in recent decades, the construction industry continues to be one of the industries with the poorest safety records. Recent improvements are due, in part, to the concerted efforts of owners, contractors, subcontractors, and designers. While past safety studies have investigated the roles of contractors, subcontractors, and designers, the owner's impact on construction safety has not been previously investigated. This paper will present the results of a study on the owner's role in construction safety. Data were obtained by conducting interviews on large construction projects. The relationship between project safety performance and the owner's influence was examined, with particular focus on project characteristics, the selection of safe contractors, contractual safety requirements, and the owner's participation in safety management during project execution. By identifying practices of owners that are associated with good project safety performances, guidance is provided on how owners directly impact safety performance.
The Spatial Heterogeneity of the Black Scorpionfish, Scorpaena porcus (Scorpaenidae): Differences in Length, Dietary and Age Compositions

The present study assessed spatial variations in several biological characteristics of Scorpaena porcus Linnaeus, 1758 and estimated length structure, dietary composition and growth parameters for the species. Sampling was carried out in two areas, about 200 km apart, in the coastal Adriatic Sea, which is the northernmost region of the Mediterranean. A total of 388 specimens of S. porcus were caught, 233 from the Split area and 155 from the Pag Island area, and a higher proportion of individuals in the ≤15 cm length classes were found in the Split area. The results of the age, growth and diet analyses demonstrated that the black scorpionfish is a slow-growing and long-lived species that feeds on a wide variety of plant and animal taxa and shows a high selectivity for crustacean decapods. Detailed comparisons and multivariate analyses showed significant fine-scale spatial structuring of the investigated species, as observed length, dietary and age compositions were heterogeneous among the two areas. Fish from the Pag Island area ingested a greater diversity of the prey types, fed to a greater extent on fishes, reached the highest total length and showed a higher growth rate. Such intraspecific variations could reflect adaptations to different environmental conditions and support the geographical scale at which local black scorpionfish populations should be managed.
Mitochondrial STAT3 exacerbates LPS-induced sepsis by driving CPT1a-mediated fatty acid oxidation

Rationale: We found that a subset of signal transducer and activator of transcription 3 (STAT3) translocated into mitochondria in phagocytes, including macrophages isolated from individuals with sepsis. However, the role of mitochondrial STAT3 in macrophages remains unclear. Method: To investigate the function of mitochondrial STAT3 in vivo, we generated inducible mitochondrial STAT3 knock-in mice. A cytokine array analysis, a CBA analysis, flow cytometry, immunofluorescence staining and quantification and metabolic analyses in vivo were subsequently performed in an LPS-induced sepsis model. Single-cell RNA sequencing, a microarray analysis, metabolic assays, mass spectrometry and ChIP assays were utilized to gain insight into the mechanisms of mitochondrial STAT3 in metabolic reprogramming in LPS-induced sepsis. Results: We found that mitochondrial STAT3 induced NF-κB nuclear localization and exacerbated LPS-induced sepsis in parallel with a metabolic switch from mainly using glucose to an increased reliance on fatty acid oxidation (FAO). Moreover, mitochondrial STAT3 abrogated carnitine palmitoyl transferase 1a (CPT1a) ubiquitination and degradation in LPS-treated macrophages. Meanwhile, an interaction between CPT1a and ubiquitin-specific peptidase 50 (USP50) was observed. In contrast, knocking down USP50 decreased CPT1a expression and FAO mediated by mitochondrial STAT3. The ChIP assays revealed that NF-κB bound the USP50 promoter. Curcumin alleviated LPS-mediated sepsis by suppressing the activities of mitochondrial STAT3 and NF-κB. Conclusion: Our findings reveal that mitochondrial STAT3 could trigger FAO by inducing CPT1a stabilization mediated by USP50 in macrophages, at least partially.
State variable synthesis of single resistance controlled grounded capacitor oscillators using only two CFOAs

The authors have previously presented a state variable synthesis approach to derivation of current feedback op-amp (CFOA) based single-resistance-controlled oscillators (Senani and Gupta, 1997). An extension of the previous approach is presented to facilitate the derivation of a number of new SRCO circuits which require no more than two CFOAs.
Insertion loss in terms of four-port network parameters

Usually, power filters are characterised by their insertion loss (IL). By definition, the IL is applicable to two-port networks, but most filters have a higher number of ports. Single-phase power filters are four-port networks and measurements of their suppression characteristics require one measurement for the common-mode (CM) and another for the differential-mode (DM) IL. Normally, the measurement apparatus have unbalanced ports and CM measurements are relatively easy to perform. However, the DM measurements require balanced-unbalanced conversion at the input and output of the filter. Wideband transformers (baluns) are used for this conversion. Instead of measuring it directly, the CM or DM IL can be calculated from the four-port parameters of the filter. The equations for IL in terms of four-port network parameters are derived theoretically and verified experimentally. The adoption of four-port parameters in engineering practice would reduce the amount of measurement work and increase the reliability and repeatability of the results because the use of baluns or other changes in the equipment under test are not necessary.
Determination of Parameters in Compound Fill Sphere Model for Haptic Interaction

The compound Fill Sphere Model (cFSM), which is an extension of common Fill Sphere Model, is widely used in real-time haptic interaction with deformable body. Comparing with finite element based model, the simplicity and efficiency are advantages of cFSM. However, determining implicit parameters of cFSM is a difficult task since a vivid deformation should be attained during haptic interaction. In this paper, to improve the simulation precision, parameter matrices of the cFSM are identified through an analytical method for the first time to our best knowledge. After deriving parameter matrices by linearization, the stiffness matrix, damp matrix and mass matrix of the cFSM are obtained by minimizing errors between stiffness matrix of the Finite Element Model (FEM). In order to evaluate the performance of derived parameters, comparative experiment has been conducted between the cFSM and FEM. Additionally, based on the derived parameters, a real-time haptic interactive scenario is constructed to validate the performance of deformation simulation.
Application of moringa leaf extract improves growth and yield of Tomato (Solanum lycopersicum) and Indian Spinach (Basella alba)

Moringa (Moringa oleifera L.) leaf extract is a natural plant growth stimulant that is well-known for its ability to improve plant growth and development. A field study was conducted to evaluate the influence of MLE (Moringa Leaf Extract) on the growth, yield and nutritional improvement in two vegetable crops [Tomato (Solanum lycopersicum) and Indian Spinach (Basella alba)]. The extract was applied at two weeks interval with different frequencies. The crops were fertilized with chemical fertilizers and MLE application was done as per treatment @ 25 ml/plant. For each of the crops, this bio-stimulant had a significant boosting effect on growth, yield and nutrient uptake whereas the maximum frequency in the application i.e. T4 (foliar application of MLE at 2 weeks after transplanting and application at every 2 weeks thereafter) showed the highest influence. Indian Spinach responded proportionally more to foliar-applied MLE in terms of plant growth and nutrient uptake compared to tomato. The effect of MLE on the yield parameters was more pronounced in tomato that showed a 25% (averaged across all the growth parameters) increase over control, but Indian Spinach showed ~20% increase in yield parameters compared to control. Therefore, applying MLE to the foliage may assist in increasing the yield by improving plant growth across the different vegetable species (e.g., Tomato and Indian Spinach).
CIGS photovoltaics: reviewing an evolving paradigm

Copper indium selenide chalcopyrite-structure alloys with gallium (CIGS) are unique among the highest performing photovoltaic (PV) semiconductor technologies. They are structurally disordered, nonstoichiometric materials that have been engineered to achieve remarkably low bulk nonradiative recombination levels. Nevertheless, their performance can be further improved. This review adopts a fundamental thermodynamic perspective to comparatively assess the root causes of present limitations on CIGS PV performance. The topics of selectivity and passivation of contacts to CIGS and its multinary alloys are covered, highlighting pathways to maximizing the electrochemical potential between those contacts under illumination. An overview of absorber growth methods and resulting properties is also provided. We recommend that CIGS researchers consider strategies that have been successfully implemented in the more mature wafer-based GaAs and Si PV device technologies, based on the paradigm of an idealized PV device design using an isotropic absorber with minimal nonradiative recombination, maximal light trapping, and both electron-selective and hole-selective passivated contacts. We foresee that CIGS technology will reach the 25% efficiency level within the next few years through enhanced collection and reduced recombination. To significantly impact power-generation applications, cost-effective, manufacturable solutions are also essential.
Fast reconstruction of 3-D PET data with accurate statistical modeling

This paper presents the results of combining a 3-D PET whole-body acquisition followed by Fourier rebinning (FORE), with a fast 2-D iterative reconstruction method based on an accurate statistical model such as the penalized weighted least-squares (PWLS) functional. The combination of volume imaging with statistical reconstruction allows improvement of noise-bias trade offs when image quality is dominated by measurement statistics. The rebinning of the acquired data into a 2-D data set reduces the computation time of the reconstruction. For both PWLS and the ordered-subset EM (OSEM) reconstruction method, the usefulness of a realistic model for the expected measurement statistics is shown when the data is pre-corrected for attenuation and random and scattered coincidences, as required for the FORE rebinning algorithm. The results presented are based on simulations of whole-body scan that include the major statistical effects of PET data acquisition and correction procedures. As the PWLS algorithm requires the knowledge of the variance of the projection data, a simple and realistic model for the effect of FORE rebinning on variance has been developed.
Dynamic responses of elastic marine propellers in non-uniform flows

This paper focuses on the development of a three-dimensional panel method in time and frequency domains combined with the finite element method for analyzing the hydroelastic responses of rotating marine propellers in the wake of ships. A fully non-penetration boundary condition imposed on the deformed blade surface is conducted, in which the corrections of both the incoming flow velocities and the normal vectors imposed on the deformed and undeformed blade surface are taken into account. The added-mass and -damping matrices due to strongly coupled fluid-structure interaction are considered. Results of the present method are compared with experimental data available in the literature. It is observed that the fully non-penetration boundary condition applied on the deformed blade surface should be imposed to predict the unsteady performance of elastic propellers, which is due to the change of the added damping predicted by considering different non-penetration boundary conditions.
Reducing the history in reputation systems

Many reputation systems are characterized by high computational cost and high memory requirements, and such systems have to be able to deal with high population turnover. Consequently, the use of the complete historical information about the past behavior of nodes in the system when computing reputation values, is prohibitive. In this paper we propose the use of a subset of the complete history in the computation of reputations defining local and global criteria for the choice of this subset. Next, we evaluate our approach focusing on max-flow based reputation systems using both synthetic graphs and graphs derived from our Internetdeployed Bartercast reputation system. Our experimental analysis shows the effectiveness and limitations of our approach.
Laboratory Measurement of the Durability of Paving Asphalts

THE OBJECTIVE OF THIS STUDY WAS TO DEVELOP A PRACTICAL LABORATORY TEST TO MEASURE RELIABLY THE RELATIVE DURABILITY OF PAVING ASPHALTS. AN APPROPRIATE TEST MUST HARDEN A WIDE VARIETY OF ASPHALTS IN THE SAME ORDER AS DO FIELD EXPOSURES. THE STUDIES REPORTED DEMONSTRATE THAT CURRENT ASPHALT DURABILITY TESTS DO NOT PROPERLY RELATE TO FIELD HARDENING BECAUSE THEY EXAGGERATE UNREALISTICALLY THE VOLATILE LOSS TO OBTAIN SUFFICIENT OXIDATIVE HARDENING. A MICROFILM EXPOSURE CONDUCTED IN AN RTF BOTTLE EXPOSED TO THE OVEN ATMOSPHERE THROUGH A SHORT CAPILLARY IS SHOWN TO PREVENT EXCESSIVE VOLATILE LOSS WHILE PERMITTING SUFFICIENT OXIDATION TO TAKE PLACE. THE FUNCTIONALITY OF THIS NEW RMF-C TEST IS SUPPORTED BY THREE DIFFERENT CORRELATIONS: A GROUP OF RECENT CALIFORNIA HIGHWAY TEST PROJECTS, THE Z-W TEST PROJECT, AND A GROUP OF ASPHALT CONCRETE SPECIMENS AGED FOR 100 DAYS AT 140 F (60 C). THE DATA SUPPORT THE CONTENTION THAT THE EXPOSURE IS A VALID SIMULATION OF THE FIELD HARDENING EXPECTED TO OCCUR IN ASPHALT CONCRETE PAVEMENTS. /AUTHOR/
A high isolation enhancement mode GaAs PHEMT buffer amplifier

The design and implementation of a high isolation buffer amplifier is described. The IC uses a 2-gain stage topology with variable maximum output power up to 22 dBm, this being determined by the use of an external bias resistor. It has better than 40 dB of input-output port isolation and operates from 0.5 GHz to 6 GHz. The IC is fabricated on Agilent Technologies' proprietary enhancement-mode GaAs PHEMTs (pseudomorphic high-electron-mobility transistors) process. The enhancement-mode characteristic enables operation with a single supply voltage with high linearity and low noise. With a single 5 V supply, typical gain is 21dB with 40 mA quiescent current consumption. Total die size is 500 /spl mu/m /spl times/ 700 /spl mu/m. The IC is packaged in an 8-lead low-profile 2 mm /spl times/ 2 mm plastic package and features input and output matched ports to 50 ohms impedance. Input and output impedance matching can be further optimized for different frequency bands by the use of a single input inductor and a load inductor at the power supply. Typical uses of the part are for isolating VCO (voltage controlled oscillator) outputs and mixer local oscillator inputs as well as a buffer amplifier for driving passive mixers.
Compact and high selectivity tri-band BPF using nested DDGSRs

A compact and high selectivity tri-band bandpass filter (BPF) is proposed. The filter has a dual-plane structure, which consists of three nested dual-mode defected ground structure resonators (DDGSRs) on the bottom layer and a pair of fork-shaped microstrip feedlines on the top layer. Using the intrinsic characteristics of the nested DDGSRs, three passbands as well as five transmission zeros near the passband edges can be generated simultaneously. An experimental filter with three passbands centred at 1.59 GHz (GPS application), 1.82 GHz (DCS application) and 2.44 GHz (WLAN application) has been designed and fabricated. The validity of this design approach is verified by good agreement between the simulated and measured results.