Miracle-dz/UniFAR-FTUs huggingface dataset:
Molecular structure of (5,10,15,20-tetrabutyl-2,3,7,8,12,13,17,18- octaethylporphyrinato)nickel(II)—correlation of nonplanarity with frontier orbital shifts †

Highly substituted porphyrins exhibit significantly distorted, nonplanar conformations in the solid state. The crystallographically determined degree of nonplanarity correlates with a bathochromic shift of the absorption maxima in solution. In addition, nonplanar porphyrins with meso aryl groups show increasing in-plane rotation of the meso aryl groups, which potentially could account for the observed changes in spectroscopic and physicochemical properties of nonplanar porphyrins. A crystal structure analysis of the title compound NiTBuOEP reveals a highly nonplanar conformation with an average deviation from planarity for the 24 macrocycle atoms of 0.462 A and displacements of the meso carbon atoms from the 4N-plane of 1.044 A. The average Ni–N bond distance in the crystal (1.873(3) A) is in good agreement with the Ni–N bond distance in solution (1.87 A) that was determined by EXAFS. Compared to more planar reference compounds, NiTBuOEP exhibits significantly red-shifted absorption spectra in solution, correctly predicted by INDO/s calculations. As the shortness of the Ni–N bonds has been shown to be an excellent indicator for the degree of conformational distortion in porphyrins, this proves that the highly nonplanar conformation of sterically strained porphyrins is maintained in solution. Thus, the physical and chemical properties measured in solution do indeed reflect the stereochemistry of the single crystals. In addition, the use of only alkyl substituents in NiTBuOEP to cause nonplanarity obviously circumvents potential electronic effects due to aryl ring interactions.
Fumonisin Contamination of Commercial Corn-Based Human Foodstuffs

Corn-based human foodstuffs from retail outlets in five countries were analyzed for fumonisin B1 (FBI) and fumonisin B2 (FB2). The highest mean concentrations occurred in two Egyptian samples (2380 ng/g FBI and 595 ng/g FB2). Only one of four Peruvian samples contained 660 ng/g FBI and 68 ng/g FB2, while only one of two Canadian samples contained a detectable level of FBI. The 16 cornmeal (CM) and 10 corn grits (CG) products from the United States contained mean concentrations of 1048 ng/g FBI and 298 ng/g FB2 and 601 ng/g FBI and 375 ng/g FB2, respectively, while the mean concentrations in 52 CM and 18 CG samples from South Africa were 138 ng/g FBI and 83 ng/g FB2 and 125 ng/g FBI and 85 ng/g FB2, respectively. Only 1 of 10 cornflakes/lime-treated samplescontained a low level of FBI. Of several samples obtained from a high esophageal cancer (EC) risk area in the United States 7/7 contained FBI (105-1915 ng/g) and 6/7 FB2 (70-460 ng/g).
THE IMPORTANCE OF ECOTOURISM FOR THE DEVELOPMENT OF TOURISM DESTINATION – A CASE STUDY OF THE SPECIAL NATURE RESERVE “MEADOWS OF GREAT BUSTARD“, VOJVODINA

Tourism in protected natural areas (PNAs) has an important and very positive role in the tourism development of many countries. Whether the area of the Special Nature Reserve “Meadows of Great Bustard” (SNR) represents a significant potential for the development of tourism will be concluded in this paper by using two scientific methods. The obtained results from a conducted written questionnaire, as the first method, will be examined by a comparative analysis with related or the same results from the world practice research – the second method. This is the main task in this research. The obtained results can examine the main hypothesis that the SNR is a significant tourism potential for ecotourism both at the level of the Republic of Serbia and at the level of the countries in the region, such as Hungary, Romania, Bulgaria, Croatia, Bosnia and Herzegovina, as well as other European countries. The main objective of this paper is to test the main hypothesis and to obtain certain results if this protected area may have an impact on the development of sustainable tourism. By enhancing sustainable tourism and protecting the space of this reserve, by implementing the national tourism offer, higher socio-cultural, economic and ecological benefits can be achieved. The results of this research indicate that forms of tourism such as: ecotourism, science tourism, trips, bird and animal watching, can be a basic form of tourist visits. The most significant potential of the SNR is the highly endangered species of the Great Bustard (Otis tarda), which is the symbol of this protected area.
Birchite, a new mineral from Broken Hill, New South Wales, Australia: Description and structure refinement

Abstract The new mineral species birchite, idealized formula Cd2Cu2(PO4)2(SO4)·5H2O, occurs on specimens from the Block 14 Opencut, Broken Hill, New South Wales, Australia, as sprays and aggregates of crystals to 0.75 mm across on a host rock composed of quartz, garnet, galena, chalcopyrite, and fluorapatite. It is a late-stage supergene mineral formed as part of a suite of secondary phosphate minerals under low-temperature conditions. Associated secondary minerals are covellite, cerussite, anglesite, plumbogummite-hinsdalite, pyromorphite, libethenite, and sampleite. Individual crystals are bladed to prismatic and acicular in habit, with a maximum length of 0.3 mm and width of 0.05 mm. The crystals are elongated along [001] and sometimes also flattened on (100). The crystal forms are major {100} and {010}, and minor {101} and {001}. Birchite is orthorhombic, space group Pnma, with unit-cell parameters refined from powder X-ray diffraction data, a = 10.489(6), b = 20.901(7), c = 6.155(5) Å, V = 1349.6(3) Å3, and Z = 4. The eight strongest lines in the diffraction pattern are [d(Å)(I)(hkl)]: 10.451(100)(020); 5.146(28)(111); 4.223(38)(131); 3.484(39)(060); 2.902(70)(260); 2.719(33)(132); 2.652(32)(042); 1.919(80)(432). Birchite is translucent (masses) to transparent (crystals); pale blue with a vitreous luster. Optically, birchite is biaxial positive, with nα = 1.624(4), nβ = 1.636(5), nγ = 1.669(4), and 2Vcalc = +63°. The optical orientation is X = b, Y = a, Z = c; the optical axis plane lies within the {100} plane. Birchite shows very faint pleochroism, X = pale bluish, Z = pale greenish, absorption Z ≥ X. Birchite is brittle, has a conchoidal fracture and is nonfluorescent. Hardness (Mohs) is 3.5-4; the measured density is 3.61(4) g/cm3, and the calculated density is 3.647 g/cm3 (from the empirical formula). Average electron microprobe analysis (wt%): CdO 36.79, CuO 21.22, CaO 0.17, MnO 0.17, ZnO 1.07, P2O5 20.21, SO3 9.70, H2O (from crystal-structure analysis) 12.37, total 101.70. The empirical formula, calculated on the basis of 17 O atoms and with H2O calculated to give 5H2O is (Cu1.94,Zn0.10)Σ2. 04(Cd2.09,Ca0.02,Mn0.02)Σ2. 13P2.07S0. 88O12·5H2O. The crystal structure has been refined to an R index of 4.3% for 846 observed reflections measured with MoKα X-radiation. Alternating [CdO4(H2O)2] octahedra and [CuO3(H2O)2] square-pyramids share edges to form chains that extend along the a axis, which are linked by (PO4) tetrahedra to form [CdCu(PO4)(H2O)2O] sheets in the (010) plane. Two such sheets are linked via (PO4) tetrahedra vertices to form a layer in the (010) plane. Two layers, which are related by mirror symmetry, are linked via (SO4) tetrahedra vertices to form a heteropolyhedral framework structure. Interstitial channels within the framework extend along both the a and c axes and are occupied by a H2O group. The mineral is named for William D. Birch, Senior Curator of Geosciences at Museum Victoria, Australia.
Study of solvation dynamics in the interior of staphylococcal nuclease (SNase) using picosecond-resolved emission spectra of tryptophan

We report here our study on ultrafast spectral dynamics in the interior of SNase using picosecond-resolved emission spectra of tryptophan through site-directed mutagenesis. By probing the solvation dynamics in the nucleotide binding pocket and the Ca2+ binding pocket as well as in the interior of hydrophobic core, two robust relaxation time scales on a few picoseconds and on tens of picoseconds have been observed. Both two time scales are strongly correlated with local structural and chemical properties of protein. These distinct differences in solvation dynamics reflect the intimate relationship between the dynamic structures and the functions of enzyme.
Specific features of the kinetics of fractional-diffusion assisted geminate reactions

Specific features of the kinetics of geminate reactions assisted by dispersive (subdiffusive) relative motion of reacting particles are analysed in detail. The analysis is made for different long-range dependences of the reactivity k(r) on the interparticle distance r: square box, exponential, and inverse power type. The kinetics is obtained by analytical solution of the non-Markovian master equation and by direct numerical simulation of the process. The reaction kinetics is shown to be anomalous, namely, significantly different from that predicted for processes assisted by normal diffusion. The difference manifests itself both in static and time dependent characteristics of the kinetics depending on the form of k(r) and on the anomaly parameter α<1 (which determines the time dependence of the mean square displacement ). The anomalous kinetic peculiarities are most clearly demonstrated with the initial distance (r0) dependence of reaction probability φr(r0). For localized k(r) (square box and exponential) it is similar to that known for normal diffusion φr(r0)∼1/r0. For k(r)∼1/rm, however, the behaviour of φr(r0) depends on n = αm: at n>3 the function φr(r0) is similar to that for localized k(r), but at 3>n>2 we found φr(r0)∼1/r0n−2. A similar change-over is also observed for the long time part ns(t) of the kinetics N(t) (the number of surviving pairs). For localized k(r) it is universal: ns(t)∼1/tα/2. For k(r)∼1/rm and 3>n>2, the decay of ns(t) proves to be more dispersive: ns(t)∼1/tα(1−2/n). Possible applications of the present results are discussed.
Suivi des marques et enrichissement du parcours cross-canal du client sur Facebook : une recherche exploratoire

Cet article montre que suivre une marque sur Facebook de facon continue parfois pluri-quotidienne via le fil d’actualites peut concerner toutes les marques. Le suivi influence le processus d’achat selon un effet de source. Si l’information emane de la marque, le processus d’achat est accelere. Si l’information emane des internautes, le processus d’achat peut etre accelere, stoppe ou ralenti car cette information concerne un usage situe, information que la marque ne donne pas. De plus, ce suivi augmente la valeur experientielle du parcours cross-canal. Il y a co-creation en mobilisant et entrelacant a la fois les ressources mises a disposition par les distributeurs multi canal et celles mises a disposition par les autres consommateurs. La communication devient horizontale et participative avec un role de l’expert plus limite : le site de la marque n’intervient plus que pour l’achat
Secondary ion emission induced by fission fragment impact in CONH3 and CONH3H2O ices: modification in the CONH3 ice structure

CO-NH 3 and CO-NH 3 -H 2 O ices at 25-130 K were bombarded by 252 Cf fission fragments (∼65 MeV at the target surface) and the emitted secondary ions were analyzed by time-of-flight mass spectrometry (TOF-SIMS). It is observed that the mass spectra obtained from both ices have similar patterns. The production of hybrid ions (formed from CO and NH 3 molecules) emitted from CO-NH 3 ice has already been reported by R. Martinez et al., Int. J. Mass. Spectrom. 262 (2006) 195; here, the secondary ion emission and the modifications of the CO-NH 3 ice structure during the temperature increase of the ice are addressed. These studies are expected to throw light on the sputtering from planetary and interstellar ices and the possible formation of new organic molecules in CO-NH 3 -H 2 O ice by megaelectronvolt ion bombardment. The presence of water in the CO-NH 3 ice mixture generates molecular ion series such as (NH 3 ) p-q (H 2 O) q CO + and replaces the cluster series (NH 3 ) n NH 4 + emission by the hybrid series (NH 3 ) I-i (H 2 O) im1,2.I H + . The distribution of NH 3 and H 2 O molecules within the cluster groups indicates that ammonia and water mix homogenously in the icy condensate at T = 25 K. The desorption yield distribution of the cluster series (NH 3 ) n NH 4 + is described by the sum of two exponential functions: one, slow-decreasing, attributed to the fragmentation of the solid target into clusters; and another, fast-decreasing, due to a local sublimation followed by recombination of ammonia molecules. The analysis of the time-temperature dependence of these two yield components gives information on the formation process of molecular ions, the transient composition of the ice target and structural changes of the ice. Data suggest that the amorphous and porous structure of the NH 3 ice, formed by the condensation of the CO-NH 3 gas at T = 25 K, survives CO sublimation until the occurrence of a phase transition around 80 K, which produces a more fragile ice structure.
Polarization second harmonic generation (PSHG) imaging of neurons: estimating the effective orientation of the SHG source in axons

We use high resolution polarization second harmonic generation (PSHG) imaging microscopy in cultured neurons, and we provide estimation on the effective orientation of the SHG source in neuronal processes in vitro. We performed pixel by pixel analysis and we found a picked distribution of angles with maximum frequency at θe = 34.54°, with Δθe=11.44°. This angle value is very close to the inclination of the tubulin heterodimmer with respect to the long axis of the microtubule.
Systematic Approach to the Design of Operation and Control Policies in Activated Sludge Systems

This article describes the systematic design of a control structure for a biological wastewater treatment process as given by the test-bed Benchmark Simulation Model No. 1 (BSM1) and Activated Sludge Model No. 1 (ASM1). The objective of this work was to formalize and implement a systematic and yet simple procedure for the selection of control structures in wastewater treatment plants (WWTPs) and to show that the application of the proposed methodology agrees with the “empirical”’ findings regarding the operation of this process. The motivation underlying this endeavor was to search for a control configuration that leads to optimal economic operation while promptly rejecting disturbances at lower layers in the control hierarchy, thus avoiding violation of the more important regulatory constraints on effluent discharge. We started by optimizing a steady-state nonlinear model of the process for various important disturbances. The results confirmed that it is economically optimal to control the oxygen concent.
Filling carbon nanotubes with small palladium metal crystallites: the effect of surface acid groups

The filling of carbon nanotubes with palladium metal crystallites is described and it is shown that when the carbon nanotube samples are opened using nitric acid, surface acid groups (CO2H and OH) are present on both the nanotubes and nanoparticles and these interact strongly with palladium ions: ultrasound pre-treatment of the carbon nanotube samples prior to the oxidation with nitric acid increases the number of these groups.
SELF ORGANIOZING FUZZY CONTROLLER FOR A NONLINEAR TIME VARYING SYSTEM

This paper proposes a self organizing fuzzy controller as an enhancement level of the fuzzy controller. The adjustment mechanism provides explicit adaptation to tune and update the position of the output membership functions of the fuzzy controller. Simulation results show that this controller is capable of controlling a non-linear time varying system so that the performance of the system improves so as to reach the desired state in a less number of samples.
Shear behavior of squalane and tetracosane under extreme confinement. I. Model, simulation method, and interfacial slip

In this three part study, nonequilibrium molecular dynamics simulation of the rheology of confined films is used to explore the microscopic properties and response of model lubricants under shear. The rheological behavior of two alkanes that differ in molecular structural complexity is examined: tetracosane (C24H50), which is a linear alkane, and squalane (C30H62), which has six symmetrically placed methyl branches along a 24 carbon backbone. The model lubricants are confined between model walls that have short chains tethered to them, thus screening the wall details. Shear flow is generated by moving the walls at constant velocity, and various properties are calculated after attainment of steady state. Heat generated by viscous dissipation is removed by thermostatting the first two atoms of the tethered molecules at 300 K, which allows a temperature profile to develop across the width of the lubricant layer. This paper details the molecular model and simulation method, and examines interfacial slip at th.
Selected Ion Fragmentation with a Tandem Quadrupole Mass Spectrometer.

Abstract : A tandem quadrupole mass spectrometer is used to create ion species from a sample, separate one individual ion species, fragment it, and obtain the mass spectrum of the fragments. Practicability of the Selected Ion Fragmentation Tandem Quadrupole Mass Spectrometer (SIFT QMS) is experimentally demonstrated. Normally large ion losses due to scattering in the collision-induced dissociation (CID) process are eliminated by performing CID in a 'RF-only' quadrupole. CID spectra with unit mass resolution are produced by the quadrupole mass filters. The CID spectrum of each component of a cyclohexane mixture containing three minor components is presented. Potential applications of SIFT QMS in mixture analysis and structure elucidation are discussed. (Author)
Effect of salt stress on polyamine metabolism in bean cell culture

Abstract The adaptive capacity of bean (Phaseolus vulgaris L.) calluses (cultivare IAC‐carioca, JALO EEP‐558, BAT‐93 and IAPAR‐14) to salt stress (0‐ 80 mM) was verified to determine the existence of biochemical markers such as organic and inorganic compounds, and metabolism of polyamines. The results obtained demonstrate that salt (NaCl) interfered with all the parameters analyzed and its intensity ranged due to the salt concentration and the cultivars used.
Understanding and combating the threat posed by Lolium multiflorum as a weed of arable crops. PhD Thesis

Lolium multiflorum (Italian rye-grass) is an increasing problem as a weed of arable crops in the UK and many other countries. However, there exists only limited knowledge on many basic aspects of this weed‟s agro-ecology and how it interacts with cultural and chemical control methods. Therefore, the aim of this project was to characterise better both the agroecology and the basis of resistance to ACCase inhibitors in this species. Resistance in L. multiflorum to at least one ACCase-inhibiting herbicide was found to be widespread in England and was detected on 70% of the 50 farms surveyed. At least one ACCase mutation (Asp-2078-Gly (in 24.5% of 384 resistant plants assayed), Ile-1781-Leu (13.3%), Ile-2041-Asn (2.1%), Cys-2088-Arg (1.8%), Trp-2027-Cys (1.0%) and Trp-1999-Cys (0.3%)) was found in 40% of the resistant plants analysed. However, at present, the most common mechanism of resistance to ACCase-inhibiting herbicides in UK L. multiflorum populations appears to be non-target site resistance, most likely enhanced metabolism. Field studies showed that the majority (94%) of L. multiflorum plants in winter wheat fields emerged between October and December, with only 6% emerging in spring. Autumn emerging plants were much more competitive and produced on average 23 times as many seeds per plant as spring emerging cohorts. The success of L. multiflorum as a weed of winter cereals is due to its ability to produce high numbers of heads per plant (mean = 20) and seeds per head (mean = 295), even at low weed densities. L. multiflorum also had a highly detrimental effect on wheat yield with losses of up to 89%. L. multiflorum seed dormancy is short and determined by both genetics and weather conditions during seed maturation. By delaying the sowing date based on predictions of dormancy status and using resistance testing to help design an effective chemical control strategy in autumn, L. multiflorum infestations could be significantly reduced.
Adsorption of 4,4’ ‐ iso propylidene diphenol and diphenylolpropane 4,4’ dioxyaceticacid from aqueous solution on kaolinite

Abstract The adsorption of 4,4 ‐ iso propylidene diphenol (Bis‐phenol A) and diphenylolpropane 4,4 dioxyaceticacid (Bis acid A2 ) on kaolinite type clay have been studied as the function of their solution concentration and temperature. The adsorption rates at low concentrations of Bis ‐ phenol A was found to fit the first‐order equation with two kinetic steps. In all cases, the first step of adsorption was more rapid than the second one. The results indicated that the adsorption rate is controlled by either a film diffusion or a intra‐particle diffusion. It can be concluded that the adsorption reaction begins with the film diffusion. Since the film‐diffusion rate is much higher than the rate of intra‐particle diffusion, the reaction is governed by intra‐particle diffusion in the second step. In the case of Bis acid A2 only one kinetic step was observed corresponding to the film diffusion mechanism. Using the Arrhenius equation, the activation energies for both systems were evaluated. The corresponding val.
A Comparative Study of Energy Efficient Medium Access Control Protocols in Wireless Sensor Networks

Wireless sensor “motes”—small embedded systems equipped with radios for wireless communication—are almost always expected to operate unattended for long periods of time, relying upon batteries as a power source. As the vast majority of energy consumed by motes can be attributed to radio usage, the development of medium access control (MAC) protocols which seek to minimize energy consumption is an important area of wireless sensor network research. Recent MAC protocols reduce energy usage by placing the radio in a lowpower sleep state when not sending or receiving transmissions. This project investigates energy usage in three such protocols—AS-MAC, SCP-MAC, and Crankshaft–on physical sensor hardware. It additionally presents BAS-MAC, an energy-efficient protocol of our own design. We evaluate our implementation of these four protocols on TelosB motes over multiple sensor network topologies. Our evaluations show that in single-hop networks with large send intervals and staggered sending, AS-MAC is best in the local gossip and convergecast scenarios, while SCP-MAC is best overall in the broadcast scenario. We conjecture that Crankshaft would perform best in extremely dense hybrid (unicast and broadcast) network topologies, especially those which broadcast frequently. Finally, BAS-MAC would be optimal in networks which utilize hybrid traffic with infrequent broadcasts, and where broadcasting is performed by motes that do not have an unlimited power source.