Miracle-dz/UniFAR-FTUs huggingface dataset:
Twist Angles and Rotational Energy Barriers of Biphenyl and Substituted Biphenyls

Using B3LYP/6-311+G* and other methods, twist angles and torsional energies were obtained for biphenyl (BP), 2-halogen BPs, 2,2‘-dihalogen BPs, and 3,3‘-dihalogen BPs, the halogens ranging from F to I. The results were compared with available gas phase and X-ray data. 2,2‘-difluoro BP has a rotational double minimum, at 57.9 and 128.9°, whereas the other 2,2‘-dihalogen BPs have a single minimum at dihedral angles ranging from 84.9 to 94.8°. All 3,3‘-dihalogen BPs have a double minimum at about 45 and 135°. Optimized twist angles and energy barriers were also calculated for 2,2‘-dimethyl BP and for perfluoro as well as perchloro BP. Most structures are accounted for by steric effects. For 2,2‘-dihalogen BPs, however, attractive forces also appear to play a role, as evidenced by the dihedral angle of 2,2‘-dichloro BP lying well below 90°.
Establishing the Dependence of [HO2]/[OH] on Temperature, Halogen Loading, O3, and NO(x) Based on in Situ Measurements from the NASA ER-2

In situ observations of OH and HO_2 from the Airborne Southern Hemisphere Ozone Experiment/Measurements for Assessing the Effects of Stratospheric Aircraft (ASHOE/MAESA), Stratospheric TRacers of Atmospheric Transport (STRAT), and Polar Ozone Loss in the Arctic Region in Summer (POLARIS) NASA ER-2 field campaigns are used to examine the partitioning of HO_x in the lower stratosphere (tropopause to ~21 km) and upper troposphere (~10 km to tropopause). These measurements span a latitude range from 70°S to 90°N and a variety of atmospheric conditions as a result of seasonal changes and altitude. The response of the observed [HO_2]/[OH] to changes in temperature, [O_3], [CO], [NO], [ClO], and [BrO] is investigated. The measured ratio is accurately described (~±10%) by a steady-state model constrained by the measured mixing ratios of O_3, CO, NO, ClO, and BrO, where the model is valid for conditions of HO_x cycling much faster than HO_x production and loss. The concentration of HO_2 depends on [OH], which, to first order, has been observed to be a simple function of the solar zenith angle in the lower stratosphere. ^1 The partitioning between OH and HO_2 is controlled by the local chemistry between the HO_x radicals and O_3, CO, NO, ClO, and BrO. The response of [HO_x] to changes in [NO_x] and [O_3] is demonstrated. Further observations are necessary to illustrate the response of HOx to changes in halogen concentrations. A quantitative understanding of [HO_2]/[OH] is important, since many of the reactions that control this ratio are directly involved in catalytic removal of O_3 in the lower stratosphere and production of O_3 in the upper troposphere.
Temperature Dependence of Electroless Ni-P Deposition on Polyester Fabric

The effects of plating temperature on the plating rate, P content, surface morphology, and electrical resistance of the electroless Ni–P deposits were studied. The results showed that the deposition rate of the Ni–P deposit and P content of the Ni–P layer increased with the rise of temperature of the plating bath. Scanning electron microscopy of the Ni–P deposits showed a nodule structure. The Ni–P plating layers had an amorphous structure and surface resistance of the layer decreased with the rise of temperature. In addition, the electromagnetic interference shielding effectiveness (EMI SE) of electroless Ni–P plated polyester fabric was also investigated. The result indicated that EMI SE of Ni–P plated polyester fabric was close to 45–50 dB when the surface resistance was 0.63 Ω/□.
Experimental observations of the transition to detonation in an explosive gas

The experimental study of transition to detonation has been enhanced recently by two novel techniques. One exploits simply the fact that a self-sustained detonation front, unlike any other wave associated with the transition process, is capable of leaving imprints on the wall along which it travels. The other is based on the adaptation of an amplitude modulated, giant pulse, laser system as a light source for stroboscopic schlieren photography. The insight gained by the utilization of these techniques into the wave processes accompanying the onset of detonation is unparalleled in the long history of the study of these phenomena. The results demonstrate that the transition can take place in various modes depending on the wave interaction processes which occur ahead of the accelerating flame.
Giant recombination centers in Al0.10Ga0.90As grown by metalorganic chemical vapor deposition

The hole lifetime in n‐type Al0.10Ga0. 90As is controlled by recombination centers with capture cross sections of about 10−12 cm2. Correlated time‐resolved photoluminescence and deep level transient spectroscopy measurements link these centers to well‐known impurity oxygen complexes. Film growth at temperatures above about 720 °C eliminate these oxygen complexes from the epitaxial layer resulting in greatly improved electronic properties.
Effect of biostimulants and biofertilizers on growth and flowering of Chrysanthemum cv. Ratlam selection

The present experiment entitled “Effect of biostimulants and biofertilizers on growth and flowering of Chrysanthemum cv. Ratlam Selection” was carried out at Jamuvadi Farm, Department of Horticulture, College of Agriculture, Junagadh Agricultural University, Junagadh, during October 2017 to February 2019. The experiment was laid out in Randomized Block Design with Factorial concept (FRBD) consisting two factors with three replications. The treatment comprised with five biostimulants and three treatments of biofertilizers. The results indicated that the foliar application of humic acid @ 0.2% at 60, 90 & 120 DAT with soil drenching of Azotobacter @ 3 l/ha + PSB @ 3 l/ha + KSB @ 3 l/ha after transplanting in addition to recommended dose of fertilizers (120:60:60 kg/ha NPK) produced better growth characters viz., the plant height, plant spread (E-W and N-S), number of shoots per plant, fresh weight of plant, dry weight of plant as well as flowering characters viz., initiation of flowering, days to 50% flowering, flowering duration (days), flower stalk length and flower stalk thickness.in Chrysanthemum cv. Ratlam Selection.
Interaction of Methane with a [Li]0 Center on MgO(100): HF, Post-HF, and DFT Cluster Model Studies

We investigate the interaction between methane and a [Li]0 center on MgO(100) using ab initio cluster methodology. We focus on the catalytic activation of the C−H bond, an essential reaction step in the oxidative coupling of methane (OCM). In the first part of the study we use a simple embedded cluster model that allows us to compare different levels of theory and to study the influence of electron correlation on the calculated energy profile for the H abstraction reaction. Hartree−Fock (HF) calculations are compared to results obtained from post-HF (Moller−Plesset perturbation theory) and gradient-corrected density functional theory (DFT) computational schemes. We show that the use of the density functional exchange potential without self-interaction corrections leads to an inadequate potential energy surface for the hydrogen abstraction reaction at the [Li]0 center. The second part of the study is devoted to substrate relaxation effects, employing a much larger cluster model. The geometry of the lattice.
Effects of Buffering and Urea on the Quantity and Quality of Biogas From Banana Leaves as Alternative Renewable Energy Resource.

Buffer solutions of different molar concentrations (O.1.M, 0.2M, 0.3M, .4M and 0.5M) were prepared using buffer salts (Na 2 HPO 4 and NaH 2 PO 4. H 2 O). The pKa of the buffer salts was determined from the ionization constant, Ka (7 x 10 -8 ) of the phosphoric ions (HPO 4 2- and H 2 PO 4 - ) of the buffer salts using the relation, pKa = - log Ka. The pKa of the buffer salts obtained was further used in Headerson-Hasselbaltch’s equation, pH = pKa + log [base]/[acid], where the volumes (125cm 3 each) of the prepared buffer solution of required pH (6.8, 7.0, 7.2, 7.4 and 7.6) were prepared. Slurries were prepared using 20g banana leaves in 125cm 3 of the prepared buffer solutions. For the investigation of the effect of buffering on biogas yield and its composition, 0.1M, 0.2M, 0.3M, 0.4M and 0.5M buffer solutions (pH 7.0 each) were used in making the slurry; for the investigation of the effect of pH of buffer solution on the quantity and composition of biogas, buffer solutions of pH (6.8, 7.0, 7.2, 7.4 and 7.6) were separately used in making the slurry; for the investigation of the effect of addition of urea (as nutritive additive), 0.1g, 0.15g, 0.20g, 0.25g and 0.30g of urea, were respectively added into the five (5) replica slurries prepared from 20g banana leaves and 125cm 3 distilled water, which were labeled A,B,C, D and E and; for the investigation of the combined effect of buffering and addition of urea, 0.1g, 0.15g, 0.20g , 0.25g and 0.30g of urea (as additive), were respectively added into another five (5) replica slurries prepared from 20g banana leaves and 125cm 3 of 0.2M buffer solutions of pH 7.4, which were also labeled A,B,C,D and E. Compositional analysis of the biogas produced was also carried out by passing the gas collected (biogas) through concentrated NaOH solution (10M) and a solution of (CH 3 COO) 2 Pb in a 3 molar CH 3 COOH, where CO 2 and H 2 S were, respectively absorbed from the biogas. The work revealed that, the use of buffer solution at certain molar concentrations (0.1M – 0.3M) and pH (7.0 – 7.4); the use of urea (0.1g/125cm 3 – 0.25g/125cm 3 ) equivalent to 0.8g/dm 3 – 2.0g/dm 3 and; the use of the combination of buffer solution and urea, each enhanced biogas yield. The compositional analysis carried out, revealed that the biogas (secondary biofuel) produced was of good fuel value (60 – 68.78% CH 4 ) and low environmental hazards (CO 2 below 40% and H 2 S below 0.5%). Keywords : Biogas; buffer solution; urea; molar concentration; ionization constant (pKa) of phosphoric ions; pH of slurry.
Viscosity and conductance studies in ethylene carbonate at 40°C

Viscometric measurements of numerous electrolytes in ethylene carbonate (EC) at 40°C are reported. B-coefficients, obtained by the Jones–Dole equation, are compared with those relative to other dipolar aprotic solvents. Conductometric measurements in EC for some salts are also reported, so that these, together with the viscometric data, permit a more complete analysis of ion–solvent interaction.
Green Synthesis of Gold Nanoparticles

Nanotechnology has emerged as the interdisciplinary science conjugating the basic concept of engineering with the application of biology, chemistry, physics and medical science1. Research in the field of synthesis of nanoparticles has been growing dramatically over the last few decades due to their unusual and highly interesting properties with wide potential applications like antifungal activity, antibacterial effect, skin cancer therapy etc.2,3. Nanomaterials have potential applications in electronics and photonics, catalysis, information storage, chemical sensing and imaging, environmental remediation, drug delivery and biological labelling4-6. In par ticular, gold ORIENTAL JOURNAL OF CHEMISTRY
THE CHEMISTRY OF INTERSTELLAR OH+, H2O+, AND H3O+: INFERRING THE COSMIC-RAY IONIZATION RATES FROM OBSERVATIONS OF MOLECULAR IONS

We model the production of OH+, H2O+, and H3O+ in interstellar clouds, using a steady-state photodissociation region code that treats the freezeout of gas species, grain surface chemistry, and desorption of ices from grains. The code includes polycyclic aromatic hydrocarbons (PAHs), which have important effects on the chemistry. All three ions generally have two peaks in abundance as a function of depth into the cloud, one at AV ≲ 1 and one at AV ∼ 3–8, the exact values depending on the ratio of incident ultraviolet flux to gas density. For relatively low values of the incident far-ultraviolet flux on the cloud (χ ≲ 1000; χ = 1 = local interstellar value), the columns of OH+ and H2O+ scale roughly as the cosmic-ray primary ionization rate ζcrp divided by the hydrogen nucleus density n. The H3O+ column is dominated by the second peak, and we show that if PAHs are present, N(H3O+) ∼4 × 1013 cm−2 independent of ζcrp or n. If there are no PAHs or very small grains at the second peak, N(H3O+) can attain such columns only if low-ionization potential metals are heavily depleted. We also model diffuse and translucent clouds in the interstellar medium, and show how observations of N(OH+)/N(H) and N(OH+)/N(H2O+) can be used to estimate ζcrp/n, χ/n and AV in them. We compare our models to Herschel observations of these two ions, and estimate ζcrp ∼4–6 × 10−16(n/100 cm−3) s−1 and χ/n = 0.03 cm3 for diffuse foreground clouds toward W49N.
Trapping and Evaporative Cooling of Metastable Helium

Wanneer een gas bijna tot het absolute nulpunt (-273,15 graden Celsius, 0 K) gekoeld wordt en voldoende dichtheid heeft, treedt soms Bose-Einsteincondensatie (BEC) op. Dit effect is een gevolg van het quantumgedrag van verzamelingen identieke deeltjes: de quantummechanische golven die de atomen beschrijven, spreiden zich uit en overlappen elkaar, wat de atomen in dezelfde toestand met de laagste energie dwingt. Paul Tol beschrijft in zijn proefschrift experimenten die zullen leiden naar BEC in metastabiel helium, helium dat met een ontlading in een langlevende aangeslagen toestand gebracht is. Daarbij neemt verdampingskoeling een belangrijke plaats in: de atomen met de meeste energie verlaten de val en door elastische botsingen wordt de energie van de overgebleven atomen herverdeeld. De gemiddelde energie van de resterende atomen wordt kleiner, uitmondend in een koudere en dichtere wolk. Laserlicht wordt gebruikt voor de koeling in het begin en voor de bepaling van het aantal atomen in een gaswolk. Om dit laatste nauwkeurig te kunnen doen, wordt het theoretische verband tussen de relatieve absorptie van het licht en het aantal atomen opnieuw afgeleid, zonder de gebruikelijke simplificaties. Het theoretische model dat de koeling tot het absolute nulpunt beschrijft, wordt ook aangepast om het te kunnen toepassen bij hogere starttemperaturen, zodat het koeltraject geoptimaliseerd kan worden. Deze modellen zijn zo opgesteld dat ze ook gebruikt kunnen worden voor andere gassen.
Radical Density Measurement at Low-Pressure Discharge Denitrification by Appearance Mass Spectrometry

In discharge denitrification, radical production by electron collision with combustion gas is a key process which determines the denitrification process and its performance. In this study N, O, OH and H radical densities have been measured by appearance mass spectrometry in a low-pressure discharge field with parallel electrodes (2 cm gap) under simulated combustion gas flow. Also, electric field, electron number density and electron temperature at the radical sampling position have been measured by the Langmuir probe method. Under constant discharge pressure the radical density (cm-3) was about 1011–1012 cm-3, and the density increased with increasing the discharge current. Under constant discharge current, both the radical concentration [-] and electron temperature increased with decreasing pressure. The radical concentration in the cathode fall region was greater than that for the outer region. Additionally, we measured the concentration change of NO mixed in the simulated combustion gas and observed a little change of the NO concentration.
Uso de fitorreguladores no desenvolvimento de frutos na atemoieira (Annona cherimola x A. squamosa cv. Gefner)

The effect of plant growth regulators in the development of fruit of atemoya (Annona cherimola x A. squamosa cv. Gefner) This study aimed to to evaluate the effect of plant growth regulators on the fruit set of atemoya ‘Gefner’. Three experiments were carried out in the municipality of Matias Cardoso, North of Minas Gerais. In the first experiment four types of auxins, indol-butyric acid (IBA), indol-acetic acid (IAA), naphthaleneacetic acid (NAA) and dichlorophenoxyacetic acid (2,4-D) were evaluated combined in three concentrations (150, 300 and 450 mg L -1 ). The giberellic acid (GA 3 ) also was used in the dosage of 1 g L -1 , at 14 and 21 days after the first application of the auxins. In the second experiment the IAA, IBA and NAA were tested combined in two concentrations (450 and 600 mg L -1 ). In the third experiment, the use of NAA was evaluated in the dose of 450 mg L -1 associated with number of applications: weekly up to 35 days; weekly up to 70 days; weekly up to 105 days and every 2 weeks. The GA 3 was used in the dosage of 1 g L -1 , in four applications, to 13, 27, 41 and 54 days after the first application of NAA. In all of experiments, the
Leguminosas estivais intercalares como fonte de nitrogênio para o milho, no sul do Brasil

The use of legume cover crops contributes to soil conservation and would be an economical N source to maize. Since only winter legumes were evaluated in southern Brazil, this study was carried out to assess the effect of four intercropped summer species (Canavalia ensiformis, Cajanus cajan, Stizolobium niveum and Glycine sp.) on N supply and maize yield increase, in comparison with a control treatment, without legume cover crops. Cropping system effects on maize crop were evaluated under three mineral N rates (0, 60 and 120 kg ha-1), in two individual long-term trials, under reduced tillage (RT) or conventional tillage (CT), from 1993 to 1998. Both experiments were conducted on a Hapludox in the northwest of Santa Catarina State. Averaged across years, dry matter yield of legume species varied from 1.26 to 5.48 Mg ha-1, and N in aboveground phytomass from 31 to 132 kg ha-1. In comparison with the control treatment, without cover crops and mineral N, the legumes increased maize yield in a magnitude that ranged from 17 to 93 % (423 to 2256 kg ha-1) on CT, and from 12 to 43 % (281 to 1031 kg ha-1) on RT, and these increments were equivalent to those promoted by amounts of mineral N varying from 12 to > 120 kg ha-1 under CT, and from 50 to 86 kg ha-1, under RT. Besides protecting the soil, cultivation of summer legumes in a maize-legume intercrop enhances N availability and maize yield in the following season. Thus, it is an alternative N source, especially for small farms where maize is manually harvested.
Low Moisture Extrusion: Effects of Cooking Moisture on Product Characteristics

A commercial Creusot-Loire BC-105 twin-screw expanded dry pet food extruder was operated to provide extruded moistures between 7.9% and 12.4% at constant product density. Low moisture extrusion decreased product uniformity 45% and product shape roundness by 70%. It increased air ceil size 41% and internal fissuring by 25%. After drying all samples to low moisture, the samples extruded at a low initial moisture were more fragile with 15% lower ultimate strength as measured by crushing with an Instron testing machine.
Quality Effects of Various Pretreatment Methods on the Properties of Peeled Chestnut during Storage

In this study, the quality effect of soaking in alum water, soaking in electrolyzed oxidizing water, and freezing during storage, on peeled chestnuts, were analyzed. When soaked in 0.1% (w/v) alum water, peeled chestnuts showed good characteristics in terms of weight loss, decomposition, and color preservation. However, texture and taste qualities rapidly decreased with increases in storage time. When soaked in twice their own weight of electrolyzed oxidizing water(pH 2.61, ORP 1,142 mV) for 10 min, the samples were preserved in an optimally edible condition. When frozen at for 5 min, the samples were suitable for use as material for processed chestnut produce, as was also the case when pretreatment with electrolyzed oxidizing water was employed.
Microwave noise technique for measurement of hot-electron energy relaxation time and hot-phonon lifetime

Gated modulation-type radiometric technique for microwave noise measurement is upgraded for convenient investigation of hot-electron energy relaxation and hot-phonon dynamics in a channel with a high-density electron gas. The technique is applied to a GaN-based structure held at 80 and 293 K channel temperature. The results are discussed in terms of hot-phonon effect on hot-electron energy relaxation. The hot-phonon lifetime, estimated from the noise analysis, is compared with the values obtained by more traditional techniques.
Fluctuations and relative Boltzmann entropy

It is shown in this paper that the variables conjugate to extensive macroscopic variables (or their molecular expressions) fluctuate from the thermodynamic intensive variables appearing in the extended Gibbs relation for the calortropy and that the relative Boltzmann entropy introduced in an earlier work [J. Chem. Phys. 102, 7169 (1995)] is intimately related to the fluctuations of the conjugate variables mentioned. We examine the nature of the fluctuations, and their implications and meanings for the relative Boltzmann entropy in kinetic theory. Based on this analysis, we find that even if the fluctuations vanish, the time derivative of the relative Boltzmann entropy depends on the path of evolution of irreversible processes and thus makes the time derivative of the Boltzmann entropy path-dependent, that is, a non-exact differential, in the thermodynamic space. The evolution equations for fluctuations are also presented which provide the solution of the Boltzmann equation beyond the level of description .
Diabetes-Induced Damages in Rat Kidney and Brain and Protective Effects of Natural Antioxidants

Context: In case of diabetes, persistent and chronic hyperglycaemia may generate free radicals and reactive oxygen species (ROS), which trigger an oxidative stress. Garlic (Allium sativum) is a rich source of bioactive compounds and is used in folk medicine for the treatment of various diseases, including diabetes. Besides, α-tocopherol and magnesium have been shown to possess antioxidative properties. Objective: Protective effects of either a garlic aqueous extract or an association of α-tocopherol and magnesium association upon oxidative stress and dysfunctions in kidney and brain of alloxan-diabetic rats were investigated. Results: Both garlic extract and the combination of α-tocopherol and magnesium were found to normalize many parameters which were shifted to pathological values as a consequence of the alloxan-induced diabetes: plasma creatinine and urea levels were decreased, protein leakage in urine was reduced and cortisol level was brought back to control value. In addition, superoxide dismutase (SOD), catalase (CAT) and glutathione peroxidase (GPX) activities, which were lowered in kidney and brain of diabetic animals, were restored by both treatments and, consequently, level of lipids peroxidation was reduced in these organs, as compared to diabetic animals. Conclusion: Both garlic extract and α-tocopherol + magnesium association display beneficial effects upon nephropathy and oxidative stress in alloxan-diabetic rats. The protective effect of garlic is mainly attributed to antioxidant properties and the presence of phenolic acids and flavonoids.
Absorption coefficient of HCl in the region 1400 to 2200 A. [for photodissociation rate in Venus atmosphere

The results of absorption coefficient measurements of HCl in the region 1400 to 2200 A are reported and compared with those previously published. It is concluded that the present results represent the best compromise of all measurements and should be used for any calculations on the photodissociation rate of HCl in planetary atmospheres.