Miracle-dz/UniFAR-FTUs huggingface dataset:
Ab initio potential energy surface and rovibrational spectra of He–CO2

The potential energy surface for the He–CO2 van der Waals complex is calculated using the fourth-order Moller–Plesset (MP4) perturbation theory with a large basis set containing bond functions. The interaction energies are obtained by the supermolecular approach with the full counterpoise correction for the basis set superposition error. The MP4 interaction energies are then fitted to an exponential-spline-Morse–Morse-spline-van der Waals potential form. The ab initio potential energy surface contains two local minima corresponding to the T-shaped and linear structures. The T-shaped minimum is the global minimum with the well depth of 44.41 cm−1 at R(He–C)=3.10 A. The linear minimum has a well depth of 27.69 cm−1 at R(He–C)=4.26 A. A potential barrier that separates the two minima is located at R(He–C)=4.10 A and θ=39° with a height of 19.81 cm−1. The rovibrational energy levels of He–CO2 with CO2 at its ground state and υ3 excited state are calculated using the vibrational self-consistent field configura.
Molecular vibrations and chemical reactivity in complex environments

In this thesis the hybrid method ONIOM is applied to computing the reaction pathways and vibrational modes of molecules embedded within complex environments. ONIOM combines different levels of theory in order to treat the most chemically important regions of the molecule at a sufficiently high level of theory, while simultaneously including the steric and electronic effects of the remainder of the molecule such that the calculation remains affordable. Normal mode analysis also allows characterisation of critical points located on the Potential Energy Surface (PES). While the ONIOM PES is well defined for a given combination of theories, this does not ensure that the PESs for each individual level of theory are qualitatively the same. In cases where they differ this may cause the curvature of the ONIOM PES to be sensitive to method combinations and ONIOM partitioning. We present a method for analysing the ONIOM Hessian to indicate where such situations occur. The ONIOM method is then applied to computing vibrational modes of the Green Fluorescent Protein (GFP). This enhances interpretation of spectra obtained from time-resolved femtosecond spectroscopy. ONIOM(QM:MM) reduces the cost associated with assembly of the Hessian matrix and reformulation of the CPHF equations enables inclusion of the environment electronic effect in the normal mode analysis. This has been used to understand how chromophore vibrational modes are modified through covalent and hydrogen bonding, transition dipole coupling, accidental degeneracy and the vibrational Stark effect. In the final application, ONIOM(CAS:MM) models how the protein environment of the Photoactive Yellow Protein (PYP) modifies reaction pathways. The protein enhances trans-cis isomerization compared to vacuum. ONIOM allows separate analysis of the steric and electronic roles of the protein environment and reveals that the steric effect disfavoured the gas-phase pathway while the electronic environment allows the alternative pathway to directly access the intersection crossing seam.
The structure characterization of MoS2 and WS2 catalysts by HREM

The microstructure of molybdenum disulphide and tungsten disulphide unsupported catalysts have been characterized by high-resolution electron microscopy. Lattice resolution of edge planes shows the typical layered structure, however in this case, additional phase curvature and dislocations are seen. The material shows a micro-domain arrangement where planes like (101), (103) and (105) are identified based in the interplanar spacings. In other cases the (002) basal plane was found to exhibit plane shifts or kinks.
Ambulatório de apoio ao tabagista no Ceará: perfil dos pacientes e fatores associados ao sucesso terapêutico

OBJECTIVE: To evaluate patient profiles and factors associated with successful treatment. METHODS: A retrospective study of patients enrolled in the smoking cessation program at the Hospital de Messejana, located in the state of Ceara, Brazil, from October of 2002 to April of 2005. The treatment was evaluated based on patient profile, type of medication prescribed and time on that medication. RESULTS: Of the 320 patients enrolled, 65.5% were women. The mean age at the outset of treatment was 48 years, and the mean duration of the smoking habit was 33 years. More than 90% of the patients had started smoking before the age of 20. Of the 258 individuals who had enrolled in the program at least one year prior, 50.8% had achieved treatment success; 17.8% had relapsed, and 31.4% had not quit smoking. On average, partial success was achieved in the fifth week of the treatment, and relapse occurred predominantly in the fourth month. Approximately 60% of the patients were treated with medication. CONCLUSION: Quitting smoking was significantly associated with the use of medication, regardless of the profile of the smoker evaluated. In the second year of the program, quitting smoking was more strongly associated with the use of bupropion and nicotine replacement, resulting in a higher success rate and a trend toward a reduction in the relapse rate.
Wheat B-starch: application in biodegradable films.

Compared to other cereal or tuber starches, wheat starch has mainly two different types of granules, the so-called “A-starch” and “B-starch”, which are refined into two parts during starch processing. The food application of wheat B-starch comprising small starch granules, as a result of lower quality, is problematic. B-starch or acetylated starch prepared from that material, with a degree of substitution (DS) of 1.5 – 2.0, was used in biodegradable films after blending with either poly-(ecaprolactone) (PCL) or ethylene vinyl acetate copolymer (EVA). End-use properties of PCL or EVA/B-starch and PCL or EVA/acetylated B-starch blends were suitable for film production. The films containing wheat B-starch became totally degraded in compost over a period of 2 months. Acetylation of starch molecules in the composites reduced the degradation rate. Chemical changes in the compost used for film exposition were measured. Keywords-B-Starch; Wheat Starch; Biodegradable Plastic; Polycaprolactone; EVA Copolymer
Drying of Tomato Using Different Methods: Comparison of Dehydration and Rehydration Kinetics

Drying of tomato slices was carried out using five different methods, viz., hot air (HAD), solar cabinet (SCD), heat pump (HPD), microwave vacuum (MVD), and freeze drying (FD). During drying by hot air, solar cabinet, and heat pump drying only falling rate periods were observed, whereas microwave vacuum and freeze-drying processes showed both the constant and falling rate periods. The Page model constant, moisture diffusivity, and Peleg model constants were estimated to compare the dehydration and rehydration kinetics. During microwave vacuum drying of tomato the highest values of Page model rate constant and moisture diffusivity were obtained, whereas freeze drying resulted in lowest values. During rehydration studies, heat pump and microwave vacuum–dried tomato slices showed comparatively higher rehydration ratios than hot air– and solar cabinet–dried slices, whereas freeze-dried samples showed the highest rehydration ratio. Also, Peleg model constants were estimated.
Interactions of pesticides with fresh - water algae 1. Effect of methomyl and its possible degradation by Phormidium fragile

Abstract The insecticide methomyl showed no significant effect on the growth of the fresh‐water alga Phormidium fragile up to a concentration of 112.5 ppm. However, at higher concentrations inhibition was observed. Biochemical analysis showed a gradual decrease in all nitrogen fractions, total carbohydrate content, chlorophyll a and carotenes contents. Furthermore, a considerable decrease in the amount of both soluble and insoluble phosphorus fractions was also observed. The organism was capable of degrading 48.6% of the applied radiolabelled insecticide of which only 0.1% of 14C‐activity was trapped as 14CO2 . Furthermore, the chloroform and aqueous fractions contained 50.4% and 35.0%, respectively of the initial radioactivity. Thin‐layer Chromatographic analysis showed the presence of three metabolites of methomyl one of which was identified as the oxime.
Vibrational Spectra of C60Hx with 36⩽x⩽60 and Emission/absorption of Some Interstellar Clouds

Optical transmission spectra of C60Hx with x in the range 36–60 show an increase of the molecular symmetry at x = 60. Hydrogenated fullerenes C60 were synthesized at a hydrogen pressure of 50±5 kbar and temperatures up to 773 K. Combination of the vibration modes of C60H60 and, for example, C60H48 may explain the emission and absorption spectra of some interstellar and circumstellar clouds.
Factors Affecting Mobile Advertising Acceptance: How Young Consumers React to Online Mobile Ads

Mobile devices have become the most influential media platform. Mobile advertising has thus grown much faster than any other type of advertising. This study is designed to examine antecedents of attitude toward mobile ads, antecedents such as irritation, personalization, and online information privacy concerns. The study also examines consumers’ attitudes toward mobile ads as an antecedent of mobile advertising acceptance. Study findings suggest that irritation is not a statistically significant predictor of attitude toward mobile ads. An antecedent found to be positively related to attitude toward mobile ads is personalization and one found to be negatively related is online privacy concerns. Finally, consumers’ attitudes toward mobile ads are found to be positively related to a general acceptance of mobile advertising. Practical implications are discussed. ■ keyword :∣Mobile Advertising Acceptance∣Irritation∣Personalization∣Online Information Privacy Concerns∣ 접수일자 : 2019년 03월 13일 수정일자 : 2019년 04월 22일 심사완료일 : 2019년 04월 22일 교신저자 : 엄남현, e-mail : goldmund@hongik.ac. kr
PRODUCT DISTRIBUTION OF FISCHER-TROPSCH SYNTHESIS IN A SLURRY BUBBLE COLUMN REACTOR BASED ON LANGMUIR-FREUNDLICH ISOTHERM

A comprehensive kinetic model for Fischer-Tropsch synthesis was developed. The dual mechanism theory for product distribution in Fischer-Tropsch synthesis developed by Fernandes was used in this study with a newly developed reaction rate equation. That is, the Langmuir-Freundlich isotherm for Fischer-Tropsch (FT) synthesis was employed, a modification of the commonly used Langmuir isotherm. Since the Langmuir-Freundlich isotherm can predict the adsorption of gases at a solid absorbent more accurately than the Langmuir isotherm, the new Langmuir-Freundlich kinetic model was developed for FT synthesis. The new kinetic model was used for product distribution, and the parameters of the equations were obtained from optimization. A product distribution prediction resulted from the dual mechanism theory and the newly developed kinetic model shows very good agreement with the experimental data. The average absolute deviation (AAD%) in paraffin and olefin prediction is about 13.96% and 11.41% respectively, for the considered mechanism using the Raje and Davis kinetic model. Two kinetic models have been derived in this study. For the reaction rate equations based on the Langmuir-Hinshelwood isotherm instead of the Raje and Davis kinetic model, AAD% decreased to 12.27% for paraffin and 11.17% for olefin, respectively. The newly developed kinetic model, Langmuir-Freundlich, improves the results of product distribution with the value of 9.33% and 9.19% for prediction of paraffin and olefin, respectively.
Improved Critical Compilations of Selected Atomic Transition Probabilities for Neutral and Singly

We have undertaken new critical assessments and tabulations of the transition probabilities for important lines of neutral and singly ionized carbon and nitrogen. Our updates primarily address the persistent lower transitions as well as a greatly expanded number of forbidden lines (M1, M2, and E2 lines). For these transitions, sophisticated multiconfiguration Hartree–Fock calculations have been recently carried out, which have yielded data considerably improved and often appreciably different from our 1996 NIST compilation.
Temporal and spatial variations of upper tropospheric and lower stratospheric carbon dioxide

Systematic collection of air samples was made using commercial jet airliners between Tokyo, Japan and Anchorage, Alaska and between Tokyo and Sydney, Australia in 1984 and 1985. The amplitude of the seasonal CO 2 cycle in the upper troposphere was found to be largest in high latitudes of the northern hemisphere but decreased and lagged in phase as the equator was approached. The cycle was still clearly observable in the southern hemisphere, due to southward transport of the northern hemispheric air through the upper troposphere by a monsoon circulation. The yearly mean value of the upper tropospheric CO 2 was high in the equatorial region and decreased poleward. The seasonal cycle of the lower stratospheric CO 2 in northern high latitudes showed a minimum concentration early in May and a maximum concentration early in September, with a peak-to-peak amplitude of 2.2 ppmv. Yearly mean CO 2 concentrations were lower by 1.4-2.2 ppmv than those in the upper troposphere. The difference in yearly mean CO 2 concentrations between 1984 and 1985 was about 1.1 ppmv at all locations covered by this measurement. DOI: 10.1034/j.1600-0889.1991. t01-1-00005.x
Perovskite titanium nitride oxides and vanadium phosphates: synthesis and characterization

The synthesis, crystal structures, ordering, magnetic, optical, water oxidizing, and electronic properties of RTiNO2 (R = La – Nd) have been investigated. Neutron powder diffraction indicates that CeTiNO2 and PrTiNO2 crystallize with orthorhombic Pnma symmetry (Ce: a = 5.5580(5), b = 7.8369(7), and c = 5.5830(4) Å; Pr: a = 5.5468(5), b = 7.8142(5), and c = 5.5514(5) Å) as a result of a–b+a– tilting of the titanium octahedra. Careful examination of the NPD data, confirms the absence of long range anion order in both compounds, while apparent superstructure reflections seen in transmission electron microscopy provide evidence for short range anion order. Inverse susceptibility plots reveal that the RTiNO2 (R = Ce, Pr, and Nd) compounds are paramagnetic with Weiss constants that vary from –28 to –42 K. Effective magnetic moments for RTiNO2 (R = Ce, Pr, and Nd) are 2.43 μB, 3.63 μB, and 3.47 μB, respectively, in line with values expected for free rare-earth ions. Deviations from Curie-Weiss behavior at low temperatures are driven by magnetic anisotropy, spin-orbit coupling, and crystal field effects. CeTiNO2, PrTiNO2, and NdTiNO2 have band gaps that fall in the range of 2.0 – 2.1 eV, very similar to LaTiNO2, which enables them to absorb a significant fraction of the visible spectrum. Photocatalytic oxygen evolution studies under visible light irradiation in the presence of a sacrificial electron acceptor (Ag+) show that the activity of NdTiNO2 (16 μmol/g/h) is comparable to that of LaTiNO2 (17 μmol/g/h), while PrTiNO2 (11 μmol/g/h) and CeTiNO2 (5 μmol/g/h) have activities that are only 65% and 30% that of LaTiNO2. X-ray photoelectron spectroscopy measurements reveal the presence of partially occupied f-orbital states that lie in the band gap for CeTiNO2, and near the valence band maximum for PrTiNO2. As evidenced by time resolved infrared kinetic decay, these
Mother Tongue Use in Young Iranian EFL Learners' Classroom: Helpful Scaffold or Debilitating Crutch?.

Despite vociferous calls for judicious use of learners’ mother tongue over the past few decades, deciding on the right amount has still remained a challenge for many teachers. This article reports on the results of a survey drawing upon the views of 110 Iranian EFL teachers about eight perceived functions of L1 (Persian) in young English learners’ classroom. In order to triangulate the survey results, semi-structured interviews were also conducted. The findings depicted that the teachers heavily relied on Persian in all situations except assessing the learners. Also, the main themes of the interviews suggest that teachers had better provide young learners with ample L2 input in order to help them construct desirable bilingual identities. Overall, the conclusion calls for prudent use of mother tongue with young English learners.
Performance of the 5 MLD UASB Reactor for Sewage Treatment at Kanpur, India

The present paper describes the performance of a 1200 m3 UASB reactor treating 5000 m3 municipal waste water per day at Kanpur, India. The reactor was constructed in three parallel compartments of 600, 300 and 300 m3 respectively to study the influence of various design and operational parameters on process performance. The 600 m3 compartment is the reference unit. In one of the 300 m3 compartments the effluent overflow gutters are provided with baffles to prevent overflow of floating material. The other 300 m3 compartment is provided with a double amount of inlet pipes at the bottom of the reactor to assess the effect of a more dense distribution of the influent. The start-up of the reactor was carried out without addition of seed sludge since the influent contained the necessary seeding material. Data collected over a period of twelve months showed that there was an average reduction in COD, BOD, and TSS concentrations of respectively 74, 75, and 75 % at a hydraulic retention time of 6 hours. Excess sludge production was 0.2 kg TSS/m3 waste water, having 60-70 percent ash. It could be dried in six days on open sludge drying beds. The biogas yield was 0.05 to 0.10 m3/kg COD removed. The gas had 75 to 80 percent methane. Also during winter time the treatment efficiency and process stability remained good. The compartment provided with baffles showed better removal efficiencies for COD, BOD, and TSS than the other compartments. A double number of inlet points did not show an increase in removal efficiency. A density of one inlet point per 3.7 m2 is sufficient to provide a properly distributed influent in the reactor.
EFFECTS OF AIR CONTAMINATION ON THE COMBUSTION OF HYDROGEN—EFFECT OF NO AND NO2 ADDITION ON HYDROGEN IGNITION AND OXIDATION KINETICS

New kinetic results for the oxidation of hydrogen in diluted conditions, perturbed by the addition of various concentrations of NO or NO2 were obtained in a jet-stirred reactor. The experiments were performed over the temperature range 700–1150 K, for pressures of 1 to 10 atm, and equivalence ratios from 0.1 to 2.5. The experiments were performed at fixed residence time, τ, and variable temperature. Sonic probe sampling at low pressure followed by on-line and off-line chemical analyses (gas chromatography and FTIR) were used to follow the reaction. A detailed kinetic modeling of the present experiments was performed using the proposed kinetic scheme. Further validations of this kinetic reaction mechanism were performed simulating the ignition of hydrogen-air and hydrogen-NOx-air mixtures, and the burning velocities of hydrogen-air mixtures. The present modeling results agreed well with the flame data and the ignition data of H2-air-NO mixtures but disagree with the mixtures containing NO2. The present results support the low literature value of the rate constant for the reaction of NO2 with H2 whereas a much higher rate constant is needed to fit the ignition delays of the H2-air-NO2 mixtures.
Enhanced Electron Attachment to Highly-Excited States of Molecules: Implications for Plasma Processing Discharges

Recent studies show that large negative ion densities exist in plasma processing discharges, including those of weakly electronegative gases such as SiH{sub 4} and CF{sub 4}. Also, there is strong evidence that the negative ions could be the precursors for particulate formation in processing discharges. Even though it is now well established that large concentrations of negative ions exist in processing discharges, and that they play a crucial role in such discharges, the source of such high negative ion densities has not been clarified. In particular, gases like SiH{sub 4} and CH{sub 4}, which are commonly used in processing discharges, attach electrons only weakly in their ground electronic states (see the references). Due to the lack of an alternative mechanism, the origin of large negative ion densities in such weakly electronegative gases has been frequently attributed to electron attachment to radicals (molecular fragments) or other byproducts produced in the discharge. This hypothesis had not been tested in direct electron attachment measurements.
Influence of Pretreatments and Prepackaging on Post Harvest Shelf Life of Underutilized Fruits (Star Fruit, Egg Fruit and Fig)

The effect of prepackaging (1 percent vented High Density Polyethylene (200 gauge) bag) and pretreatments (1.5 percent potassium metabisulphite (KMS) solution (T1) and 2 percent sodium chloride (NaCl) and calcium chloride (CaCl2) solution (T2) on physiological loss in weight (PLW), total soluble solids (TSS), pH, titratable acidity, firmness and colour (L a b) of star fruit, egg fruit and fig was studied during storage in ambient (R1) and refrigeration (R2) conditions (4±1 oC). The experimental results indicated that a decrease in titratable acidity, fruit firmness, increase in pH and total soluble solids (TSS) content under both pretreatments and storage conditions. The pretreatment (T2) however extended star fruit and egg fruit marketable life with lowest PLW (8.04% and 4.52%) and physico-chemical constituents up till the 22th and 16th days at ambient temperature and more than 25th (7.47%) and 20th (3.40%) days under refrigeration condition. This might be due to the pretreatment with 2 percent NaCl and CaCl2 solution which delayed fruits ripening periods during storage. Whereas the fig pretreated with T1 had better shelf life (4 days) with respect to physical properties during storage at refrigeration temperature than control. The results of the study indicated that pretreatments T2 and T1 found to be better for improving the shelf life of star fruit (25 days), egg fruit (20 days) and fig (4 days) under room and refrigerated storage.
Interaction of Malate and Lactate with Chromium(III) and Iron(III) in Aqueous Solutions

Malate is generated from the hydration of fumarate by the action of fumarase in the citric acid cycle. Lactate is one of the most important products of glucose catabolism. From our ongoing efforts to study and understand the interaction and behavior of many hydroxycarboxylates with variety of metal ions (Hamada et al., 2003a; 2003b), we are reporting the interaction and behavior of malate and lactate with the Cr3+ and the Fe3+ ions using the potentiometric method in aqueous solutions at 25 °C. It appeared that the potentiometric titration graphs are different for the different titration systems; these differences are discussed. It also appeared that the malate as a chelating ligand solubilized both Cr3+ and Fe3+ at the physiological pH. In contrast to malate, the lactate ligand did not solubilize either Cr3+ or Fe3+ at the physiological pH. The Cr3+ and the Fe3+ lactate systems form the simple one‐to‐one metal chelates because only one proton was observed in all metal to lactate molar ratios with both the Cr3+ and the Fe3+ metal ions, even when we increased the lactate to metal ratio to 5 fold excess, i.e., in the 1∶5 titration systems.
Improvement of polysilicon oxide characteristics by fluorine incorporation

The effect of fluorine on the polysilicon oxide (polyoxide) characteristics is investigated. It is found that the polyoxide leakage current and breakdown strength are improved as fluorine is incorporated into the oxide film. Experimental results show that the improvement is believed to be due to the oxide stress relaxation rather than the change of the polyoxide/polysilicon interface texture. >