Miracle-dz/UniFAR-FTUs huggingface dataset:
Predictive Chemometric Modeling and Three-Dimensional Toxicophore Mapping of Diverse Organic Chemicals Causing Bioluminescent Repression of the Bacterium Genus Pseudomonas

Classification and regression-based quantitative structure–activity relationship (QSAR) as well as three-dimensional (3D) toxicophore models were developed for toxicity prediction of 104 organic chemicals causing bioluminescent repression of the bacterium genus Pseudomonas isolated from industrial wastewater. Statistically significant and interpretable in silico models were obtained using linear discriminant analysis (classification), genetic partial least-squares (regression), and 3D toxicophore models. The QSAR and toxicophore models were scrupulously validated internally as well as externally along with the randomization test to avoid the possibilities of chance correlation. Features such as octanol–water partition coefficient, third-order branching, ═CH2 fragment or unsaturation, and the presence of a higher number of electronegative atoms (specifically halogen atoms) and their contribution toward hydrophobicity have been identified as major responsible structural attributes for higher toxicity from t.
Application of calcium carbonate nanoparticles and microwave irradiation in submerged fermentation production and recovery of fumaric acid: a novel approach

The aim of the present study was to explore the possible application of calcium carbonate nanoparticles (CCNPs) and microwave irradiation (MWI) in fumaric acid (FA) production and recovery, respectively. The fungal strain Rhizopus oryzae 1526 was employed as the biocatalyst for FA production. A glucose-basic salt medium was used as the fermentation medium. Scanning electron microscopy (SEM) analysis of CCNPs displayed the spherical shapes, while zetasizer measurements showed the CCNPs to be around 190 ± 20 nm in size. FTIR analysis of CCNPs confirmed the chemical composition. BET analysis confirmed higher specific surface areas of CCNPs (11.95 ± 0.03 m2 g−1) compared to calcium carbonate microparticles (CCMPs) (3.51 ± 0.02 m2 g−1). FA neutralization timing for CCNPs was much lower than CCMPs (190 and 350 seconds, respectively). CCNPs enhanced the volumetric productivity of FA from 0.47 g L−1 h−1 to 0.74 g L−1 h−1. At 20, 40 and 60 g L−1 concentrations and at 25 °C, viscosities of the CCNPs were found to be lower than respective CCMPs. Moreover, the CCNPs did not exhibit any toxicity towards the fungus. FA production obtained with CC micro and CCNPs were 67.34 ± 2 g L−1 and 66.92 ± 2.7 g L−1, respectively. Under MWI heating, 10 ± 1 min was found to be sufficient for recovery of FA and this was much lower than conventional heating timing of 28 ± 1 min.
Use of Nano Crystalline Silicotitanate for the Removal of Cs, Co and Sr from Low-Level Liquid Radioactive Waste

The uptakes of Cs, Co and Sr ions onto nano crystalline silicotitanate (IONSIV ® IE-911, UOP) were investigated by using batch sorbers. The nanostructured adsorbent has many advantages such as high active surface area, fast diffusion rates and lower amount needs. Equilibrium sorption characteristics of Cs, Co and Sr ions onto the sorbent were investigated. The Freundlich, Langmuir and Dubinin-Radushkevich (D-R) isotherm models were fitted to the experimental data. Using the Langmuir model, the predicted sorption capacity of Cs, Co and Sr onto the silicotitanate at pHs 5, 7 and 9 was in the order Cs > Sr > Co. The silicotitanate was highly selective for Cs due to the ion exchange with sodium and hydrogen ions. The Langmuir model fitted better than the Freundlich and D-R models to the experimental data for the metals (0.83 < R 2 < 0.97).
Do Emotions Facilitate Integration During Reading

This project examined how positive versus negative emotions influenced integration and memory for text. This study utilized an emotion induction procedure followed by an experimental reading task from O’Brien and Cook’s inconsistency paradigm (2014). The results replicated traditional inconsistency effects. In addition, positive emotions had a delayed facilitative effect on integration during reading. After reading, positively induced participants were more likely to comment on the inconsistency during immediate recall, but less likely during delayed recall.
Morphology-controlled synthesis of highly crystalline Fe3O4 and CoFe2O4 nanoparticles using a facile thermal decomposition method

CoFe2O4 and Fe3O4 nanoparticles with controllable morphology were synthesized using a convenient and facile one-pot thermal decomposition method. Iron(III) acetylacetonate and cobalt(II) acetylacetonate were used as precursors instead of the toxic and expensive pentacarbonyl, and oleic acid and oleylamine employed as solvents, stabilizers, and reducing agents. The nanoparticles exhibit well-defined shapes of varying size and their morphology can be tuned by modifying the reaction time, solvent, and temperature. Transmission electron microscopy, energy dispersive spectroscopy and X-ray diffraction were utilized to confirm the unique morphology, high crystallinity, composition and pure phase structure. Magnetic characterization of the nanoparticles further revealed the highest saturation magnetization value of 80.93 and 92.94 emu per g obtained for the cubic shape in the case of both CoFe2O4 and Fe3O4, respectively.
Enhanced Capacitance Retention in a Supercapacitor Made of Carbon from Sugarcane Bagasse by Hydrothermal Pretreatment

A unique morphology-controlling protocol involving hydrothermal preprocessing before pyrolysis is presented to convert cellulosic waste in the form of sugarcane bagasse into three-dimensional (3D) interconnected, conducting, and high surface area carbon nanochannels. The large buffer spaces in such a porous carbon sample yield impressive electrochemical capacitance (Csp) of 280 F/g at a current density of 1 A/g (and 275 F/g at 5 mV/s), with 72% retention even at a very high current density of 20 A/g. In contrast, the non-hydrothermally treated sample exhibits a Csp value of 180 F/g at 1 A/g and only 52% retention at 20 A/g. The much better performance of the hydrothermally preprocessed bagasse-derived carbon (BHAC) can be ascribed to the solvent retention inside the buffer spaces created, negating the diffusional limitations of pore inaccessibility at higher scan rates. The BHAC has a high surface area of 1260 m2/g with a fairly good (11 wt %) concentration of oxygen functionality. The material renders a .
On Sparse Critical Paths of Neural Response

Is critical input information encoded in specific sparse paths within the network? The pruning objective --- finding a subset of neurons for which the response remains unchanged --- has been used to discover such paths. However, we show that paths obtained from this objective do not necessarily encode the input features and also encompass (dead) neurons that were not originally contributing to the response. We investigate selecting paths based on neurons' contributions to the response to ensure that the paths envelop the critical segments of the encoded input information. We show that these paths have the property of being provably locally linear in an l2-ball of the input, thus having stable gradients. This property is leveraged for proposing a feature attribution paradigm that is guided by neurons, therefore inherently taking interactions between input features into account. We evaluate the attribution methodology quantitatively in mainstream benchmarks.
Quantum Chemical Investigations on Acetylenic Carbon Rich Compounds as Molecular Construction Kit

Ground and excited state behaviors of Radialenes, Expanded Radialenes and TEE monomer and dimer derivatives, which are carbon rich compounds were investigated by using quantum chemical calculations. Most of these advanced materials have non-linear optical properties and they can be used as molecular electronics. AM1 and DFT/B3LYP with 3-21G and 6-31G* basis sets methods were used for the ground state calculations of radialenes, expanded radialenes and TEE monomers and dimers. TDDFT/3-21G, TDDFT/6-31G level of calculations were carried out for the excited state behaviors on AM1, DFT/3-21G and DFT/6-31G ground state structures. All the methods that we have used gave similar results with a very small discrepansies. Radialenes and expanded radialenes have planar ground state structures except the one with size 6; the three dimensional chair like geometry is slightly stable than the planar one. There is no effect of the size of radialenes on the the geometrical parameters. The introduction of ethynyls instead of hydrogens causes a red-shift about 100-150 nm. The maximum absorption wavelength usually increases with the size of radialenes with some exceptions for the planar structures. The effect of various acceptors such that p-NO2-benzene, p-CH3-benzene-, pCHO-benzeneand their locations which are mainly CIS, TRANS and GEMINAL with respect to donor positions to the TICT state on push-pull TEE derivatives were investigated by using excited state calculations. The probable donor units on the TEE derivates were considered as dimethyl amine and dimethyl aniline units. TICT property for the rotation of dimethylaniline group is observed for many of isomers. TICT state appeared both for cis and trans conformer of the donor substituted TEE dimer.
From Mannose to Small Amphiphilic Polyol: Perfect Linearity Leads To Spontaneous Aggregation

Terminally unsaturated and diastereochemically pure polyol derived from d-mannose shows spontaneous aggregation behavior in water solution. In order to study and clarify this unforeseen phenomenon, a conformational study based on NMR spectroscopy combined with ab initio structure analysis using the COSMO-solvation model was pursued. The results, together with X-ray diffraction studies, suggest a low energy linear conformation for this particular substrate both in solid states and in solution. For such small-sized acyclic carbohydrate derivatives, the linear conformation appears to be a key prerequisite for the unusual molecular self-assembly reported herein.
Spreading of Multi-component Oils on Water

The spreading of multi-component oils on water has been investigated by direct observations and predicted from measurements of the interfacial tensions and surface tensions of decane, toluene, heptane, and their mixtures. Pure decane does not naturally spread at ambient conditions, as indicated by its negative spreading coefficient. However, when decane is mixed with toluene and heptane, the mixture spreads on water over a wide range of compositions. The spreading coefficients are highly nonlinear with respect to concentration and feature a maximum. The spreading is ascribed to preferential accumulation of toluene at the oil/water interface and heptane at the oil/vapor interface. Molecular dynamics simulations corroborate the hypothesis of preferential accumulation. The accumulation of lighter alkanes at the oil/vapor interface reduces the surface tension, and the accumulation of aromatics at the oil/water interface decreases the interfacial tension. As a consequence, the oil mixture spreads over water.
Sympathetische Kühlung von Ytterbium mit Rubidium

Das Thema dieser Arbeit ist die Erzeugung und Charakterisierung eines Gemischs aus ultrakalten Ytterbium- und Rubidiumatomen. Im Rahmen der Arbeit konnte erstmals die sympathetische Kuhlung von Ytterbium mit Rubidium demonstriert werden. In detaillierten Studien wurde zeitaufgelost das Thermalisierungsverhalten der bosonischen Isotope 170Yb, 172Yb, 174Yb, 176Yb und des fermionischen 171Yb jeweils mit 87Rb unter verschiedenen experimentellen Bedingungen untersucht. Aus den Messungen konnten die folgenden Werte fur der Betrag der Interspezies-Streulange |a_(Yb-Rb)| ermittelt werden (in Einheiten des Bohr'sches Radius a_0): 170Yb--87Rb 18 (+12) (-4) 171Yb--87Rb 25 (+14) (-7) 172Yb--87Rb 33 (+23) (-7) 174Yb--87Rb 83 (+89) (-25) 176Yb--87Rb 127 (+245) (-45) Die Werte sind aufgrund von systematischen Unsicherheiten bei der Bestimmung relevanter experimenteller Parameter mit grosen absoluten Fehlern behaftet, wobei insbesondere die Ungenauigkeit bei der Bestimmung des raumlichen Uberlapps der Atomwolken eine grose Rolle spielt. Die statistischen Fehler der Auswertung sind erheblich kleiner, sodass die Werte einen guten relativen Vergleich der Interspezies-Stoseigenschaften erlauben. Die beobachtete Massenabhangigkeit der Betrage der Streulangen deutet darauf hin, dass das Vorzeichen der Interspezies-Streulange wahrscheinlich fur alle Ytterbiumisotope negativ ist, was einer attraktiven Wechselwirkung mit Rubidium entsprache. Eine eindeutige Aussage uber das Vorzeichen ist bei der angewendeten Methode der Bestimmung der Streulange jedoch prinzipiell nicht moglich. Die gewonnenen Erkenntnisse stellen einen guten Ausgangspunkt fur weitere Arbeiten mit gemischten Quantengasen und fur die Erzeugung ultrakalter heteronuklearer Molekule dar. Fur diese Experimente ist eine neuartige Fallengeometrie entwickelt worden, die die Untersuchung von Gemischen aus zwei atomaren Spezies ermoglicht, die wie das diamagnetische Ytterbium und das paramagnetische Rubidium unterschiedliche magnetische Eigenschaften aufweisen. Dabei werden die Ytterbiumatome optisch und die Rubidiumatome magnetisch gefangen. Die optische Falle fur Ytterbium wird in Form einer bichromatischen optischen Dipolfalle ausgefuhrt, die aus zwei uberlagerten Einstrahlfallenverschiedener Wellenlange besteht. Bei geeigneter Wahl der Wellenlangen und Fokusgrosen gleichen sich fur Rubidium die optischen Potenziale weitgehend aus, sodass der Einschluss der Rubidiumatome in erster Naherung ausschlieslich durch das magnetische Potenzial bestimmt wird. Diese Fallenkonfiguration erlaubt die unabhangige Praparation der beiden Ensembles mit individuellen Fallenparametern und die unabhangige Manipulation der Atomwolken, wodurch der Kontakt zwischen den Spezies gezielt kontrolliert werden kann. Damit steht ein flexibles und leistungsfahiges Werkzeug zur Verfugung, das vielfaltige Experimente im System Ytterbium-Rubidium erlaubt und daruber hinaus leicht auf andere Elementkombinationen mit ahnlichen magnetischen Eigenschaften ubertragbar ist.
Super Energy Absorption System Based on Nanofluidic Glycerol Solution

Nanofluidic behavior has been used to produce a high energy absorption system which can transfer the mechanical work (done by impact or blast) into the solid–liquid interfacial energy. Increasing the liquid interface area by using nanoporous particles with high specific surface area is the typical way to increase the energy absorption density of system. In present work, we found that the energy absorption density is also highly sensitive to the species of liquid selected in a nanofluidic system. Using molecular dynamics (MD) simulations, the performance of nanofluidic energy absorption system (NEAS) based on glycerol solutions with different concentrations is investigated, and the effects of nanochannel size and loading rate on the system performance are also considered. With the increase of the concentration of glycerol (ϕ), the energy absorption density of NEAS can be significantly increased; e.g., when the liquid changes from water (ϕ = 0) to pure glycerol (ϕ = 1), the energy absorption density of NEAS.
The influence of synthesis of the initial mixture and blowing agents on the formation of a porous structure

It is shown that a porous structure affects the thermophysical characteristics of the material. The analysis of experimental studies on the influence of synthesis of the initial mixture on the formation of a porous structure was performed. Blowing agents in swelling or foaming of the mixture are gases released in the chemical reaction (oxygen, water vapor, hydrogen, carbon dioxide, etc.). The paper presents the reactions with the greatest decline in the Gibbs free energy, i.e. most likely to occur. Based on the analysis, the principal blowing agents were identified, and also the dependencies of material properties on the synthesis of the initial components were found. The absence (at the present stage of scientific discovery) of the possibility of quality control of porous structure by synthesis of the initial mixture was shown. Integrated indicators of the porous structure (porosity, number of pores, position of pores in space, the shape of the pores, pore formation energy), which will allow to develop a new control methodology of the porous structure were proposed.
Pathophysiological and structural underpinnings of frontotemporal lobar degeneration: a multimodal biomarker study

La degeneracion Lobular Frontotemporal (DLFT) es una constructo neuropatologico heterogeneo que incluye diferentes entidades neuropatologicas caracterizadas por una neurodegeneracion prominente de los lobulos frontales y temporales. A pesar de que algunos sindromes clinicos han demostrado predecir el diagnostico neuropatologica de DLFT, la capacidad de los sindromes clinicos para predecir el diagnostico neuropatologico es limitada. En esta tesis nos propusimos profundizar en los fundamentos fisiopatologicos y estructurales de la neurodegeneracion relacionada con la DLFT mediante un estudio de biomarcadores multimodal que combino: (i) marcadores clinicos de progresion de la enfermedad (CDR-FTLD, ALSFRS), (ii) biomarcadores en el liquido cefalorraquideo relacionados con diferentes aspectos fisiopatologicos de la DLFT (Peptidos derivados de del procesamiento de la PPA, YKL-40 y la cadena ligera de neurofilamentos [NfL]) y (iii) el estudio mediante resonancia magnetica cerebral de la macroestructura (grosor cortical) y la microestructura (difusividad media cortical) cortical en los sindromes relacionados con la DLFT (S-DLFT). Los resultados de esta tesis expanden el conocimiento previo sobre la fisiopatologia de la DLFT al mostrar que (i) los niveles de sAPPβ, YKL-40 y NfL son utiles desde un punto de vista diagnostico para la diferenciacion de los S-DLFT de los pacientes con la enfermedad de Alzheimer y de los controles cognitivamente sanos; (ii) en ausencia de la fisiopatologia de la enfermedad de Alzheimer, los niveles en el liquido cefalorraquideo de los peptidos derivados del procesamiento de la PPA (Aβ1-42, Aβ1-40, Aβ1-38 y sAPPβ) se encuentran globalmente disminuidos en los S-DLFT y correlacionan con el grosor cortical a diferencia de lo observado en la enfermedad de Alzheimer donde solo se evidencia un descenso de los niveles de Aβ1-42; (iii) los niveles en el liquido cefalorraquideo del biomarcador de actividad astroglial YKL-40 se encuentran aumentados en los S-DLFT y, en los pacientes con esclerosis lateral amiotrofica, pueden ser utiles para predecir la evolucion clinica; (iv) la difusividad media cortical, un nuevo biomarcador de neuroimagen en resonancia magnetica cerebral es mas sensible para la deteccion de los primeras cambios corticales relacionados con la DLFT. En definitiva, estos hallazgos mejoran nuestro entendimiento de la neurodegeneracion relacionada con la DLFT y abren nuevas puertas para el estudio personalizado de los diferentes S-DLFT.
Characterization of the [FeFe]-hydrogenase : toward understanding and implementing biohydrogen production

Heterologous expression of metallo-enzymes, such as the [FeFe]-hydrogenase, can be highly complex due to the biosynthesis of the inorganic cofactors that are necessary for catalysis; this has made expression of the [FeFe]-hydrogenase and related maturases challenging. Expression of the genes involved in the maturation process and the structural gene often yields a significant portion of enzyme that is incompletely formed and non-functional. It is, therefore, crucial to determine methodologies for the expression and purification of fully functional enzyme in order to allow reliable biochemical, biophysical, and structural studies of the [FeFe]-hydrogenase and enzymes involved in the maturation process. Enzyme was expressed in Escherichia coli in supplemented media that has been shown to favor the production of fully functional [FeFe]-hydrogenase enzyme. In addition, these conditions were also used to test expression of the [FeFe]-hydrogenase maturase HydF yielding high yields of fully
Analytical method development and validation of simultaneous determination of Amlodipine Besylate, Valsartan and Hydrochlorthiazide in oral dosage form (tablets) by RP-HPLC technique

A simple, rapid, accurate, specific and sensitive RP-HPLC method has been developed and validated for the simultaneous estimation of Hydrochlorothiazide, Amlodipine Besylate and Valsartan in pharmaceutical oral dosage form (Tablets). The Chromatographic separation was performed on Hypersil BDS C18 column (250mm×4.6mm, particle size of 5μm) using a mobile phase of Water: Acetonitrile: Tri-Fluoroaetic acid in 55:45:0.1, at a flow rate of 1.0ml/min at an ambient temperature with detection wavelengths at 265, 237 and 265nm respectively for Hydrochlorothiazide, Amlodipine Besylate and Valsartan. The retention times was found to be 3.241, 6.836 and 9.634min respectively. The Linearity for Hydrochlorothiazide, Amlodipine Besylate and Valsartan was found in the concentration range of 6.25-18.75mcg/ml, 5-15mcg/ml and 80-240mcg/ml and correlation coefficient was found to be 0.9991, 0.9993 and 0.9988 respectively. The percentage purity of Hydrochlorothiazide, Amlodipine Besylate and Valsartan was found to be 99.52, 100.50 and 99.78% w/v respectively. The proposed method has been validated for accuracy, precision, linearity, range, system suitability and specificity were within the acceptance limit according to ICH guidelines and the developed method can be successfully employed for the routine quality analysis in pharmaceutical oral dosage form (tablets).
Superfluid Density Measurements of Ba(Co$_{x}$Fe$_{1-x})_{2}$As$_{2}$ Films near Optimal Doping

We report on direct measurements of superfluid density, ${n}_{s}(T)\ensuremath{\propto}{\ensuremath{\lambda}}^{\ensuremath{-}2}(T)$, in films of Fe-pnictide superconductors. The magnetic penetration depth, \ensuremath{\lambda}(0), in our epitaxial, single-crystal $\mathrm{Ba}({\mathrm{Co}}_{x}{\mathrm{Fe}}_{1\ensuremath{-}x}){}_{2}{\mathrm{As}}_{2}$ films near optimal doping ($x$ $=$ 0.08) is 350 \ensuremath{-} 430 nm, comparable to bulk single crystals. The $T$ dependence of ${\ensuremath{\lambda}}^{\ensuremath{-}2}$ indicates a small $s$-wave gap, $2\ensuremath{\Delta}(0)/{k}_{B}{T}_{c}=2.2\ifmmode\pm\else\textpm\fi{}0.1$. In detail, \ensuremath{\lambda} has power-law behavior at low $T:\ensuremath{\lambda}(T)/\ensuremath{\lambda}(0)\ensuremath{-}1\ensuremath{\approx}0. {60}^{*}(T/{T}_{c}){}^{2.5\ifmmode\pm\else\textpm\fi{}0.1}$. The small gap, together with power-law behavior at low $T$, suggests strong intraband scattering on the larger-gap Fermi surface and significant interband scattering between large-gap and small-gap Fermi surfaces.
Terpene-Based Renewable Monomers and Polymers via Thiol–Ene Additions

Solvent and radical initiator-free addition of thiols to terpenes ((R)-(+)- and (S)-(−)-limonene and (−)-β-pinene) are described as a simple approach to obtain a wide range of alcohol and/or ester functionalized renewable monomers. (R)-(+)-Limonene (1) and (S)-(−)-limonene (2), presenting different reactivity at the endocyclic and exocyclic double bonds, have yielded the monoaddition or diaddition product by simple variation of the thiol feed ratio. In the same manner, (−)-β-pinene (3) derived alcohol and ester monomers have been prepared. The monomers thus obtained have been characterized, and their behavior in polycondensation has been studied. It has been found that long chain diesters or diols, which were synthesized from a castor oil derived platform chemical, are suitable comonomers and result in polycondensates with number-average molecular weights of up to 25 kDa. Thus, terpene/fatty acid-based polyesters were prepared, and their structure–thermal property relationships were studied.