Miracle-dz/UniFAR-FTUs huggingface dataset:
Frequency domain fluorescence microspectrometry: Application to cellular uptake and drug distribution

Time-resolved confocal microspectrofluorometry and fluorescence microimaging were used to monitor how the model antisense oligonucleotide is transported into 3T3 living cells and distributed inside them. Phosphorothioate analog of 15-mer oligothymidylate labeled by ATTO 425 was complexed with Zn(II) 5,10,15,20-tetrakis(4-N-methylpyridyl) porphyrin as an uptake-mediating agent. Homodyne phase-resolved technique based on a high frequency analog modulation of both exciting diode laser and detector image intensifier was used for time-resolved measurements. Decay-time data obtained within a broad range spectral region have provided unique information about the fate of both fluorophores inside the cell.
Three‐body effects on molecular properties in the water trimer

We report an application of diffusion Monte Carlo to investigate the importance of three‐body forces on the properties of the water trimer. The potential energy surface used is due to Millot and Stone and is based on intermolecular perturbation theory to which three‐body induction and dispersion energies are added. The effects of the three‐body forces are considered by comparison with the same potential containing only pairwise water interactions. We have calculated minimum energy structures, vibrationally averaged structures, zero‐point energies, rotational constants, cluster dissociation energies, and tunneling splittings, with and without the three‐body forces. The values obtained for the vibrationally averaged rotational constants with the three‐body potential are fairly close to the experimental values. Whereas the rotational constants are shown to have a significant dependence, the tunneling splittings are changed little by the three‐body forces. Based on the calculated difference in anharmonic zero.
Exchangeable ions, pH, and cation exchange capacity.

A Imost all nutrients taken up by plants and microbes are taken up in their ionic form from the soil solution, and knowledge of the size and composition of the soil solution, together with knowledge of nutrient turnover rates, can provide valuable insight into soil nutrient availability and into other biogeochemical processes such as rates of weathering and leaching losses. While nutrient pool size per se can be a poor indicator of availability, changes in pool sizes can indicate changes in ecosystem processes that bear closer examination. Moreover, in all soils the potential for significant hydrologic loss of mobile nutrients is directly related to the size of the exchangeable nutrient pool and the proportion in solution at any given time. In this chapter we present standard methods for the extraction of the major cations and anions from soil, the measurement of exchangeable acidity and soil pH, and cation exchange capacity. Methods for the extraction of dissolved-only nutrients (those ions only in the solution phase as opposed to total exchangeable nutrients that have both solution and surface adsorbed phases) are provided elsewhere (see Chapter 9, this volume), as are methods for available phosphorus (see Chapter 7, this volume) and dissolved organic nitrogen and carbon (see Chapter 5, this volume).
Zur Genauigkeitssteigerung optischer Messungen durch Minimumstrahlkennzeichnung

Abstract Die prinzipielle Unsehärfe eines Lichtstrahls kann überwunden werden, wenn auf die Energiekonzentration verzichtet wird. Eine Ebene im Raum kann durch geeignete Minima oder schwache Maxima prinzipiell beliebig genau gekennzeichnet werden; praktisch bedingen Störlicht (Streulicht, Inkohärenz u. a.) oder Mängel der Optik die Grenze. Eine Genauigkeitssteigerung um den Faktor 25 gelingt mit einfachen Mitteln. Die Anwendung beschränkt sich nicht auf die Kennzeichnung einer Ebene oder unmittelbar verwandte Probleme (Strahlversetzung bei Totalreflexion, Lichtzeigergeräte u.ä.); die Minimumstrahlkennzeichnung führt auch zu einer Verbesserung der Schlierenverfahren und ist auf spektroskopische und mikroskopische Untersuchungen anwendbar. Ferner kann man den "Weg des Lichtes" als geometrischen Ort der Minima definieren und so diesem Begriff einen experimentell greifbaren und theoretisch streng erfaßbaren Sinn geben. 1. Die Unsehärfe I n der Wellenoptik bezeichnet man mit dem Worte
A novel nonviral nanoparticle gene vector: Poly-L-lysine-silica nanoparticles

DNA delivery is a core technology for gene structure and function research as well as clinical settings. The ability to safely and efficiently targeted transfer foreign DNA into cells is a fundamental goal in biotechnology. With the development of nanobiotechnology, nanoparticle gene vectors brought about new hope to reach the goal. In our research, silica nanoparticles (SiNP) were synthesized first in a microemulsion system polyoxyethylene nonylphenyl ether (OP-10)/cyclohexane/ammonium hydroxide, at the same time the effects of SiNP size and its distribution were elucidated by orthogonal analysis; then poly-L-lysine (PLL) was linked on the surface of SiNP by nanoparticle surface energy and electrostatically binding; lastly a novel complex nanomateial—poly-L-lysine-silica nanoparticles (PLL-SiNP) was prepared. The analysis of plasmid DNA binding and DNase I enzymatic degradation discovered that PLL-SiNP could bind DNA, and protect it against enzymatic degradation. Cell transfection showed that PLL-SiNP could efficiently transfer PEGFPC-2 plasmid DNA into HNE1 cell line. These results indicated that PLL-SiNP was a novel nonviral nanoparticle gene vector, and would probably play an important role in gene structure and function research as well as gene therapy.
Pollution Gradients and Chemical Characterization of Particulate Matter from Vehicular Traffic near Major Roadways: Results from the 2009 Queens College Air Quality Study in NYC

We present measurements of traffic-related pollutants made near the Long Island Expressway (LIE, I-495), in Queens, New York. The Aerodyne Research Inc. (ARI) mobile laboratory (AML) was deployed to map spatial and temporal gradients of gas-phase species and particulate matter (PM) associated with vehicular exhaust in the residential areas near the LIE. We observe that pollutant levels build up during the early morning hours under stable boundary layer conditions yet fall off quickly within 150 m downwind of the highway. An ARI soot particle aerosol mass spectrometer (SP-AMS) provided measurements of the size-resolved chemical composition of refractory black carbon (rBC) and the associated coating species. The average size distribution of the traffic related PM is characterized by a rBC mode centered at ∼100 nm in vacuum aerodynamic diameter, D va (rBC mass fraction ∼50%). A second rBC mode (rBC mass fraction ∼5%) more heavily coated with organic material is also observed at D va ∼500 nm. Positive matrix factorization (PMF) analyses of the traffic-related PM indicates that rBC is mostly associated with hydrocarbon-like organic (HOA) PM. These results are discussed in the context of chemically resolved size distributions and PMF analysis results performed on the SP-AMS stationary data collected at the Queens College site. Finally, we report emission indices (EI) for both fleet-average conditions and single vehicles, including several New York City Metropolitan Transit Authority (MTA) buses, sampled by the AML in “chase” mode during the study. Copyright 2012 American Association for Aerosol Research
Pedometric mapping of soil organic matter using a soil map with quantified uncertainty

This paper compares three models that use soil type information from point observations and a soil map to map the topsoil organic matter content for the province of Drenthe in the Netherlands. The models differ in how the information on soil type is obtained: model 1 uses soil type as depicted on the soil map for calibration and prediction; model 2 uses soil type as observed in the field for calibration and soil type as depicted on the map for prediction; and model 3 uses observed soil type for calibration and a pedometric soil map with quantified uncertainty for prediction. Calibration of the trend on observed soil type resulted in a much stronger predictive relationship between soil organic matter content and soil type than calibration on mapped soil type. Validation with an independent probability sample showed that model 3 out‐performed models 1 and 2 in terms of the mean squared error. However, model 3 over‐estimated the prediction error variance and so was too pessimistic about prediction accuracy. Model 2 performed the worst: it had the largest mean squared error and the prediction error variance was strongly under‐estimated. Thus validation confirmed that calibration on observed soil type is only valid when the uncertainty about soil type at prediction sites is explicitly accounted for by the model. We conclude that whenever information about the uncertainty of the soil map is available and both soil property and soil type are observed at sampling sites, model 3 can be an improvement over the conventional model 1.
Constantes d'acidité de quelques bihétérocycles

Les pKa1 et pKa2 de 19 biheterocycles de formule generate A-(CH2)n-B (ou A et B representent un pyrazole, un imidazole ou une pyridine, et n = 0 ou 1) sont determines dans l'eau a 25° par potentiometrie et par spectrometrie uv. The pKa1 and pKa2 of 19 biheterocycles A-(CH2)-n B(in which A and B represent pyrazole, imidazole, or pyridine rings, and n=0 or 1) were determined in water at 25° using poterntiometry and UV spectroscopy methods.
Testing the inter-operability of the CHARMM and SPC/Fw force fields for conformational sampling

One of the challenges in the area of molecular simulation of biointerfaces is to ensure that the interatomic potentials used to describe such interfaces capture the essential chemistry and physics of the system. Here, we report the conformational testing of the inter-operability of the CHARMM and SPC/Fw force fields, the compatibility of which is essential for successful incorporation of a description of biomolecules into current biomineralisation force fields. The effect of the new water model, SPC/Fw, on the conformational equilibrium of two contrasting exemplar tripeptide sequences, RGD and SPT, as described by the CHARMM force field, has been probed by the analysis of results generated from replica-exchange molecular dynamics simulations. We compare the ensemble of conformational states generated from the CHARMM-SPC/Fw force fields with those obtained from the more typical CHARMM-TIPS3P combination. Analysis shows that the findings from the two force field combinations compare very favourably for equilibrium structure determination for both peptides.
A series of furan‐aromatic polyesters synthesized via direct esterification method based on renewable resources

A series of furan-aromatic polyesters were successfully synthesized via direct esterification method starting from 2,5-furandicarboxylic acid, ethylene glycol, 1,3-propanediol, 1,4-butanediol, 1,6-hexanediol, and 1,8-octanediol and characterized by Fourier transform infrared spectroscopy (FTIR), nuclear magnetic resonance spectroscopy (1H NMR), X-ray diffraction (XRD), differential scanning calorimeter (DSC), thermogravimetric analysis (TGA), dynamic mechanical analysis (DMA), tensile tests, and so on. The preliminary evidence clearly showed that direct esterification method was rewarding and worthy to synthesize these furan-aromatic polyesters. The densities of furan-aromatic polyesters were ranging from 1.19 to 1.38 kg/m3. The FTIR and 1H NMR confirmed their expected structures in detail. The results of XRD showed that these furan-aromatic polyesters were crystalline polyesters. The results of DSC, TGA, DMA, and tensile tests showed that they behaved as thermoplastic polyester, had satisfactory thermal and mechanical properties, and their thermal stabilities were quite similar to that of corresponding benzene-aromatic polyesters. The results of contact angle measurement showed that they were hydrophilic. The properties above showed that furan-aromatic polyesters based on renewable resources could be a viable alternative to their successful petrochemical benzene-aromatic counterpart. Furthermore, they could be used as biopolymer materials according their satisfactory thermal and mechanical properties and hydrophilicity in the future. (C) 2011 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2012
High-performance dye-sensitized solar cell based on an electrospun poly(vinylidene fluoride-co-hexafluoropropylene)/cobalt sulfide nanocomposite membrane electrolyte

Electrospun poly(vinylidene fluoride-co-hexafluoropropylene) (PVdF-HFP) nanocomposite membranes incorporated with different weight percentages (1, 2 and 3 wt%) of cobalt sulfide (CoS) were prepared by an electrospinning technique. The surface morphology, crystallinity, porosity and electrolyte uptake of the electrospun nanocomposite membranes were examined. The prepared electrospun PVdF-HFP/CoS nanocomposite membranes (esCPM) were activated by an ionic liquid electrolyte containing 0.5 M LiI, 0.05 M I2, 0.5 M 4-tert-butylpyridine and 0.5 M 1-butyl-3-methylimidazolium iodide in acetonitrile to obtain electrospun PVdF-HFP/CoS nanocomposite membrane electrolytes (esCPMEs). The uniformly dispersed CoS nanoparticles increased charge transport and facilitated the diffusion of the redox couple in the electrolyte system. The electrochemical characteristics of the dye-sensitized solar cells depended on the amount of CoS incorporated into the esCPMEs. The photovoltaic performance of the dye-sensitized solar cell assembled using the esCPME incorporated with 1 wt% of CoS was measured and found to be 7.34%, which is higher than that of the dye-sensitized solar cell assembled using the esPME without CoS (6.42%).
Generalized Approach to SERS-Active Nanomaterials via Controlled Nanoparticle Linking, Polymer Encapsulation, and Small-Molecule Infusion

Over the past decade the emphasis on single-molecule sensitivity of surface-enhanced Raman spectroscopy (SERS) has brought to prominence the special role played by so-called SERS hot spots, oftentimes nanometer-scale junctions between nanoparticles (NPs). In this report, molecular linkers are used to mediate the assembly of NPs to dimers and small clusters. When the SERS enhancement is optimized, the aggregation process is quenched by polymer and protein stabilizers that subsequently act as encapsulants resulting in SERS substates with unprecedented enhancement uniformity, reproducibility, and stability. The polymer-stabilized NP junctions were then imprinted with a variety of small molecules that permeated the polymer coat and displaced the linker from the hot spot. The average SERS enhancement of these SERS “nanocapsules” was found to be at least 300× greater than for single NPs, while the Raman/Rayleigh scattering ratio was 104 higher for linked NPs versus nonoptimized aggregates. Single-particle stati.
Performance Assessment of Metaheuristic Algorithms for Structural Optimization Taking Into Account the Influence of Algorithmic Control Parameters

Metaheuristic optimization algorithms are strongly present in the literature on discrete optimization. They typically 1) use stochastic operators, making each run unique, and 2) often have algorithmic control parameters that have an unpredictable impact on convergence. Although both 1) and 2) affect algorithm performance, the effect of the control parameters is mostly disregarded in the literature on structural optimization, making it difficult to formulate general conclusions. In this article, a new method is presented to assess the performance of a metaheuristic algorithm in relation to its control parameter values. A Monte Carlo simulation is conducted in which several independent runs of the algorithm are performed with random control parameter values. In each run, a measure of performance is recorded. The resulting dataset is limited to the runs that performed best. The frequency of each parameter value occurring in this subset reveals which values are responsible for good performance. Importance sampling techniques are used to ensure that inferences from the simulation are sufficiently accurate. The new performance assessment method is demonstrated for the genetic algorithm in matlab R2018b, applied to seven common structural optimization test problems, where it successfully detects unimportant parameters (for the problems at hand) while identifying well-performing values for the important parameters. For two of the test problems, a better solution is found than the best solution reported so far in the literature.
Thermodynamics of the Formation of TiN from TiCl4 ‐ NH 3 ‐ H 2 on a Patterned Oxidized Silicon Substrate

A thermodynamic study of titanium nitride formation on a patterned oxidized silicon substrate in the TiCl{sub 4}-NH{sub 3}-N{sub 2} gaseous phase was carried out. Calculations were performed in the temperature range of 700--1,300 K and in the total pressure range of 27--133 Pa. On a silicon oxide surface, TiN formation occurs according to a three-step mechanism involving TiCl{sub 3} formation as an intermediate compound. On a TiN surface, the deposition occurs in the same manner. On a silicon surface, titanium disilicide or silicon nitride are the only condensed phases obtained at equilibrium in the TiCl{sub 4}-rich and NH{sub 3}-rich cases, respectively. Because silicon diffusion is allowed through TiSi{sub 2} and not through Si{sub 3}N{sub 4}, TiN can only grow on a Si{sub 3}N{sub 4} surface. In spite of the fact that Si{sub 3}N{sub 4} is not conductive, the formation of a thin Si{sub 3}N{sub 4} covering layer is necessary for TiN growth. Calculations show that the best TiN yield is obtained with an ammonia-rich gaseous phase at a deposition temperature of about 1,100 K.
The evolution of human-dog communication mechanisms during the domestication process

Two theory tried to explain the divergences between the dogs and their ancestral progenitors: the “Domestication hypothesis”, which claims that the origin of most of the dog's behaviors is linked to the genetic processes involved in the domestication, and the “Two-stage hypothesis”, which emphasizes the role of behaviors acquired through individual experiences. This research project has had the purpose of examining the ontogenetic mechanisms that underlie dog-human relationship and communication in the most ancient domestic species. The first aim was to assess if the water rescue training affects the human-dog attachment bond using an adapted version of the “Strange Situation Test”. The second aim was to clarify if following human gestures could be influenced by living in a low socialization regime. The third aim was to evaluate how much the dogs weigh the information given by human (familiar and unfamiliar) posture and voice when they were asked to perform transitive and intransitive actions, and how much this was related to the domestication process. The fourth aim was that of assess whether emotional chemosignals contained in human sweat could affect dogs’ physiology and behavior. Finally, an overview on dog’s sex differences in personality traits as well as cognitive and perceptual processes have been made to explore whether such dissimilarities were affected by the domestication process or the sex-specific differences existing in wild animals have been maintained. All the results presented in this doctoral dissertation converge in emphasising the heavy role of the ontogenetic processes in acquiring socio-cognitive skills, cognitive processes and perception in dogs.
QUANTITATION OF 17 β-ESTRADIOL IN RABBIT PLASMA BY HIGH-PERFORMANCE LIQUID CHROMATOGRAPHY WITH FLUORESCENCE DETECTION

A new method was developed for the determination of 17 β-estradiol in rabbit plasma by reversed-phase high performance liquid chromatography (RP-HPLC) with fluorescence (FL) detection. The method employed one-step extraction of 17 β-estradiol from plasma matrix with a mixture of water and ethylacetate (1.9:5, v/v) using estriol as an internal standard. The mobile phase consisted of a mixture of metanol and water (70:30, v/v) flowing at a flow rate of 1.0 mL min−1. Calibration curve was linear between concentration range of 125–6000 ng mL−1. Average recovery of 17 β-estradiol and the internal standard from the biological matrix was more than 94.9 and 92.5%, respectively. The intra-day and inter-day precision and accuracy were between 3.74–8.12 and 3.72–8.80%, respectively. Also, the method was successfully applied to determine of 17 β-estradiol in New Zealand white rabbits.
Infrared Spectroscopy of Matrix Isolated Polycyclic Aromatic Hydrocarbons. 1. PAHs Containing Two to Four Rings

Matrix isolation techniques have been used to measure the mid-infrared spectra of the polycyclic aromatic hydrocarbons (PAHs) naphthalene, anthracene, phenanthrene, 1,2-benzanthracene, chrysene, pyrene, tetracene, and triphenylene. The band positions and relative strengths are compared to previous laboratory studies, where available, and with available theoretical calculations.1 Comparisons with theory indicate that density functional theory (DFT) does an excellent job of describing the majority of the infrared active fundamentals of the PAHs considered here. Band positions typically match to within 5 cm-1, with the worst mismatches usually no more than 15 cm-1. Matches in band strengths are not as precise but, with the exception of the CH stretching bands, are generally good to better than 35% for most strong and moderate bands and to factors of 2 to 3 for weaker bands. Theory predicts CH stretching band strengths that are about a factor of 2 times too strong. The laboratory spectra contain large numbers.
Photovoltaics research and development in Australia

Australia has had an active photovoltaic device research and development program for the past 30 years, with more sporadic interest shown in photovoltaic systems, components and markets. Exciting new developments continue to come out of Australian research laboratories, yet many are commercialized elsewhere and local deployment now lags behind that of many other countries. This paper examines past achievements, current research activities, research support and the potential for PV to contribute to future energy supply in Australia. It also examines some of the institutional and energy policy issues which provide the framework for continued development and increased deployment of photovoltaics in Australia.
Revisiting thin-layer chromatography as a lipophilicity determination tool. Part IV — A closer look on extrapolation and averaging

Summary The paper compares linear, quadratic, and cubical regression together with several weighted and robust approaches in the context of lipophilicity determination. The comparison is done on 35 model compounds on data from different modifiers used on RP18, CN, and silica plates. It can be concluded that the use of weighted and moderately robust regression technique increases correlation between extrapolated retention and real lipophilicity, whereas polynomial and very robust techniques give visibly worse results due to their excessive flexibility and higher extrapolation uncertainty. Additionally, we have compared averaging retention from different modifiers by RF, k, and RM values. The results are similar; however, surprisingly, RF averaging performs slightly better to the other approaches.