Miracle-dz/UniFAR-FTUs huggingface dataset:
ORTEP-3 for Windows - a version of ORTEP-III with a Graphical User Interface (GUI) by J. Farrugia

research group, the graduates of which now hold positions all over the world, became a Fellow of Queens' College, and was renowned at both Departmental and College level for his teaching and lecturing. He also served as British Coeditor of Acta Crystallographica from 1969 to 1980, processing a phenomenal number of papers with care, knowledge and not a little tact! Peter was very active in College life being, at various times, Junior Bursar, Senior Bursar and Director of Studies in Natural Sciences at Queens'. He was made a Life Fellow when he retired in 1988. On his retirement Peter joined the Crystallographic Data Centre part-time as the Senior Database Editor who 'sorted out' the more complex problems that arose during the CCDC's checking process, leaving only a couple of years ago due to failing health. His contribution at the CCDC was immense, due to his infectious enthusiasm and deep knowledge of his subject. As a person, Peter was both a very private man, who delighted in his family and the progress of his grandchildren, and also an engaging and humorous companion with an endless capacity to surprise. He always detected and laughed at the absurdities of life, and debunked anything pompous or pretentious. He had a lifelong interest in many sports and played cricket enthusiastically (and extremely capably as this bowler rapidly came to know! ) well into his fifties. Peter was a wonderful colleague and friend and many areas of life are the poorer for his passing.
Paper Strengthening with Gas-Phase Parylene. Polymers: Practical Considerations

L'utilisation des polymeres du type parylene dans le domaine de la conservation des documents sur papier est relativement recente. Ces polymeres ont des proprietes remarquables : ils forment un film directement a partir de la phase gazeuse, sans adherence et sans interaction chimique avec le papier ou la cellulose. Le contact est strictement mecanique, mais le film de protection est forme exactement a l'endroit desire, il epouse les irregularites de la surface et penetre en profondeur. L'adherence ainsi obtenue est tres forte, irreversible, et ne peut etre dissoute. Un procede est decrit qui permet de former un film de protection de l'epaisseur desiree. Un certain nombre de tests a ete effectue pour etudier les limites d'application du procede
Kinetic assessment of the effect of carbamate insecticides on anaerobic transformation of Co-substrate reactions

Abstract This study reports on the biokinetics of the effects of carbamate insecticides on co‐substrate inhibition in unacclimated anaerobic cultures. Results of the experiments carried out in this study showed that carbofuran and aldicarb were not toxic to co‐substrate transformation reactions. Carbaryl was moderately toxic towards unacclimated cultures by inhibiting both ethanol and acetate conversion reactions. An increase in carbaryl concentration produced a decrease in the maximum specific substrate utilization rate (k) and the half‐saturation coefficient (Ks) for the ethanol conversion reaction, and a decrease in the maximum specific substrate utilization rate (k) and an increase in the half‐saturation coefficient (Ks) for the acetate conversion reaction. The experimental program also indicated that carbaryl was converted to 1‐naphthol in the reactors and 1‐naphthol was more toxic to the co‐substrate transformation reactions than the parent insecticide.
Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First‐Row Atoms

The contraction of Gaussian basis functions for use in molecular calculations is investigated by considering the effects of contraction on the energies and one‐electron properties of the water and nitrogen molecules. The emphasis is on obtaining principles which can be used to predict optimal contraction schemes for other systems without the necessity of such exhaustive calculations. Using these principles, contractions are predicted for the first‐row atoms.
Especiação de cobre e chumbo em sedimento do Rio Tubarão (SC) pelo método Tessier

The sequential extraction procedure proposed by Tessier and total digestion were applied for the analysis of sediment samples from Tubarao River. The recoveries were between 93.5 and 102.5% for Cu and 99.2 and 111% for Pb. The precision was tipically better than 6% for Cu and 3% for Pb. Comparison of the values obtained for the total digest with the sum of the extracted fractions showed that there were no significant losses in the extraction steps so that the method can be used for the monitoring availability and mobility of these analytes. According to ten points of sampling, was possible to determined the average of labiles phases (fractions 1 and 4) for Pb and Cu: 33.70% and 18.18%, respectively; and the inert phases (fraction 5- residual): 66.30% for Pb and 81.82% for Cu.
Removal of basic dye (basic magenta) using low-cost biosorbents from aqueous solutions: kinetic and equilibrium studies

The removal of basic magenta dye by low-cost biosorbents has been investigated using the batch experimental system. The adsorption of basic magenta onto various adsorbents was solution pH-dependent and the maximum removal occurred at basic pH (ca. 10.0). The kinetic experimental data were analysed using the Lagergren pseudo-first-order equation and pseudo-second-order equation equations to examine the mechanism of adsorption, and the results suggested that the adsorption of basic magenta onto various adsorbents was best represented by the pseudo-second-order equation. The linearised Langmuir and Freundlich adsorption isotherms were used to fit the equilibrium data and the adsorption isotherms for various adsorbents at all different temperatures exhibited Freundlich behaviour.
An Investigation of Solvent-Mediated Polymorphic Transformation of Progesterone Using in Situ Raman Spectroscopy

Many analytical techniques, such as differential scanning calorimetry (DSC), X-ray diffraction (XRD), infrared spectroscopy (IR) and Raman spectroscopy can be used to differentiate between crystalline polymorphs of the same chemical entity. While all of these techniques are routinely applied to off-line analysis of materials, Raman spectroscopy has the advantage over these other techniques in that Raman technology currently exists for in situ monitoring of the solid-phase behavior within a mixed suspension of liquid and solid. In this work, we present our results from an in situ Raman study, demonstrating the solvent-mediated polymorphic phase transformation of progesterone. In situ Raman analysis has shown that the appearance of Form I progesterone is always preceded by the formation of Form II progesterone. Phase transformation rates were found to increase monotonically as the temperature increases, which indicates that the polymorphic system is monotropic. Form I was found to be thermodynamically more .
The Properties and Behaviour of some Artificial Ice Nuclei

Reasons for the discordant results obtained by different workers on the ice-nucleating properties of chemical aerosols are discussed and, in an attempt to resolve these differences, the ability of a variety of pure, inorganic crystals to nucleate supercooled water clouds in both diffusion- and mixing-cloud chambers, and also large drops of highly purified water, has been carefully investigated. For a finely dispersed, insoluble substance, closely similar threshold nucleation temperatures were obtained with all three techniques. The results for finely powdered metallic oxides were less reproducible and were peculiar in that the activity of the particles, always slight, did not increase markedly as the temperature was lowered below the threshold value. Also, their potency was reduced by wetting of their surfaces. A number of substances, e.g. CdI2, NH4F and I2, normally inactive in a water cloud because of their solubility, initiate ice-crystal formation in an atmosphere sub-saturated relative to water but supersaturated relative to ice. Insoluble nuclei may act as either `freezing' or `sublimation' nuclei depending on the temperature. Thus silver iodide nuclei act between -4°C and -12°C only if the air surpasses water saturation but, at lower temperatures, they act as sub-limation nuclei provided the supersaturation relative to ice exceeds 12%; lead iodide shows a similar behaviour but requires a critical supersaturation of 15% below -15°C. The efficiency of ice-forming nuclei may be interpreted partly, but not wholly, in terms of the particles possessing low-index crystal faces in which the atomic spacings differ from those in either the basal or prism faces of ice by not more than a few per cent. That such geometrical considerations alone are insufficient becomes apparent from experiments in which epitaxial deposits of ice crystals have been formed on large, single crystals of seven different substances.
Sensitivity analysis of aerosol direct radiative forcing in ultraviolet—visible wavelengths and consequences for the heat budget

A series of sensitivity studies were performed with a spectral radiative transfer model using aerosol data from the GlobalAerosol Data Set (GADS, data available at http://www.meteo.physik.uni-muenchen.de/strahlung/aerosol/aerosol.htm)in order to investigate and quantify the relative role of key climatic parameters on clear-sky ultraviolet—visible directaerosol radiative forcing at the top of the atmosphere (TOA), within the atmosphere and at the Earth’s surface. The modelresults show that relative humidity and aerosol single-scattering albedo are the most important climatic parameters thatdetermine aerosol forcing at the TOA and at the Earth’s surface and atmosphere, respectively. Relative humidity exerts anon-linear positive radiative effect, i.e. increasing humidity amplifies the magnitude of the forcing in the atmosphere andat the surface. Our model sensitivity studies show that increasing relative humidity by 10%, in relative terms, increasesthe aerosol forcing by factors of 1.42 at the TOA, 1.02 in the atmosphere and 1.17 at the surface. An increase in aerosolsingle-scattering albedo by 10%, in relative terms, increased the aerosol forcing at the TOA by 1.29, while it decreasedthe forcing in the atmosphere and at the surface by factors of 0.2 and 0.69, respectively. Our results show that an increasein relative humidity enhances the planetary cooling effect of aerosols (increased reflection of solar radiation to space)over oceans and low-albedo land areas, whilst over polar regions and highly reflecting land surfaces the warming effectof aerosols changes to a cooling effect. Thus, global warming and an associated increase in relative humidity wouldlead to enhanced aerosol cooling worldwide. The sensitivity results also demonstrate that an increase in surface albedodue to, for example, a reduction in land vegetation cover, would lead to enhanced atmospheric warming by aerosolsleading to a reduction in cloud formation and enhancement of the desertification process. On the contrary, a decreasein surface albedo over polar regions due to, for example, ice-melting associated with global warming, would reducethe planetary warming effect of aerosols over polar areas. Aerosol forcing is found to be quite sensitive to cloud cover, as well as to aerosol optical thickness and the asymmetry parameter, and to the wavelength dependence of the aerosoloptical properties.
Research on the Influence of the Mode of Home with Joint Property Rights on the Commercial House Prices Based on Synthetic Control Methods——Taking Huangshi City as An Example

By the synthetic control method and monthly panel data of 21 cities from March 2008 to December 2014, this paper analyzes the effects of the mode of housing with common property rights and regulation policy on commodity housing prices of Huangshi City and the sensitivity of housing prices to policies. The results show that the effect of the mode of home with joint property rights on the commodity house price of Huangshi City is not significant, which shows that the commodity house price of Huangshi City is less sensitive to the related regulatory policies. Therefore, this paper suggests that the government should establish new special housing management institutions or adjust, improve the responsibilities of the existing housing management institutions, expand the number of applicants for home with common property rights, especially for those who have the prominent contributions to the society, which can be allowed to apply the housing with the joint property rights even if they are in the middle income level, restructure or standardize the existing management system, laws and regulations and set up an effective management system for participating in the construction and management of home with common property rights.
Zinc Thiolate Complexes [ZnLn(SR)]+ with Azamacrocyclic Ligands: Synthesis and Structural Properties

A series of 24 novel zinc thiolate complexes containing saturated macrocyclic polyamine ligands with the general formula [Zn(Ln)(SR)]ClO4 (Ln: n-dentate azamacrocyclic ligand) has been synthesized. Two different thiolate ligands (R = phenyl, benzyl) and 12 macrocyclic ligands with ring sizes varying from 11 to 16 atoms and containing three, four, and five nitrogen donors (including a new macrocyclic triamine ligand, 8-methyl-[11]aneN3) have been used. The solid-state structures of 20 of the 24 complexes have been characterized by X-ray diffraction. The crystal lattice of all compounds is comprised exclusively of monomers. The tetracoordinate N3S compounds exhibit Zn–S bond lengths ranging from 2.2259(5) to 2.2492(9) A and the pentacoordinate N4S systems from 2.266(2) to 2.3200(7) A. In addition, two complexes with the very rare N5S coordination environment for zinc have been found. They exhibit Zn–S bond lengths of 2.3782(7) and 2.42 A (mean value of two independent molecules). The thiolate complexes are suitable model systems for the precursor proteins of matrix metalloproteases (pro-MMPs) as well as for thiolate alkylating enzymes such as cobalamine-dependent/independent methionine synthases, farnesyl transferase, and the Ada repair protein. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)
Binary classification of spoken words with passive phononic metamaterials

Mitigating the energy requirements of artificial intelligence requires novel physical substrates for computation. Phononic metamaterials have a vanishingly low power dissipation and hence are a prime candidate for green, always-on computers. However, their use in machine learning applications has not been explored due to the complexity of their design process: Current phononic metamaterials are restricted to simple geometries (e.g. periodic, tapered), and hence do not possess sufficient expressivity to encode machine learning tasks. We design and fabricate a non-periodic phononic metamaterial, directly from data samples, that can distinguish between pairs of spoken words in the presence of a simple readout nonlinearity; hence demonstrating that phononic metamaterials are a viable avenue towards zero-power smart devices.
New mononuclear copper(I) and copper(II) complexes containing N4 donors; crystal structure and catechol oxidase biomimetic catalytic activity

The synthesis of new tetradentate Schiff-base containing N4 donors is described along with the preparation of a series of copper complexes derived from this ligand. These complexes have the form [CuLX]X′, X = OH−, X′ = (1) or X = X′ = Cl− (2); and [CuL]H2O(ClO4)2 (3), in addition to a copper(I) complex [Cu2L2](ClO4)2 (4). The synthesized compounds were spectroscopically characterized, showing the N4 donor ligand. The single-crystal X-ray structural analysis of 4 demonstrated the dimeric structure and univalent copper. This dimer consists of , two uncoordinated , and one acetonitrile. Each ligand is tetradentate via pyridyl and azomethine nitrogen atoms, providing a strongly distorted tetrahedron around copper(I) despite the pseudo-macrocyclic skeleton of the ligand. These complexes have been evaluated as functional model systems for catechol oxidase enzyme using 3,5-di-tert-butylcatechol (3,5-DTBC) as the test substrate. The catalytic performance of the air oxidation of 3,5-DTBC to the corresponding light absorbing 3,5-di-tert-butylquinone (3,5-DTBQ) at ambient conditions was studied using UV-Vis absorption spectra. Complex 4 exhibits the highest catalytic activity with turnover number of 33 h−1. A kinetic treatment on the basis of the Michaelis–Menten model was applied. Correlation among reactivity, binding constants, electrochemical properties, and the geometry was determined. These correlations showed that the rate of oxidation is linearly correlated with the binding constants for the five coordinate 1 and 2. The catalytic investigations demonstrate that geometrical effects are only one facet of the activity. The probable mechanistic implications of the catalyzed oxidation reactions are discussed.
Room-temperature nanoimprint and nanotransfer printing using hydrogen silsequioxane

Room-temperature nanoimprint lithography (RT-NIL) technology has been developed to overcome critical dimensions and pattern placement errors caused by thermal expansion in the conventional nanoimprint lithography (NIL) process. We propose RT-NIL using hydrogen silsequioxane (HSQ) instead of the poly(methylmethacrylate) used in conventional NIL. We demonstrate HSQ-replicated patterns with a 90 nm diameter hole and 50 nm linewidth for room-temperature replications. Furthermore, we have developed new nanotransfer printing technology utilizing the adhesion characteristics of HSQ. We also demonstrate the transfer of photoresist and Au patterns from a mold to a substrate.
Low‐Bandgap Alternating Fluorene Copolymer/Methanofullerene Heterojunctions in Efficient Near‐Infrared Polymer Solar Cells

Efficient near-IR polymer solar cells based on the low-bandgap alternating fluorene copolymer APFO-Green 5 exhibit a photoresponse up to 800 nm. The copolymer performs well in combination with the common electron acceptor [6,6]-phenyl-C61-butyric acid Me ester (PCBM), reaching a power-conversion efficiency of 2.2% with a lower PCBM content in the active layer than previous devices based on low-bandgap polymers. [on SciFinder (R)]
AQUEOUS CO2 SOLUTIONS AT SILICA SURFACES AND WITHIN NANOPORE ENVIRONMENTS: Insights from isobaric-isothermal molecular dynamics

We present a detailed molecular-based characterization via isobaricisothermal molecular dynamics simulation of the microstructure and dynamics of water-rich aqueous CO2 solutions at silica surfaces and under extreme confinement between finite silica plates at state conditions relevant to geologic capture and sequestration of carbon dioxide. The study comprises three types of slit-pore plates to represent two extreme cases of surface polarity, and a mismatched pair of plates, to interrogate the fluid behavior at and confined between heterogeneous surfaces. We found layer formation of H2O and CO2 whose strength depends on the nature of the plate surface, i.e., stronger H2O layering at hydrophilic than at hydrophobic plates with a simultaneous weaker water mediated CO2 /hydrophilic-surface interactions. We observed the opposite behavior with the hydrophobic plates where the weaker water layering results from the CO2 mediated H2O/hydrophobicsurface interactions. Moreover, we illustrated how the interplay between these types of interactions and extreme fluid confinement, i.e., strong overlapping of interfacial structures, can induce a drying out of the pore environment whose immediate consequence is a significant CO2 concentration enhancement relative to that of the bulk environment. Finally, we assessed the effect of the nature of the plate surfaces on the translational diffusion coefficient of water,more » where we found that this property changes 2 monotonically at purely interfacial regions, but non-monotonically under confinement. « less
Fluorination and volatilization of refractory elements from a graphite furnace for sample introduction into an inductively coupled plasma by using a polytetrafluoroethylene slurry

A method was developed to determine refractory elements by inductively coupled plasma atomic emission spectrometry (ICP-AES) with sample introduction by electrothermal vaporization. A slurry of polytetrafluoroethylene was used to form fluorides rather than carbides of the elements. In this way, the refractory elements were efficiently vaporized and subsequently introduced into the plasma. The detection limits for Zr, V, Cr, W, Mo, B and Ti were improved by a factor of 7–119, compared with those of electrothermal vaporization ICP-AES without the fluorinating agent. No memory effects were observed and adequate precision was obtained. The fluorination process is also discussed.
A designable magnetic MOF composite and facile coordination-based post-synthetic strategy for the enhanced removal of Hg2+ from water

A magnetic MOF composite was successfully prepared by a novel and green strategy through reasonable design. The nano Fe3O4@SiO2 core was first coated by a shell of Cu(OH)2 as the self-template, followed by a conversion of Cu(OH)2 into HKUST-1 at room temperature in a water–ethanol mixture solvent, and Fe3O4@SiO2@HKUST-1 core–shell nanostructures were obtained successfully. Based on this, a Bi-I-functionalized-magnetic HKUST-1 composite was prepared through a flexible coordination-based post-synthetic strategy. Powder X-ray diffraction spectrometry, N2 sorption–desorption isotherms and Fourier transform infrared spectroscopy were used for the characterization of the magnetic MOF composites. The core–shell morphology was confirmed by transmission electron microscope images and the result of thermogravimetric analysis showed that the magnetic composites had excellent thermal stability. Besides, the adsorption of Hg2+ on Fe3O4@SiO2, Fe3O4@SiO2@HKUST-1 and Bi-I-functionalized magnetic MOF composites was investigated, and a good adsorption selectivity of Bi-I-functionalized magnetic MOF composites towards Hg2+ was demonstrated, with high adsorption capacity (264 mg g−1) and fast adsorption dynamics. The Bi-I-functionalized magnetic HKUST-1 composite was then successfully employed for the selective removal of Hg2+ from water, demonstrating great potential application of the prepared magnetic MOF composite as a fascinating adsorbent in environmental monitoring.
A New Successive Linearization Approach for Solving Nonlinear Programming Problems

In this paper, we focused on general nonlinear programming (NLP) problems having m nonlinear (or linear) algebraic inequality (or equality or mixed) constraints with a nonlinear (or linear) algebraic objective function in n variables. We proposed a new two-phase-successive linearization approach for solving NLP problems. Aim of this proposed approach is to find a solution of the NLP problem, based on optimal solution of linear programming (LP) problems, satisfying the nonlinear constraints oversensitively. This approach leads to novel methods. Numerical examples are given to illustrate the approach.