Miracle-dz/UniFAR-FTUs huggingface dataset:
Potential energy surface and energy levels of (HF)2 and its D isotopomers

A new six-dimensional analytical potential energy surface for the hydrogen bonded dimer (HF)2 is presented. It is based on the ab initio study by Kofranek et al., and uses 1070 points with energies up to 500 kJ mol-1 as well as recent correlated dispersion coefficients from a perturbation treatment by Rijks and Wormer, and the experimental Morse parameters for the HF monomer. The fit to the ab initio points contains 29 free and several constrained parameters and has a weighted standard deviation of 29·5 cm-1. A brief description of some properties of the new surface is given. Preliminary results of a diffusion quantum Monte Carlo (QMC) study for vibrational energy levels on the new surface as well as on a surface published by Bunker et al. are given. An interesting anharmonic isotope effect in the v 6 fundamental is discussed and explained.
A computational study of substituted flavylium salts and their quinonoidal conjugate-bases: S0 -> S1 electronic transition, absolute pKa and reduction potential calculations by DFT and semiempirical methods

The electronic transitions for flavylium cations and quinonoidal bases of 17 substituted flavylium salts have been studied at semiempirical and DFT (density functional theory) levels. Solvent effect on electronic spectra was included by Polarizable Continuum Model, PCM. We assigned longest-wavelength absorption maxima to HOMO ® LUMO transition. Both levels of theory gave good results for electronic transitions of flavylium cations whereas only TDDFT-PCM calculations could be used for electronic transitions of their quinonoidal bases. We also performed absolute pKa calculations of nine flavylium salts at DFT level. The pKa calculated values by our PCM parameterization gave excellent results with mean absolute deviation less than a half of one pKa unit. One-electron reduction potentials were carried out for 5 flavylium cations at DFT level. The theoretical results found were in good agreement with experimental values after adjustment for a systematic deviation.
Flexible hierarchical nanocomposites based on MnO2 nanowires/CoAl hydrotalcite/carbon fibers for high-performance supercapacitors

A hierarchical nanocomposite based on MnO2 nanowire/CoAl layered double hydroxide/carbon fibers is fabricated by a facile two-step method as a high-performance supercapacitor. The CoAl-LDH nanocrystals grown on flexible carbon fibers were prepared via an in situ hydrothermal method, followed by loading of MnO2 nanowires through a direct redox reaction between the Co2+ species and MnO4−. The hierarchical MnO2/LDH/CFs electrode as a supercapacitor displays a high specific capacitance (944 F g−1 at 1 A g−1) and rate capability, good stability and excellent long-term cycling life.
Reduction of Series Resistance in Organic Photovoltaic Using Low Sheet Resistance of ITO Electrode

The series resistance of organic photovoltaic (OPV) devices was decreased by reducing the sheet resistance (R sh ) of the indium tin oxide (ITO) electrode, which leads to increasing device efficiency. The performance of bulk heterojunction OPVs was critically dependent on R sh of the ITO electrode. Upon reducing R sh of the ITO from 39 to 8.5 Ω/□, the fill factor and power conversion efficiency of OPV was improved (from 0.407 to 0.580 and from 1.63 ± 0.2 to 2.5 ± 0.1%, respectively) under an AM1.5 simulated solar intensity of 100 mW/cm 2 . The dependence of the series resistance on R sh of the ITO suggests the dominance of the bulk resistance of the ITO electrode as a limiting factor in practical cell efficiencies.
Review on Melt Cast Explosives

A systematic overview of melt cast explosives is given. The research on melt cast explosives over several decades can be divided into three broad areas: (i) aromatic compounds with CCH3, NCH3, OCH3 CNO2, NNO2 and ONO2 groups, (ii) improved synthesis of compounds, which are currently used in formulations or which have shown promise for such use and (iii) the preparation of melt cast formulations with various compositions. Exudation, high volume change from liquid to solid, super cooling, irreversible growth, fragility and unpredictable sensitivity are the disadvantages of existing melt cast formulations.
Low-order scaling local electron correlation methods. III. Linear scaling local perturbative triples correction (T)

A new method for the perturbative calculation of the correlation energy due to connected triple excitations (T) in the framework of local coupled cluster theory is presented, for which all computational resources scale linearly with molecular size. One notable complication in the formalism for connected triples introduced by the local approach is the nondiagonality of the Fock matrix in the localized MO (LMO) and projected AO (PAO) basis, which leads to couplings between individual triples amplitudes via the internal–internal and external–external blocks of the Fock matrix, respectively. Further complications and couplings arise due to the nonorthogonality of the PAOs. While the couplings via the external–external block can easily be dealt with, this is more difficult for the internal–internal couplings. In a previous paper we already published preliminary results of an approximation of the method, which neglects these internal–internal couplings entirely and recovers about 97% of the total local triples .
Resolution characteristics of a novel silicone‐based positive photoresist

A novel silicone‐based positive photoresist (SPP) is developed for a two‐layer resist system. SPP is composed of an alkali‐soluble silicone polymer (APSQ) and a diazonaphthoquinone compound as a sensitizer. APSQ is newly synthesized by means of acetylation of polyphenylsilsesquioxane (PSQ). A fine SPP pattern below 0.5 μm can be fabricated with a g‐line stepper (NA=0.6) using a two‐layer resist system. Moreover, a 0.4 μm line/space pattern is successfully fabricated at a defocus of ±0.4 μm. The high oxygen reactive ion etching (O2RIE) resistance of SPP makes possible the fabrication of a submicron pattern with a high aspect ratio in a two‐layer system. Pattern width loss can be negligible during O2RIE of a 2 μm thick bottom resist when a 0.6 μm thick SPP is used as the top imaging layer.
The crystal structures of two oligoclases : A comparison with low and high albite

The crystal structures of two pegmatitic oligoclases, Anl6 and An28, have been refined using intensities from the type a reflections which give average atomic parameters, bond lengths and anglcs and thus avcrage Al/Si distributions. These are: TIO0.74,0.63 AI; TIm 0.11, 0.21 AI; T20 0.16,0.22 AI and T2m 0.16, 0.22 AI, respectively. Structural and site-occupancy par-ameters are compared with low and high albite, using data from RIBBE, ~IEGAWand TAYLORand WAINWRIGHT and STARKEY. The Na/Ca anisotropy and (Na/Ca)-O coordination polyhedra of the oligoclascs arc remarkably similar to those of high albite. The (Na/Ca)-O bond lengths for each of the first five nearest oxygen atoms decrease linearly with the mean of the two T-O bond lengths to each oxygen atom. Those oxygen atoms in the oligoclases bonded to TIO show remarkable similarities to those in low albite, whereas 0,\(2) (bonded to 1'20 and T2m) is like that in high albite. Aluminum occupancy is, of course, the major factor governing individual 1'-0 bond lengths in feldspars, although the importance of linkage (i.e., Si-OSi or Si-O-Al) is clearly evidenced in plots of mean T-O distances 1)8. individual T-O bond lengths. The small differences in T-O-T angles for a given oxygen atorn amongst the four sodic plagioclases are inversely related to mean Al content of the two T sites. Although low albite (AI: Si = 1: 3) is ordered and high albite disordered with respect to Al/Si and the two low oligoclases have different AI: Si ratios (1.16: 2.84 and 1.28: 2.72) with partly disordered AljSi distributions, it appears that the lattice parameters b, c, iX, iX*, y, y* and 20131 20131 vary linearly with the diiierence in the Al contents of the '1\0 and TIm sites (where Ahlin = Ah,o = Ah,m).
Antimicrobial and Anticancer Activity of Some Microalgae species

Algae are known to produce a wide variety of bioactive secondary metabolites and several compounds have been derived from them with potential for use in the development of new pharmaceutical agents. In this study Chlorella vulgaris, Nannochloropsis oculata and Amphora coffeaeformis were examined for their antimicrobial activity. Methanol extracts of the selected algae were assayed for antimicrobial activity against Pseudomonas aeruginosa, Proteus vulgaris and Escherichia coli as Gram negative bacteria and Staphylococcus aureus, Bacillus subtilis and Streptococcus mutans as Gram positive bacteria. The used fungi were Aspregillus niger, Penicillium expansum and Syncephalastrum racemosum and one examined yeast was Candida albicans. Results indicated that Nannochloropsis oculata methanol crude extract showed the highest activity against bacteria while Chlorella vulgaris methanol crude extract showing the highest activity against fungi and yeast. Moreover, the crude extracts obtained were assayed for cytotoxicity against human Hepatocellular cancer cell line. The active compound was identified by the GC-mass.
Epoxy/graphene nanocomposites – processing and properties: a review

Graphene has recently attracted significant academic and industrial interest because of its excellent performance in mechanical, electrical and thermal applications. Graphene can significantly improve physical properties of epoxy at extremely small loading when incorporated appropriately. Herein, the structure, preparation and properties of epoxy/graphene nanocomposites are reviewed in general, along with detailed examples drawn from the key scientific literature. The modification of graphene and the utilization of these materials in the fabrication of nanocomposites with different processing methods have been explored. This review has been focused on the processing methods and mechanical, electrical, thermal, and fire retardant properties of the nanocomposites. The synergic effects of graphene and other fillers in epoxy matrix have been summarised as well.
TURBULENT RESISTANCE OF COMPLEX BED STRUCTURES

The influence of complex packing geometry on its frictional/hydrodynamic resistance was investigated both experimentally and theoretically. The complex bed structures were modelled using the cubic packing of spheres and different number of thin bands inserted between the spheres. The turbulent flow resistance of the model systems was determined experimentally on the basis of pressure drop and air flow rate measurements. In the theoretical approach these systems were regarded as compositions of two Representative Elementary Units (REU's) which contribute to the overall pressure drop within the apparatus. The values of the overall coefficient f0 , characterising resistance of the complex geometry structures were correlated with the values of the local coefficients fi , describing resistance of the particular REU*s. The latter ones were independently estimated using the Computational Fluid Dynamics (CFD) code.
The functionalised hexa-peri-hexabenzocoronenes by Sonogashira coupling method to modify the columnar mesophase behaviour

In this paper, we present a series of different thermotropic discotic columnar liquid crystalline forms of mono-substituted functionalised hexabenzocoronene (HBC) carrying five alkyl chains. Using the Sonogashira coupling reaction, 1-ethynyl-4-alkylbenzene, 1-ethynyl-4-alkoxybenzene, and alkyl-4-ethynyl benzoate groups were introduced into mono-bromohexabenzocoronenes to obtain compounds 5–7. These compounds obtained were characterised by 1H and 13C-NMR, UV-Vis, and MALDI-MS spectrometry. The thermotropic liquid crystalline (LC) properties of the compounds were investigated by polarising optical microscopy (POM), differential scanning calorimetry (DSC), and powder X-ray diffractometry (XRD).
A Systematic Exploration of Nickel–Pyrazolinato Chemistry with Alkali Metals: New Cages From Serendipitous Assembly

The preparation and properties of fourteen novel paramagnetic [Ni I I x ] aggregates bridged by pivalate, pyrazolinolate and in most cases hydroxide are reported. A rich structural diversity has been achieved by changing the nature of the alkali of the base used during the synthesis, leading to the nuclearities [Ni I I 4 Na I 4 ] (2, 3, 4), [Ni I I 5 -Na I 4 ] (5, 6, 7), [Ni I I 5 Li I 6 ] (8), [Ni I I 8 M I 2 ] (M = K (9, 10), Rb (11, 12), Cs (13, 14) and [Ni I I 8 ] (15). All compounds have been characterised by single-crystal X-ray diffraction; however, full crystallographic details are given only for the representative molecules [Ni 4 Na 4 (fpo) 4 (Piv) 8 (Hpiv) 8 ] (2), [Ni 5 Na 4 (OH) 2 (mpo) 4 (piv) 8 (Hpiv) 2 (MeCN) 2 ] (5), [Ni 5 Li 6 (OH) 2 (fpo) 2 (piv) 1 2 (Hpiv) 4 ] (8), [Ni 8 K 2 (OH) 4 (ppo) 4 (piv) 1 0 (Hppo) 2 (Hpiv) 2 (MeCN) 2 ] (9), [Ni 8 Rb 2 (OH) 4 (ppo) 4 (piv) 1 0 (Hppo) 2 (Hpiv) 2 (MeCN) 2 ] (11), [Ni 8 Cs 2 (OH) 4 (ppo) 4 (piv) 1 0 (Hppo) 2 (Hpiv) 2 (MeCN) 2 ] (13) and [Ni 8 (OH) 4 (mpo) 2 (PhCH 2 CO 2 ) 1 0 (Hmpo) 8 ] (15). Variable-temperature bulk magnetisation measurements have been performed for each type of complex. The [Ni I I 4 Na I 4 ] clusters show intramolecular antiferromagnetic coupling and a spin ground state of S = 0. Complexes of the type [Ni I I 5 Na I 4 ] also display antiferromagnetic superexchange, leading to an S = 1 spin ground state. The molecule with nuclearity [Ni I I 5 Li I 6 ], in contrast, exhibits ferromagnetic interactions, resulting in the presence of low energy states with high multiplicity, and a spin ground state S > 1. The [Ni I I 8 M I 2 ] and [Ni I I 8 ] clusters have the same topology of spin carriers, which display predominantly antiferromagnetic interactions to yield a diamagnetic ground state. The coupling within these octanuclear Ni" clusters is rationalised in terms of the nature of the Ni-O-Ni angles within the core.
DIFFERENTIAL SCANNING CALORIMETRY (DSC) STUDIES ON THE STRUCTURES OF WATER‐ETHANOL MIXTURES AND AGED WHISKEY

DSC measurements of water-ethanol mixture in various ethanol concentrations were made in the temperature range from -160°C to +10°C. In the entire concentration range, eight peaks (peaks 1–8) were observed. The heat of every peak (J/g) remarkably changed at 40(V/V)% and 60% ethanol concentrations. At 40% ethanol concentration, the heat of peak 3 (endotherm at -58°C) was at its maximum, while the heat of peak 6 (exotherm at -100°C) was at its minimum. The melting point of ethanol in the mixture was -74°C when the concentration was below 40%, and -62°C when the concentration was above 40%. At 60%, the heats of peak 2 (exotherm at -52°C) and peak 6 were at their maxima. It is, therefore, considered that structural alterations of the mixture occur at 40% and 60%. Peak 3 was ascribed to the melting of strongly-interacted water and ethanol. Similar thermogram patterns were obtamed by the DSC measurements of barley malt whiskey aged for 7 yr in a new oak barrel which was burnt brown and had previously been treated with sherry. However, by comparing the heat of peak 3 of whiskey with that of the mixture, it was known that the interaction between water and ethanol in the aged whiskey was more stronger than that in the water-ethanol mixture.
Evaluation of zearalenone, α-zearalenol, β-zearalenol, zearalenone 4-sulfate and β-zearalenol 4-glucoside levels during the ensiling process

Zearalenone-producing Fusarium species can contaminate maize before ensiling and cause reproductive problems in animals. Suspect feeds are only routinely analysed for zearalenone (ZEA), not considering other oestrogenic metabolites or masked derivatives. The aims of the present study were to monitor the levels of ZEA, α-zearalenol (α-ZOL), β-zearalenol (β-ZOL), zearalenone-4-sulfate (ZEA-4S) and β-zearalenol-4-glucoside (β-ZOL-4G) in artificially contaminated maize silage and determine the effect of the ensiling process on these toxins. A laboratory silo model was designed using polystyrene bags filled with previously contaminated chopped whole-plant maize, stored in a dry and cool room and sampled at days 7, 45, 90, 120 and 127. ZEA, α-ZOL, β-ZOL, ZEA-4S and β-ZOL-4G levels were quantified by liquid chromatography – tandem mass spectrometry. Chemical and physical analysis indicated silage maintained good quality in all stages. pH was reduced favourably (P<0.05) from 4.69 to 3.80 during the preservation s.
Highly Efficient Formylation of Alcohols, Thiols and Aniline Derivatives by a Heterogeneous (HCOOH/SiO 2 ) System under Microwave Irradiation and Solvent-free Conditions

A simple, rapid and efficient microwave-assisted procedure for the formylation of aniline derivatives and alcohols, using a heterogeneous (HCOOH/SiO2) system under solvent-free conditions is reported. The method is applied to a set of amines, alcohols and thiols and short reaction times (<10 min) with high yields are reported. This protocol introduces a practical and viable green technology of solvent-free and catalyst-free reactions.
Intramolecular vibrational redistribution and energy relaxation in solution: A molecular dynamics approachPresented at the annual meeting of the Deutsche Bunsen-Gesellschaft für Physikalische Chemie, Stuttgart, May 24–26, 2001.

Recent IR-pump/UV-probe investigations on the intramolecular and intermolecular vibrational energy flow for CH2I2 dissolved in CDCl3 are complemented by classical molecular dynamics simulations. Direct nonequilibrium molecular dynamics simulation is able to reproduce significant features of the energy gain and loss in Franck–Condon-active CI2 stretch modes as observed via the UV-probe pulse. A key finding of our simulations is the fact that most of the excess energy deposited by the IR-pump pulse is dissipated into the solvent via the CH-mode of lowest frequency (CH2 rocking vibration) while the mode of lowest frequency (CI2 bending) is merely a spectator in the overall process of energy redistribution and relaxation.
Ruthenium-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid in Alcohols

Catalytic hydrogenation of CO2 to formic acid with the (solvento)metal hydride complex, TpRu(PPh3)(CH3CN)H [Tp = hydrotris(pyrazolyl)borate], in various alcohols was studied. High-pressure NMR monitoring of the catalytic reaction in non-acidic methanol shows that the observable intermediate is a formate complex resulting from CO2 insertion into the Ru−H bond and is stabilized by the hydrogen-bonding interaction between the formato ligand and a methanol molecule. However, in the case of the acidic alcohol, CF3CH2OH, the observable intermediates are [TpRu(PPh3)(CH3CN)2]+CF3CH2O− and the alkyl carbonate complex, TpRu(PPh3)(η2-O2COCH2CF3), which are formed by the reaction of CO2 with the alkoxide species, TpRu(PPh3)(CH3CN)(OCH2CF3), generated by a very facile reaction between TpRu(PPh3)(CH3CN)H and CF3CH2OH. We propose that the productive catalytic cycles of the reactions conducted in a variety of alcohols are similar to the one we formulated for the catalytic hydrogenation of CO2 in hydrous THF. The formic acid is produced by the transfer of a hydride and a proton from the transient alcohol hydride intermediate, TpRu(PPh3)(ROH)H, to an approaching CO2 molecule. The activity of TpRu(PPh3)(CH3CN)H is higher in CF3CH2OH than in methanol and other non-acidic alcohols and it is probably due to the enhanced electrophilicity of the carbon atom of CO2, which results from the strong interaction between the proton of the highly acidic alcohol in TpRu(PPh3)(CF3CH2OH)H and an oxygen atom of CO2. The electrophilic carbon atom of CO2 could in turn abstract the hydride from Ru−H in a more facile manner. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)
Treatment of carbon cloth anodes for improving power generation in a dual-chamber microbial fuel cell

BACKGROUND: For a microbial fuel cell (MFC), the anode material plays a crucial role in power output. RESULTS: A dual-chamber MFC was constructed using carbon cloth (CC) anodes treated by concentrated nitric acid (CC-A) and heated in a muffle furnace (CC-H), respectively. The experiment results showed that the stable maximum voltages were 0.42–0.46 V for CC, 0.52–0.58 V for CC-A and 0.80 V for CC-H under the condition of a 1000 Ω external resistance, which were much higher than those reported in the literature so far. Moreover, the maximum power density of the CC-H anode (687 mW m−2) was larger than for the CC-A anode (480 mW m−2) and the CC anode (333 mW m−2). Electrochemical impedance spectroscopy (EIS) results revealed that the internal resistance was 251 Ω for CC anode, 202 Ω for CC-A anode and 162 Ω for CC-H anode. Scanning electron microscopy (SEM) results indicated that the increase of power generation was attributed to the increase of bacteria counts attached to anodes. The power output of the MFC increased along with the increase of the N1s/C1s ratio, which was proved by X-ray photoelectron spectroscopy (XPS) analysis. CONCLUSIONS: Carbon cloth anodes treated by concentrated nitric acid and high temperature resulted in improved power generation by a microbiol fuel cell. © 2012 Society of Chemical Industry
Application of the Generalized Kinetic Ising Model to the Kinetics of Protein Folding

The kinetic Ising model in the mean field approximation has been applied to study the equilibrium and kinetic behaviors of protein folding-unfolding. Thermodynamics and kinetics of protein folding-unfolding are related by an elementary process of folding unfolding of peptide bonds. As a demonstration, we analyze, using the presented theory, the equilibrium and kinetics properties of Leu94Val mutant of horse cyt. c (Biochemistry 35, 5538 (1996). ) and several characteristic properties are deduced using our theoretical model.
Progress in Design of Biodegradable Polymer‐Based Microspheres for Parenteral Controlled Delivery of Therapeutic Peptide/Protein

Microspheres prepared from biodegradable polymers are widely recognized for controlled drug delivery following parenteral administration. Polyester polymers such as poly(lactic acid) (PLA), poly(glycolic acid) (PGA), and their copolymer poly(lactic acid-co-glycolic acid) (PLGA) are used routinely for the preparation of injectable microspheres due to their biocompatibility, controlled biodegradability, and no toxicity of degradation products. This article focuses on investigations made progressively on the design of injectable peptide/protein-loaded PLGA microspheres Keywords: microspheres; poly(lactic acid-co-glycolic acid) (PLGA); parenteral administration; biocompatibility
Linguistic Intuitions in Context: a Defense of Nonskeptical Pure Invariantism

Epistemic invariantism is the view that the truth conditions of knowledge ascriptions don’t vary across contexts. Epistemic purism is the view that purely practical factors can’t directly affect the strength of your epistemic position. The combination of purism and invariantism, pure invariantism, is the received view in contemporary epistemology. It has lately been criticized by contextualists, who deny invariantism, and by impurists, who deny purism. A central charge against pure invariantism is that it poorly accommodates linguistic intuitions about certain cases. In this paper I develop a new response to this charge. I propose that pure invariantists can explain the relevant linguistic intuitions on the grounds that they track the propriety of indirect speech acts, in particular indirect re-