Impact noise and the equal energy hypothesis

The equal energy hypothesis (EEH) was evaluated over a limited range of conditions by exposing four groups of chinchillas to impact noise (200-ms B duration) presented at a fixed rate of four impacts per second. The intensity of the impacts (107-125 dB peak SPL) and the duration (120-1.87 h) of the four exposure conditions were counterbalanced so that the four groups received the same total energy. The traumatic power of the exposures was assessed by measuring the threshold shift of the auditory evoked response and the amount of hair cell loss. Exposure between 107 and 119 dB were consistent with the EEH in that they produced roughly the same amount of permanent threshold shift (less than 20 dB) and hair cell loss (less than 20%). However, the 125-dB exposure produced substantially more threshold shift and hair cell loss than the three lower intensities. Thus, the EEH may be applicable only at lower impact intensities; above a "critical intensity" the amount of damage increases significantly.     

Ligand dynamics and reactivity in trimetallic clusters

The general relationships between trinuclear cluster reactivity and the ligand dynamical processes in these systems are explored. Three specific mechanistic studies are presented: (1) the rate and stereochemistry of ligand addition to ₃-imidoyl complexes, (2) the factors influencing the rate of carbon-hydrogen bond activation in ₃-alkyne complexes, and (3) the origin of anomalously large kinetic deuterium isotope effect in metal to ligand and ligand to metal hydrogen transfer in trinuclear and binuclear complexes. In all three cases, the current state of the mechanistic studies are summarized and the possible rate of specific ligand dynamical processes in controlling the mechanism are put forth.     

Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease

The 3CL-Protease appears to be a very promising medicinal target to develop anti-SARS-CoV-2 agents. The availability of resolved structures allows structure-based computational approaches to be carried out even though the lack of known inhibitors prevents a proper validation of the performed simulations. The innovative idea of the study is to exploit known inhibitors of SARS-CoV 3CL-Pro as a training set to perform and validate multiple virtual screening campaigns. Docking simulations using four different programs (Fred, Glide, LiGen, and PLANTS) were performed investigating the role of both multiple binding modes (by binding space) and multiple isomers/states (by developing the corresponding isomeric space). The computed docking scores were used to develop consensus models, which allow an in-depth comparison of the resulting performances. On average, the reached performances revealed the different sensitivity to isomeric differences and multiple binding modes between the four docking engines. In detail, Glide and LiGen are the tools that best benefit from isomeric and binding space, respectively, while Fred is the most insensitive program. The obtained results emphasize the fruitful role of combining various docking tools to optimize the predictive performances. Taken together, the performed simulations allowed the rational development of highly performing virtual screening workflows, which could be further optimized by considering different 3CL-Pro structures and, more importantly, by including true SARS-CoV-2 3CL-Pro inhibitors (as learning set) when available.     

Multiresolution information measures applied to speech recognition

Considerable advances in automatic speech recognition have been made in the last decades, thanks specially to the use of hidden Markov models. In the field of speech signal analysis, different techniques have been developed. However, deterioration in the performance of the speech recognizers has been observed when they are trained with clean signal and tested with noisy signals. This is still an open problem in this field. Continuous multiresolution entropy has been shown to be robust to additive noise in applications to different physiological signals. In previous works we have included Shannon and Tsallis entropies, and their corresponding divergences, in different speech analysis and recognition systems. In this paper we present an extension of the continuous multiresolution entropy to different divergences and we propose them as new dimensions for the pre-processing stage of a speech recognition system. This approach takes into account information about changes in the dynamics of speech signal at different scales. The methods proposed here are tested with speech signals corrupted with babble and white noise. Their performance is compared with classical mel cepstral parametrization. The results suggest that these continuous multiresolution entropy related measures provide valuable information to the speech recognition system and that they could be considered to be included as an extra component in the pre-processing stage.     

Charge carrier mobility and concentration as a function of composition in AgPO3-AgI glasses

Conductivity data of the xAgI(1 - x)AgPO(3) system (0 ≤ x ≤ 0.5) were collected in the liquid and glassy states. The difference in the dependence of ionic conductivity on temperature below and above their glass transition temperatures (T(g)) is interpreted by a discontinuity in the charge carrier's mobility mechanisms. Charge carrier displacement occurs through an activated mechanism below T(g) and through a Vogel-Fulcher-Tammann-Hesse mechanism above this temperature. Fitting conductivity data with the proposed model allows one to determine separately the enthalpies of charge carrier formation and migration. For the five investigated compositions, the enthalpy of charge carrier formation is found to decrease, with x, from 0.86 to 0.2 eV, while the migration enthalpy remains constant at ≈0.14 eV. Based on these values, the charge carrier mobility and concentration in the glassy state can then be calculated. Mobility values at room temperature (≈10(-4) cm(2) V(-1) s(-1)) do not vary significantly with the AgI content and are in good agreement with those previously measured by the Hall-effect technique. The observed increase in ionic conductivity with x would thus only be due to an increase in the effective charge carrier concentration. Considering AgI as a weak electrolyte, the change in the effective charge carrier concentration is justified and is correlated to the partial free energy of silver iodide forming a regular solution with AgPO(3).     

Proceedings of the conference on organic chemistry at clusters and surfaces

The Proceedings of the Conference on Organic Chemistry at Clusters and Surfaces will comprise Volume 3, Number 3 (September 1992); Volume 3, Number 4 (December 1992); and Volume 4, Number 1 (March 1993).     

Curie temperature of Ni−Fe alloys in the region (24÷35)% Ni from Mössbauer experiments

Summary The ferromagnetic-transition temperatureT _c of carefully homogeneized Ni−Fe alloys has been determined by means of M?ssbauer transmission experiments down to liquid-nitrogen temperature, for Ni contents ranging between 24% and 35% (atomic). The results show thatT _c decreases rapidly with decreasing Ni concentration, according to a nonlinear behaviour different from the linear one usually observed in other Ni alloys. The present data agree with the ones of other authors, but differ from other data probably obtained in less homogeneized samples.

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Riassunto La temperatura di transizione ferromagneticaT _c di leghe Fe−Ni preparate in laboratorio con cura particolare per garantire l'omogeneità è stata misurata mediante misure M?ssbauer fino alla temperatura dell'azoto liquido per concentrazioni di Ni variabili tra 24 e 35% (atomico). I risultati mostrano cheT _c è una funzione rapidamente decrescente al diminuire della concentrazione di Ni con un andamento non lineare caratteristico di tali leghe e diverso da quello lineare osservato su altre leghe di Ni. I dati ottenuti sono in accordo con quelli di altri autori, ma differiscono da altri risultati probabilmente ottenuti su campioni non sufficientemente omogenei.

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Реэюме Проводится иэмерение температуры ферромагнитного переходаT _c в сплавах Ni−Fe с контролируемой однородностъю. Иэмерения проводятся с помощъю мессбауэровских экспериментов при температурах вплоть до температуры жидкого азота и для концентраций никеля в области от 24 до 35 атомных процентов. Полученные результаты показывают, чтоT _c уменьшается быстро с уменьшением концентрации Ni, согласно нелинейному поведению, которое отлично от линейного поведения, обычно наблюдаемого в других сплавах никеля. Полученные данные согласуются с даннымн других авторов, но отличаются от других данных, которые, вероятно, получены на менее однородных образцах.

     

Solution structures and dynamic behaviour of some iron chalcogen derivatives

Summary ¹³C-n.m.r. spectra of (-SR)₂Fe₂(CO)₆, (-SR)₂Fe₂(CO)₅P(n-Bu)₃ and (-X)₂Fe₂(CO)₆ (X=S or Se) show that the solid state structure is maintained in solution. N.m.r. evidence indicates that two isomeric species, not separable by means of the usual physicochemical methods, are present for (-SPh)₂Fe₂(CO)₆ with an overwhelming predominance of theanti form. The phosphine substitutes a COtrans to the iron-iron bond. For any of the iron chalcogen derivatives examined, variable temperature¹³C-n.m.r. spectra show that carbonyl exchange occur in one step. The energy barrier for the exchange of carbon monoxide in the phosphine derivative is lower than that in the unsubstituted complex.     

Correlation between carbon nanotube microstructure and their catalytic efficiency towards the p-coumaric acid degradation

Pristine and annealed multi-walled C nanotubes are preliminarily tested as catalysts towards the degradation of p-coumaric acid with better performances than the widely used activated carbon. In order to clarify the origin of their different catalytic efficiency, the samples are analysed by means of high-resolution transmission electron microscopy, X-ray photoemission, reflection electron energy loss and micro-Raman spectroscopy. Chemical composition, mass density, bonding configurations and threefold- to fourfold-coordinated carbon bonding ratios are determined. The comparative discussion of the results obtained leads to attribute the higher catalytic activity of the pristine nanotubes to their larger sp²/sp³ carbon bonding fraction and greater amount of oxygen containing functional groups.