Description of high-spin restricted open-shell molecules with the Piris natural orbital functional

The Piris Natural Orbital Functional (PNOF) based on a new approach for the two-electron cumulant is considered for the case of high-spin restricted open-shell systems. The theory is applied to the calculation of molecular energies, dipole moments, vertical ionization potentials (IP) and electron a¢ nities (EA) of 10 open-shell molecules. Vertical values of IP and EA have been used to evaluate the hardness. It has been observed that the results obtained using the PNOF method are comparable with the corresponding results obtained using CCSD(T) in case of energies and dipole moments. Best agreement between theory and experiment is achieved by PNOF for EA and hardness values. The calculated PNOF values for the mentioned properties are in good agreement with the available experimental data considering the basis sets used (6-31++G**)

CD30-positive primary cutaneous lymphoproliferative disorders: molecular alterations and targeted therapies

Primary cutaneous CD30-positive T-cell lymphoproliferative disorders are the second most common subgroup of cutaneous T-cell lymphomas. They include two clinically different entities with some overlapping features and borderline cases: lymphomatoid papulosis and primary cutaneous anaplastic large cell lymphoma. Molecular studies of primary cutaneous anaplastic large cell lymphoma reveal an increasing level of heterogeneity that is associated with histological and immunophenotypic features of the cases and their response to specific therapies. Here, we review the most significant genetic, epigenetic and molecular alterations described to date in primary cutaneous CD30-positive T-cell lymphoproliferative disorders, and their potential as therapeutic targets

Diffuse large B-cell lymphomas, not otherwise specified, and emerging entities

Diffuse large B-cell lymphoma (DLBCL) is an aggressive and heterogenous group of diseases and the most common subtype of non-Hodgkin lymphoma. In the past decade, there has been an explosion in molecular profiling that has helped to identify subgroups and shared oncogenic driving mechanisms. Since the 2017 World Health Organization (WHO) classification, additional studies investigating these genomic abnormalities and phenotypic findings have been reported. Here we review these findings in DLBCL and address the proposed changes by the 2022 International Consensus Classification

Yttria-stabilized zirconia/SrTiO_(3) oxide heteroepitaxial interface with symmetry discontinuity

We show that yttria-stabilized zirconia (YSZ) films deposited on structurally dissimilar SrTiO_(3)(110) substrates exhibit two-dimensional layer-by-layer growth. We observed that, up to a thickness of about 15 nm, the square (001) basal plane of the cubic YSZ grows epitaxially on the rectangular (110) crystallographic plane of SrTiO3 substrates, with [110]YSZ(001)//[001]SrTiO_(3)(110) epitaxial relationship. Thus, the heterointerface presents symmetry discontinuity between the YSZ(001) film and the lower surface symmetry SrTiO_(3)(110) substrate. Beyond this specific case, we envisage similar approaches to develop other innovative oxide interfaces showing similar crystal symmetry discontinuities

Modulation strategy to minimize the reactive power in the AC-link of isolated three-port DC-DC converters

[EN] The isolated three-port DC-DC converter is of interest for hybrid energy storage systems due to its advantages of the bidirectional power flow control, step-up and step-down the voltage, and the operation under soft-switching mode. The conventional control of the power flow is carried out using a phase-shift between the voltages at the transformer terminals, which can generate high reactive power due to circulating current on the AC-link of the converter, and high efficiencies only in a limited operating range. To increase the performance over the whole operating range, this work proposes a modulation strategy that extends the soft-switching region and minimizes reactive power. This strategy applies a pulse width on the higher voltage DC port, maintaining traditional square wave modulation on the opposite port. To validate the strategy, results are presented for different power transfer scenarios.[ES] El convertidor CC-CC de tres puertos aislados es de interés para los sistemas de almacenamiento de energía híbridos por su capacidad para controlar los flujos de energía de manera bidireccional, aumentar y disminuir la tensión y la operación con conmutación suave. El control convencional del flujo de energía se realiza aplicando un desfase entre las tensiones a bornes del transformador, lo que puede generar una elevada potencia reactiva debida a la corriente de circulación en el enlace de CA del convertidor, consiguiéndose rendimientos elevados sólo en un rango de operación limitado. Para aumentar el rendimiento en todo el rango de operación, este trabajo propone una estrategia de modulación que extiende la región de conmutación suave y minimiza la potencia reactiva. Esta estrategia aplica un ancho de pulso en el puerto de mayor tensión de CC, manteniendo la modulación tradicional de onda cuadrada en el puerto opuesto. Para validar la estrategia, se presentan resultados para diferentes escenarios de transferencia de potencia.Este trabajo fue soportado por la Secretaría de Ciencia y Técnica de la Universidad Nacional de Río Cuarto, Argentina (SeCyT, UNRC), la Agencia Nacional de Promoción Científica y Tecnológica (FONCyT, Argentina), la Red MEIHAPER CYTED y el proyecto PIN 04/I240 de la Universidad Nacional del Comahue.Troviano, M.; Piris-Botalla, LE.; Oggier, G. (2021). Estrategia de modulación para minimizar la potencia reactiva en el enlace de CA de convertidores CC-CC de tres puertos aislados. Revista Iberoamericana de Automática e Informática industrial. 18(4):347-359. https://doi.org/10.4995/riai.2021.14612OJS347359184Bai, H., Mi, C., 2008. 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Modulation strategy to operate the dual active bridge dc-dc converter under soft switching in the whole operating range. IEEE Transactions on Power Electronics 26 (4), 1228-1236. https://doi.org/10.1109/TPEL.2010.2072966Oggier, G., Garcia, G., Oliva, A., 2013. Analysis of the influence of switching related parameters in the dab converter under soft-switching. Latin American Applied Research 43 (2), 121-129.Oggier, G., Piris-Botalla, L. E., Garcia, G., 2010. Soft-switching analysis for three-port bidirectional dc-dc converters. In: Industry Applications Conference. INDUSCON 9th IEEE/IAS. pp. 1-6. https://doi.org/10.1109/INDUSCON.2010.5740014Piris-Botalla, L., Oggier, G., Airabella, A., Garcia, G., 2012. Analysis and evaluation of power switch losses for three-port bidirectional dc-dc converter. In: International Conference on Industrial Technology (ICIT), 2012 IEEE. pp. 950-955. https://doi.org/10.1109/ICIT.2012.6210061Piris-Botalla, L., Oggier, G., Airabella, A., Garcia, G., 2013. Power losses evaluation of a bidirectional three-port dc-dc converter for hybrid electric system. International Journal of Electrical Power and Energy Systems (58), 1-8. https://doi.org/10.1016/j.ijepes.2013.12.021Piris Botalla, L., Oggier, G., Garrido, D., Garcia, G., 2016. Auxiliary inductances design of a bidirectional three-port dc-dc converter. IEEE Latin America Transactions 14 (6), 2582-2587. https://doi.org/10.1109/TLA.2016.7555222Piris-Botalla, L., Oggier, G. G., Airabella, A. M., García, G. O., 2016. Extending the soft-switching operating range of a bidirectional three-port dc-dc converter. Revista Iberoamericana de Autom'atica e Inform'atica Industrial 13 (1), 127-134. https://doi.org/10.1016/j.riai.2015.04.007Piris-Botalla, L., Oggier, G. G., Garcia, G. O., 2017. Extending the power transfer capability of a three-port dc-dc converter for hybrid energy storage systems. IET Power Electronics 10 (13), 1687-1697. https://doi.org/10.1049/iet-pel.2016.0422Purgat, P., Bandyopadhyay, S., Qin, Z., Bauer, P. G., 2020. Zero voltage switching criteria of triple active bridge converter. IEEE Transactions on Power Electronics, 1-1. https://doi.org/10.1109/TPEL.2020.3027785Saadatizadeh, Z., Babaei, E., Blaabjerg, F., Cecati, C., 2021. Three-port high step-up and high step-down dc-dc converter with zero input current ripple. IEEE Transactions on Power Electronics 36 (2), 1804-1813. https://doi.org/10.1109/TPEL.2020.3007959Sharma, A., Sharma, S., 2019. Review of power electronics in vehicle-to-grid systems. Journal of Energy Storage 21, 337-361. https://doi.org/10.1016/j.est.2018.11.022Sun, Y., Pei, W., Jia, D., Zhang, G., Wang, H., Zhao, L., Feng, Z., 2020. Application of integrated energy storage system in wind power fluctuation mitigation. Journal of Energy Storage 32 (101835). https://doi.org/10.1016/j.est.2020.101835Tao, H., Duarte, J., Hendrix, M., 2008a. 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Organizational perceptions of e-commerce: Re-assessing the benefits

This paper reports on preliminary findings from a wider and more in-depth study of six traditional organizations from different sectors that have successfully introduced e-commerce initiatives. The research adopted a case study approach, within which a questionnaire, identifying 16 generic benefits synthesized from the literature, was administered. The organizations were also asked to characterize whether e-commerce was strategic for them or not. The findings suggest that those organizations that perceived e-commerce to be strategic tended to consider intangible benefits as more important than tangible benefits, indicating perhaps a move away from the traditional view of e-commerce as a marketing driver to increase or create sales. Those organizations perceiving e-commerce as non-strategic rated the tangible benefits in much the same way as the strategic organizations, but rated the intangibles lower. Also it was found that e-commerce was important as a communication tool, not only with customers, as might be expected, but also with staff within the organization. The value of intra-organizational e-commerce was also found to be important, perhaps more than previously thought, as was its use in communicating and disseminating knowledge. The findings also reflect the importance of the sector and environment of the organization in determining their perceptions of e-commerce

Nonlocal spin transport based on a half-metallic ferromagnet

Quantum Matter and Optic

FAS system deregulation in T-cell lymphoblastic lymphoma

The acquisition of resistance towards FAS-mediated apoptosis may be required for tumor formation. Tumors from various histological origins exhibit FAS mutations, the most frequent being hematological malignancies. However, data regarding FAS mutations or FAS signaling alterations are still lacking in precursor T-cell lymphoblastic lymphomas (T-LBLs). The available data on acute lymphoblastic leukemia, of precursor origin as well, indicate a low frequency of FAS mutations but often report a serious reduction in FAS-mediated apoptosis as well as chemoresistance, thus suggesting the occurrence of mechanisms able to deregulate the FAS signaling pathway, different from FAS mutation. Our aim at this study was to determine whether FAS-mediated apoptotic signaling is compromised in human T-LBL samples and the mechanisms involved. This study on 26 T-LBL samples confirms that the FAS system is impaired to a wide extent in these tumors, with 57.7% of the cases presenting any alteration of the pathway. A variety of mechanisms seems to be involved in such alteration, in order of frequency the downregulation of FAS, the deregulation of other members of the pathway and the occurrence of mutations at FAS. Considering these results together, it seems plausible to think of a cumulative effect of several alterations in each T-LBL, which in turn may result in FAS/FASLG system deregulation. Since defective FAS signaling may render the T-LBL tumor cells resistant to apoptotic cell death, the correct prognosis, diagnosis and thus the success of anticancer therapy may require such an in-depth knowledge of the complete scenario of FAS-signaling alterations.S

Second-Row Transition-Metal Doping of (Zn i S i ), i = 12, 16 Nanoclusters: Structural and Magnetic Properties

Abstract: TM@Zn i S i nanoclusters have been characterized by means of the Density Functional Theory, in which Transition Metal (TM) stands from Y to Cd, and i = 12 and 16. These two nanoclusters have been chosen owing to their highly spheroidal shape which allow for favored endohedral structures as compared to other nanoclusters. Doping with TM is chosen due to their magnetic properties. In similar cluster-assembled materials, these magnetic properties are related to the Transition Metal-Transition Metal (TM-TM) distances. At this point, endohedral doping presents a clear advantage over substitutional or exohedral doping, since in the cluster-assembled materials, these TM would occupy the well-fixed center of the cluster, providing in this way a better TM-TM distance control to experimentalists. In addition to endohedral compounds, surface structures and the TS's connecting both isomers have been characterized. In this way the kinetic and thermal stability of endohedral nanoclusters is predicted. We anticipate that silver and cadmium endohedrally doped nanoclusters have the longest life-times. This is due to the weak interaction of these metals with the cage, in contrast to the remaining cases where the TM covalently bond to a region of the cage. The open-shell electronic structure of Ag provides magnetic properties to Ag@Zn i S i clusters. Therefore, we have further characterized (Ag@Zn 12 S 12 ) 2 and (Ag@Zn 16 S 16 ) 2 dimers both in the ferromagnetic and antiferromagnetic state, in order to calculate the corresponding magnetic exchange coupling constant, J