Ab initio Simulation of Optical Limiting: The Case of Metal-Free Phthalocyanine

We present a fully ab initio, non-perturbative description of the optical limiting properties of a metal-free phthalocyanine, by simulating the effects of a broadband electric field of increasing intensity. The results confirm reverse saturable absorption as leading mechanism for optical limiting phenomena in this system and reveal that a number of dipole-forbidden excitations are populated by excited-state absorption, at more intense external fields. The excellent agreement with the experimental data supports our approach as a powerful tool to predict optical limiting, in view of applications

IT-induced cognitive biases in intelligence analysis: big data analytics and serious games

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Las polaridades del bienestar psicológico y su respuesta al tratamiento

An increasing number of investigations in the positive psychology area has suggested the benefits of improving well-being and positivity. However, observations from clinical domains raised some concerns on the effectiveness and utility of such interventions, because excessively elevated levels in positive domains could become detrimental and impede flourishing. The aim of this article is to describe these polarities in well-being and to suggest specific therapeutic strategies to promote flourishing and resilience. Well-being therapy (WBT) is a psychotherapeutic technique based on Ryff's conceptual model, that has been developed and tested in a number of randomized controlled trials. The differential technical characteristics and indications of WBT are described, with special reference to the promotion of an individualized and balanced path to achieve optimal human functioning, avoiding the polarities in positive psychological dimensions. Un número creciente de investigaciones en el área de la Psicología positiva sugiere que incrementar el bienestar y la positividad conlleva beneficios. Sin embargo, observaciones del ámbito clínico han suscitado algunas cautelas sobre la efectividad y utilidad de dichas intervenciones ya que niveles excesivamente elevados en los dominios positivos pudieran ser perjudiciales e impide el florecimiento. El objetivo de este artículo es describir estas polaridades en el bienestar y sugerir estrategias terapéuticas para promover el florecimiento y la resiliencia. La terapia del bienestar (TB) es una técnica de psicoterapia, basada en el modelo conceptual de Ryff, que ha sido desarrollada y sometida a prueba en una serie de ensayos clínicos aleatorizados. Se describen las características técnicas diferenciales y las indicaciones de la TB, con especial referencia a la promoción de una vía individualizada y equilibrada para conseguir un funcionamiento humano óptimo, evitando las polaridades en las dimensiones psicológicas positivas

Surface nano-patterning through styrene adsorption on Si(100)

We present an ab initio study of the structural and electronic properties of styrene molecules adsorbed on the dimerized Si(100) surface at different coverages, ranging from the single-molecule to the full monolayer. The adsorption mechanism primarily involves the vinyl group via a [2+2] cycloaddition process that leads to the formation of covalent Si-C bonds and a local surface derelaxation, while it leaves the phenyl group almost unperturbed. The investigation of the functionalized surface as a function of the coverage (e.g. 0.5 -- 1 ML) and of the substrate reconstruction reveals two major effects. The first results from Si dimer-vinyl interaction and concerns the controlled variation of the energy bandgap of the interface. The second is associated to phenyl-phenyl interactions, which gives rise to a regular pattern of electronic wires at surface, stemming from the pi-pi coupling. These findings suggest a rationale for tailoring the surface nano-patterning of the surface, in a controlled way.Comment: 19 pages (preprint), 4 figures, supplementary materia

A first-principles study of self-healing binders for next-generation Si-based lithium-ion batteries

Silicon anodes typically suffer from poor intrinsic conductivity and dramatic volume change during charge/discharge cycles, which hinders their commercialization in high energy density lithium-ion batteries (LiBs). This issue can be alleviated by embedding particles of the active material in an adhesive matrix, such as a polymer binder, that can accommodate large volume changes during lithiation and delithiation. Several research efforts have aimed at enhancing the adhesive, elastic, electrical, and ionic properties of binders for use in silicon anodes. Therefore, stable silicon/polymer interfaces are crucial for the performance of high capacity silicon-based LiBs. In this research, we focused on the definition of the mechanisms that determine the adhesion properties of a couple of recently proposed self-healing polymers, on Si-surfaces. The structural and electronic properties as well as the energetics of boronic acid-doped polyaniline and polyvinyl alcohol monomers absorbed on Si (110) and Si (111) surfaces have been investigated through first-principles calculations based on the density functional theory. We showed that the coabsorption of these two monomers increases the absorption energy and in general improves the adhesion properties of both polymers on both Si-surfaces, especially on the Si (111) facet

Tailoring the electronic properties of silicon with cysteine: A first principle study

We discuss the electronic structure modifications induced on the dihydride-terminated Si(001) surface upon cysteine adsorption by means of ab initio calculations: several stable functionalization schemes are presented, providing different routes for biological recognition, surface nanostructuring, and biomolecular electronics applications. The resulting hybrid systems are discussed and compared in terms of stability, structural, and electronic properties. Based on our results, we propose STM and photoemission experiments to determine unambiguously the adsorption mechanism involved and the attached functional group

Exciton binding energies in carbon nanotubes from two-photon photoluminescence

One- and two-photon luminescence excitation spectroscopy showed a series of distinct excitonic states in single-walled carbon nanotubes. The energy splitting between one- and two-photon-active exciton states of different wavefunction symmetry is the fingerprint of excitonic interactions in carbon nanotubes. We determine exciton binding energies of 0.3-0.4 eV for different nanotubes with diameters between 0.7 and 0.9 nm. Our results, which are supported by ab-initio calculations of the linear and non-linear optical spectra, prove that the elementary optical excitations of carbon nanotubes are strongly Coulomb-correlated, quasi-one dimensionally confined electron-hole pairs, stable even at room temperature. This alters our microscopic understanding of both the electronic structure and the Coulomb interactions in carbon nanotubes, and has direct impact on the optical and transport properties of novel nanotube devices.Comment: 5 pages, 4 figure

Partnering for sustainability in agri-food supply chains: the case of Barilla Sustainable Farming in the Po Valley

This is the final version. Available on open access from Springer via the DOI in this recordAvailability of data and materials: Not applicableThe objective of the paper is to understand the process of designing a multi-stakeholder partnership in the adoption of sustainable innovations in value chains. More specifically, the focus is on the design of feasible types of horizontal agreements and contractual formulas to be implemented in the agri-food supply chain in order to introduce sustainable agricultural practices. To this purpose, the Barilla Sustainable Farming initiative, which is currently in the first phase of designing an MSP, is used as a case study.European Union Horizon 202

Structural and Dynamic Characterization of Li-Ionic Liquid Electrolyte Solutions for Application in Li-Ion Batteries: A Molecular Dynamics Approach

Pyrrolidinium-based (Pyr) ionic liquids (ILs) have been proposed as electrolyte components in lithium-ion batteries (LiBs), mainly due to their higher electrochemical stability and wider electrochemical window. Since they are not naturally electroactive, in order to allow their use in LiBs, it is necessary to mix the ionic liquids with lithium salts (Li). Li-PF6, Li-BF4, and Li-TFSI are among the lithium salts more frequently used in LiBs, and each anion, namely PF6 (hexafluorophosphate), BF4 (tetrafluoroborate), and TFSI (bis(trifluoromethanesulfonyl)azanide), has its own solvation characteristics and interaction profile with the pyrrolidinium ions. The size of Pyr cations, the anion size and symmetry, and cation-anion combinations influence the Li-ion solvation properties. In this work, we used molecular dynamics calculations to achieve a comprehensive view of the role of each cation-anion combination and of different fractions of lithium in the solutions to assess their relative advantage for Li-ion battery applications, by comparing the solvation and structural properties of the systems. This is the most-comprehensive work so far to consider pyrrolidinium-based ILs with different anions and different amounts of Li: from it, we can systematically determine the role of each constituent and its concentration on the structural and dynamic properties of the electrolyte solutions