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We present a new method to synthesize bulk indium nitride by means of a simple solid-state chemical reaction carried out under hydrostatic high pressure/high temperature conditions in a multi-anvil apparatus, not involving gases or solvents during the process. The reaction occurs between the binary oxide $In_2O_3$ and the highly reactive $Li_3N$ as nitrogen source, in powder form. The formation of the hexagonal phase of InN, occurring at 350 {\deg}C and P $\geq$ 3 GPa, was successfully confirmed by powder X-ray diffraction, with the presence of $Li_2O$ as unique byproduct. A simple washing process in weak acidic solution followed by centrifugation, allowed to obtain pure InN polycrystalline powders as precipitate. With an analogous procedure it was possible to obtain pure bulk GaN, from $Ga_2O_3$ and $Li_3N$ at T $\geq$ 600{\deg}C and P $\geq$ 2.5 GPa. These results point out, particularly for InN, a clean, and innovative way to produce significant quantities of one of the most promising nitrides in the field of electronics and energy technologies., Comment: Under revision in a peer-review journal

Multiferroics, showing the coexistence of two or more ferroic orderings at room temperature, could harness a revolution in multifunctional devices. However, most of the multiferroic compounds known to date are not magnetically and electrically ordered at ambient conditions, so the discovery of new materials is pivotal to allow the development of the field. In this work, we show that BaFe2O4 is a previously unrecognized room temperature multiferroic. X-ray and neutron diffraction allowed to reveal the polar crystal structure of the compound as well as its antiferromagnetic behavior, confirmed by bulk magnetometry characterizations. Piezo force microscopy and electrical measurements show the polarization to be switchable by the application of an external field, while symmetry analysis and calculations based on density functional theory reveal the improper nature of the ferroelectric component. Considering the present findings, we propose BaFe2O4 as a Bi- and Pb-free model for the search of new advanced multiferroic materials.

Copper-doped antimony selenide (Cu-doped Sb

Multiferroics, showing the coexistence of two or more ferroic orderings at room temperature, could harness a revolution in multifunctional devices. However, most of the multiferroic compounds known to date are not magnetically and electrically ordered at ambient conditions, so the discovery of new materials is pivotal to allow the development of the field. In this work, we show that BaFe

Background The human taste experience is the result of five basic taste qualities, namely sweet, salty, bitter, sour and umami. Sweet, bitter, and umami are mediated by G protein-coupled receptors (GPCRs), whereas sour and salt are modulated by specialized membrane channels. Taste perception starts with the interaction between a taste-active molecule (substance) and a specialized receptor located on the taste buds at the level of the cell membrane. Once the interaction has occurred, taste receptor cells are able to transduce the information content of the chemical stimulus into nerve signals directly to the brain. Therefore, the receptor-mediated recognition of taste molecules is the first episode leading to taste perception. Scope and approach In this review, we provide a complete overview of in silico molecular modeling techniques applied to the study of umami, sweet, and bitter taste receptors. Structure-based computational tools, usually applied to investigate the binding mode of bioactive molecules into their targets and to rationally design new drug molecules, are proven equally useful in the field of chemical senses to shed light on the molecular acknowledgment of tastants. Key findings and conclusions The recent computational advancements in the taste research field, and particularly the computation-driven investigations of the tastant-receptor binding, provided a better understanding of the molecular mechanisms underlying food tastants’ sensing and could have an impressive contribution to the identification of new taste modulators in the future.

According to Eurostat, the EU production of chemicals hazardous to health reached 211 million tonnes in 2019. Thus, the possibility that some of these chemical compounds interact negatively with the human endocrine system has received, especially in the last decade, considerable attention from the scientific community. It is obvious that given the large number of chemical compounds it is impossible to use in vitro/in vivo tests for identifying all the possible toxic interactions of these chemicals and their metabolites. In addition, the poor availability of highly curated databases from which to retrieve and download the chemical, structure, and regulative information about all food contact chemicals has delayed the application of in silico methods. To overcome these problems, in this study we use robust computational approaches, based on a combination of highly curated databases and molecular docking, in order to screen all food contact chemicals against the nuclear receptor family in a cost and time-effective manner.

The umami taste receptor is a heterodimer composed of two members of the T1R taste receptor family: T1R1 (taste receptor type 1 member 1) and T1R3 (taste receptor type 1 member 3). Taste receptor T1R1-T1R3 can be activated, or modulated, by binding to several natural ligands, such as L-glutamate, inosine-5'-monophosphate (IMP), and guanosine-5'-monophosphate (GMP). Because no structure of the umami taste receptor has been solved until now, in silico techniques, such as homology modelling, molecular docking, and molecular dynamics (MD) simulations, are used to generate a 3D structure model of this receptor and to understand its molecular mechanisms. The purpose of this chapter is to highlight how computational methods can provide a better deciphering of the mechanisms of action of umami ligands in activating the umami taste receptors leading to advancements in the taste research field.

Humans, but also animals, are exposed to chemicals in everyday life. Many of these compounds are present in our food as food contact chemicals (FCCs), naturally occurring (toxins produced by plants), intentionally added (food additives, flavourings) or unintentionally added (pesticides, bisphenols, polychlorinated biphenyls). It is well-known that some of them can act as endocrine-disrupting chemicals (EDCs), which can interfere with the endocrine systems mainly by acting through their interaction with nuclear receptors (NRs). NRs are a superfamily constitute of 48 ligand-regulated transcription factors that are expressed in the animal kingdom and are essential for cell signalling, survival and proliferation. Thus, the alteration of nuclear receptor pathways is correlated to a large number of pathologies. Given the high number of EDCs we are exposed to, it is fundamental to test the endocrine disruptor properties of FCCs with alternative methods to animal testing. In this chapter, we focus our attention on the most common in vitro bioassays and in silico analysis as methods that can consider different endpoints of the NR pathway.

The umami taste receptor is a heterodimer composed of two members of the T1R taste receptor family: T1R1 (taste receptor type 1 member 1) and T1R3 (taste receptor type 1 member 3). Taste receptor T1R1-T1R3 can be activated, or modulated, by binding to several natural ligands, such as L-glutamate, inosine-5'-monophosphate (IMP), and guanosine-5'-monophosphate (GMP). Because no structure of the umami taste receptor has been solved until now, in silico techniques, such as homology modelling, molecular docking, and molecular dynamics (MD) simulations, are used to generate a 3D structure model of this receptor and to understand its molecular mechanisms. The purpose of this chapter is to highlight how computational methods can provide a better deciphering of the mechanisms of action of umami ligands in activating the umami taste receptors leading to advancements in the taste research field.

The application of computational methods (repository or database design, screening, and molecular docking) in food safety is a relatively recent challenge. Docking/scoring techniques could be applied to a wide range of food safety problems. An important milestone for screening/docking approaches is the availability of a three-dimensional database to collect the huge amount of food contact chemicals to make possible testing these compounds otherwise unfeasible with traditional in vitro tests. In silico applications could be applied to predict the interaction between food contact chemicals and different receptors/targets involved in human diseases and/or to decipher their mechanism of binding. Another important purpose is the design of chemosensors for mycotoxins detection. The use of docking techniques as an alternative to animal tests is an emerging field and we will illustrate these concepts using recently published cases.

We report on the high-pressure solid-state synthesis and the detailed structural characterization of the metastable, CuAu-type CuInS

Mycotoxins are secondary metabolites produced by pathogenic fungi. They are found in a variety of different products, such as spices, cocoa, and cereals, and they can contaminate fields before and/or after harvest and during storage. Mycotoxins negatively impact human and animal health, causing a variety of adverse effects, ranging from acute poisoning to long-term effects. Given a large number of mycotoxins (currently more than 300 are known), it is impossible to use in vitro/in vivo methods to detect the potentially harmful effects to human health of all of these. To overcome this problem, this work aims to present a new robust computational approach, based on a combination of in silico and statistical methods, in order to screen a large number of molecules against the nuclear receptor family in a cost and time-effective manner and to discover the potential endocrine disruptor activity of mycotoxins. The results show that a high number of mycotoxins is predicted as a potential binder of nuclear receptors. In particular, ochratoxin A, zearalenone, α- and β-zearalenol, aflatoxin B1, and alternariol have been shown to be putative endocrine disruptors chemicals for nuclear receptors.

In this paper we report on the single stage deposition of CuInxGa1−xSe2 (CIGS)-based bifacial solar cells on glass coated with Fluorine-doped Tin Oxide (FTO) or Indium Tin Oxide (ITO) by single-stage low-temperature (250 °C) pulsed electron deposition (LTPED). We show that the mechanism of Sodium incorporation during the low-temperature deposition of CIGS on both FTO and ITO leads to the formation of a stable n+/p+ ohmic tunnel junction and photovoltaic efficiencies exceeding 14% can be obtained without any intentional bandgap grading of CIGS. The significant degradation of the cell fill factor with decreasing CIGS thickness is found to be related to the presence of craters left behind by micro-fragments of CIGS target, which are weakly incorporated in the film during the LTPED growth and removed during the subsequent process steps. Evidence is also presented that the low-temperature deposition of CIGS on ITO leads to the formation of a Ga-rich CIGS layer at the interface and to an unintentional compositional grading propagating towards the active region of the solar cells. The defects associated with this grading may be responsible for the loss in FF and Voc with respect to the cells deposited on FTO and Mo back contacts.