Scattering as a Quantum Metrology Problem: A Quantum Walk Approach

We address the scattering of a quantum particle by a one-dimensional barrier potential over a set of discrete positions. We formalize the problem as a continuous-time quantum walk on a lattice with an impurity and use the quantum Fisher information as a means to quantify the maximal possible accuracy in the estimation of the height of the barrier. We introduce suitable initial states of the walker and derive the reflection and transmission probabilities of the scattered state. We show that while the quantum Fisher information is affected by the width and central momentum of the initial wave packet, this dependency is weaker for the quantum signal-to-noise ratio. We also show that a dichotomic position measurement provides a nearly optimal detection scheme.     

Ferrous to Ferric Transition in Fe-Phthalocyanine Driven by NO2 Exposure

Due to its unique magnetic properties offered by the open-shell electronic structure of the central metal ion, and for being an effective catalyst in a wide variety of reactions, iron phthalocyanine has drawn significant interest from the scientific community. Nevertheless, upon surface deposition, the magnetic properties of the molecular layer can be significantly affected by the coupling occurring at the interface, and the more reactive the surface, the stronger is the impact on the spin state. Here, we show that on Cu(100), indeed, the strong hybridization between the Fe d-states of FePc and the sp-band of the copper substrate modifies the charge distribution in the molecule, significantly influencing the magnetic properties of the iron ion. The Fe^II ion is stabilized in the low singlet spin state (S=0), leading to the complete quenching of the molecule magnetic moment. By exploiting the FePc/Cu(100) interface, we demonstrate that NO₂ dissociation can be used to gradually change the magnetic properties of the iron ion, by trimming the gas dosage. For lower doses, the FePc film is decoupled from the copper substrate, restoring the gas phase triplet spin state (S=1). A higher dose induces the transition from ferrous to ferric phthalocyanine, in its intermediate spin state, with enhanced magnetic moment due to the interaction with the atomic ligands. Remarkably, in this way, three different spin configurations have been observed within the same metalorganic/metal interface by exposing it to different doses of NO₂ at room temperature.     

Recent trends and advances in microbial electrochemical sensing technologies: An overview

Microbial electrochemical systems utilize the electrochemical interaction between microorganisms and electrode surfaces to convert chemical energy into electrical energy, offering a promise as technologies for wastewater treatment, bioremediation, and biofuel production. Recently, growing research attention has been devoted to the development of microbial electrochemical sensrs as biosensing platforms. Microbial electrochemical sensors are a type of microbial electrochemical technology (MET) capable of sensing through the anodic or the cathodic electroactive microorganisms and/or biofilms. Herein, we review and summarize the recent advances in the design of microbial electrochemical sensing approaches with a specific overview and discussion of anodic and cathodic microbial electrochemical sensor devices, highlighting both the advantages and disadvantages. Particular emphasis is given on the current trends and strategies in the design of low-cost, convenient, efficient, and high performing METs with different biosensing applications, including toxicity monitoring, pathogen detection, corrosion monitoring, as well as measurements of biological oxygen demand, chemical oxygen demand, and dissolved oxygen. The conclusion provides perspectives and an outlook to understand the shortcomings in the design, development status, and sensing applications of microbial electrochemical platforms. Namely, we discuss key challenges that limit the practical implementation of METs for sensing purposes and deliberate potential solutions, necessary developments, and improvements in the field.     

Optimal 2D auxetic micro-structures with band gap

A systematic investigation is presented that explores band gap properties of periodic micro-structures architected for maximum auxeticity. The design of two-dimensional auxetic cells is addressed using inverse homogenization. A non-convex optimization problem is formulated that is solved through mathematical programming. Different starting guesses are used to explore local minima when distributing material and void or two materials and void. The same numerical tool succeeds in capturing re-entrant, chiral and anti-chiral layouts with negative Poisson’s ratio, retrieving solutions originally found through other approaches as well as generating variations. A Floquet–Bloch approach is then applied to the achieved periodic cells to investigate possible band gaps characterizing the in-plane wave propagation. Directional and full band-pass filters are found in the case of micro-structures whose auxetic behavior comes from the arising of a rotational deformation of the periodic cell. Such kind of topologies could be exploited to design tunable wave guides and tunable phononic crystals, respectively.

     

Bromine-Promoted Glycosidation of Conformationally Superarmed Thioglycosides

Presented herein is a study of the conformation and reactivity of highly reactive thioglycoside donors. The structural studies have been conducted using NMR spectroscopy and computational methods. The reactivity of these donors has been investigated in bromine-promoted glycosylations of aliphatic and sugar alcohols. Swift reaction times, high yields, and respectable 1,2-cis stereoselectivity were observed in a majority of these glycosylations.     

A fingerprint of a heterogeneous data set

Advances in Data Analysis and Classification - In this paper, we describe the fingerprint method, a technique to classify bags of mixed-type measurements. The method was designed to solve a...     

Identification of Protein Functional Regions

Protein sequence stores the information relative to both functionality and stability, thus making it difficult to disentangle the two contributions. However, the identification of critical residues for function and stability has important implications for the mapping of the proteome interactions, as well as for many pharmaceutical applications, e. g. the identification of ligand binding regions for targeted pharmaceutical protein design. In this work, we propose a computational method to identify critical residues for protein functionality and stability and to further categorise them in strictly functional, structural and intermediate. We evaluate single site conservation and use Direct Coupling Analysis (DCA) to identify co-evolved residues both in natural and artificial evolution processes. We reproduce artificial evolution using protein design and base our approach on the hypothesis that artificial evolution in the absence of any functional constraint would exclusively lead to site conservation and co-evolution events of the structural type. Conversely, natural evolution intrinsically embeds both functional and structural information. By comparing the lists of conserved and co-evolved residues, outcomes of the analysis on natural and artificial evolution, we identify the functional residues without the need of any a priori knowledge of the biological role of the analysed protein.     

Direct reduction of nitrite to N2 on a Pt(100) electrode in alkaline media

The selective reduction of NO(2)(-) to N(2) in 0.1 M NaOH was obtained at a Pt(100) electrode in a narrow but distinct potential region. This is the first report of such selectivity for this reaction on Pt(100), which is known to be the most catalytically active platinum surface toward NO(2)(-) reduction in alkaline media. Both ammonia and nitrous oxide are ruled out as possible reaction intermediates on the basis of online electrochemical mass spectrometry. Based on earlier work on ammonia oxidation, NH(2) adsorbates are speculated to be involved in the reaction mechanism.