Disentangling the Effects of Laser and Electron Irradiation on AgX (X = Cl, Br, and I): Insights from Quantum Chemical Calculations.

The effects on the lattice structure and electronic properties of different polymorphs of silver halide, AgX (X = Cl, Br, and I), induced by laser irradiation (LI) and electron irradiation (EI) are investigated using a first-principles approach, based on the electronic temperature () within a two-temperature model (TTM) and by increasing the total number of electrons (), respectively. molecular dynamics (AIMD) simulations provide a clear visualization of how and induce a structural and electronic transformation process during LI/EI. Our results reveal the diffusion processes of Ag and X ions, the amorphization of the AgX lattices, and a straightforward interpretation of the time evolution for the formation of Ag and X nanoclusters under high values of and .

Disclosing the Biocide Activity of α-AgCuWO (0 ≤ ≤ 0.16) Solid Solutions.

In this work, α-AgCuWO (0 ≤ ≤ 0.16) solid solutions with enhanced antibacterial (against methicillin-resistant ) and antifungal (against ) activities are reported. A plethora of techniques (X-ray diffraction with Rietveld refinements, inductively coupled plasma atomic emission spectrometry, micro-Raman spectroscopy, attenuated total reflectance-Fourier transform infrared spectroscopy, field emission scanning electron microscopy, ultraviolet-visible spectroscopy, photoluminescence emissions, and X-ray photoelectron spectroscopy) were employed to characterize the as-synthetized samples and determine the local coordination geometry of Cu cations at the orthorhombic lattice.

A TD-DFT-Based Study on the Attack of the OH· Radical on a Guanine Nucleotide.

Heavy charged particles induce severe damage in DNA, which is a radiobiological advantage when treating radioresistant tumors. However, these particles can also induce cancer in humans exposed to them, such as astronauts in space missions. This damage can be directly induced by the radiation or indirectly by the attack of free radicals mainly produced by water radiolysis.

Unraveling the MnMoO polymorphism: a comprehensive DFT investigation of α, β, and ω phases.

Unlabelled: The MnMoO is an environmentally friendly semiconductor material widely employed in technological devices. This material can be obtained on three different polymorphs, and although such phases were reported decades ago, some obscurity over their structure and properties is still perceived. Thus, this work provides a comprehensive DFT investigation of the α, β, and ω phases of MnMoO analyzing their crystalline structure, stability, and electronic and magnetic properties.

A Theoretical Study on the Structural, Electronic, and Magnetic Properties of Bimetallic PtNi (N = 0, 3, 6, 9, 13) Nanoclusters to Unveil the Catalytic Mechanisms for the Water-Gas Shift Reaction.

In this work, first-principles calculations by using density functional theory at the GFN-xTB level, are performed to investigate the relative stability and structural, electronic, and magnetic properties of bimetallic PtNi (n = 0, 3, 6, 9, 13) nanoclusters by using corrected Hammer and Nørskov model. In addition, by employing the reaction path and the energetic span models, the energy profile and the turnover frequency are calculated to disclose the corresponding reaction mechanism of the water-gas shift reaction catalyzed by these nanoclusters. Our findings render that Ni causes an overall shrinking of the nanocluster's size and misalignment of the spin channels, increasing the magnetic nature of the nanoclusters.

An experimental and theoretical approach on stability towards hydrolysis of triethyl phosphate and its effects on the microstructure of sol-gel-derived bioactive silicate glass.

The sol-gel method is versatile and one of the well-established synthetic approaches for preparing bioactive glass with improved microstructure. In a successful approach, alkoxide precursors undergo rapid hydrolysis, followed by immediate condensation leading to the formation of three-dimensional gels. On the other hand, a slow kinetics rate for hydrolysis of one or more alkoxide precursors generates a mismatch in the progression of the consecutive reactions of the sol-gel process, which makes it difficult to form homogeneous multicomponent glass products.

Elucidating esterification reaction during deposition of cutin monomers from classical molecular dynamics simulations.

The structural behavior of some cutin monomers, when deposited on mica support, was extensively investigated by our research group. However, other events, such as esterification reaction (ER), are still a way to explore. In this paper, we explore possible ER that could occur when these monomers adsorb on support.

Unraveling the relationship between exposed surfaces and the photocatalytic activity of AgPO: an in-depth theoretical investigation.

Over the years, the possibility of using solar radiation in photocatalysis or photodegradation processes has attracted remarkable interest from scientists around the world. In such processes, due to its electronic properties, AgPO is one of the most important semiconductors. This work delves into the photocatalytic activity, stability, and reactivity of AgPO surfaces by comparing plane waves with projector augmented wave and localized Gaussian basis set simulations, at the atomic level.

Electron beam irradiation for the formation of thick Ag film on AgPO.

This study demonstrates that the electron beam irradiation of materials, typically used in characterization measurements, could be employed for advanced fabrication, modification, and functionalization of composites. We developed irradiation equipment using an electron beam irradiation source to be applied in materials modification. Using this equipment, the formation of a thick Ag film on the AgPO semiconductor is carried out by electron beam irradiation for the first time.

Understanding segregation processes in SAMs formed by mixtures of hydroxylated and non-hydroxylated fatty acids.

In this paper, we focus on the segregation processes emerging when preparing mixtures with different compositions of aleuritic (9,10,16 trihydroxyhexadecanoic) (ALE) and palmitic (hexadecanoic) (PAL) acids. The combination of atomic force microscopy (AFM) and molecular dynamics (MD) simulations enabled us to prove the role of the functional groups in the formation of self-assembled monolayers (SAMs) on muscovite mica surfaces. MD simulations indicate that segregation processes are favored in high ALE composition mixtures in agreement with the experimental evidence, whereas low ALE compositions promote the co-existence between segregated and dispersed systems.

Theoretical Insights into 1D Transition-Metal Nanoalloys Grown on the NiAl(110) Surface.

Metallic nanoalloys are essential because of the synergistic effects rather than the merely additive effects of the metal components. Nanoscience is currently able to produce one-atom-thick linear atomic chains (LACs), and the NiAl(110) surface is a well-tested template used to build them. We report the first study based on ab initio density functional theory methods of one-dimensional transition-metal (TM) nanoalloys (i.

Tailoring the Bactericidal Activity of Ag Nanoparticles/α-AgWO Composite Induced by Electron Beam and Femtosecond Laser Irradiation: Integration of Experiment and Computational Modeling.

In nanotechnology research, significant effort is devoted to fabricating patterns of metallic nanoparticles on the surfaces of different semiconductors to find innovative materials with favorable characteristics, such as antimicrobial and photocatalytic properties, for novel applications. We present experimental and computational progress, involving a combined approach, on the antimicrobial activity against methicillin-resistant (MRSA) of as-synthesized α-AgWO samples and Ag nanoparticle composites (Ag NPs)/α-AgWO. The former included two morphologies: hexagonal rod-like (α-AgWO-R) and cuboid-like (α-AgWO-C), and the latter included composites formed under electron beam, Ag NPs/α-AgWO-RE and Ag NPs/α-AgWO-CE, and femtosecond (fs) laser irradiation, Ag NPs/α-AgWO-RL and Ag NPs/α-AgWO-CL.

A viable hypomorphic mutation causes hyperphagic obesity, diabetes and hepatic steatosis.

Aryl hydrocarbon receptor nuclear translocator 2 (ARNT2) is a member of the basic helix-loop-helix/PER-ARNT-SIM (bHLH/PAS) transcription factor family. ARNT2 heterodimerizes with several members of the family, including single-minded homolog-1 (SIM1) and neuronal PAS domain protein 4 (NPAS4), primarily in neurons of the central nervous system. We screened 64,424 third-generation germline mutant mice derived from -ethyl--nitrosourea (ENU)-mutagenized great-grandsires for weight abnormalities.

Excessive endosomal TLR signaling causes inflammatory disease in mice with defective SMCR8-WDR41-C9ORF72 complex function.

The SMCR8-WDR41-C9ORF72 complex is a regulator of autophagy and lysosomal function. Autoimmunity and inflammatory disease have been ascribed to loss-of-function mutations of or in mice. In humans, autoimmunity has been reported to precede amyotrophic lateral sclerosis caused by mutations of However, the cellular and molecular mechanisms underlying autoimmunity and inflammation caused by C9ORF72 or SMCR8 deficiencies remain unknown.

The class I myosin MYO1D binds to lipid and protects against colitis.

Myosin ID (MYO1D) is a member of the class I myosin family. We screened 48,649 third generation (G3) germline mutant mice derived from N-ethyl-N-nitrosourea-mutagenized grandsires for intestinal homeostasis abnormalities after oral administration of dextran sodium sulfate (DSS). We found and validated mutations in as a cause of increased susceptibility to DSS-induced colitis.

Packing Defects in Fatty Amine Self-Assembled Monolayers on Mica as Revealed from AFM Techniques.

Self-assembled monolayers of n-octadecylamine (ODA-SAMs) on mica have been prepared and studied by contact and jumping mode atomic force microscopy (AFM). Adhesion and friction data show that the compactness of the monolayers spontaneously increases as they are allowed to ripen. Molecular packing can also be induced by the controlled mechanical perturbation exerted by the probe when getting into and out of contact intermittently.

In situ growth of Ag nanoparticles on α-Ag2WO4 under electron irradiation: probing the physical principles.

Exploiting the plasmonic behavior of Ag nanoparticles grown on α-Ag2WO4 is a widely employed strategy to produce efficient photocatalysts, ozone sensors, and bactericides. However, a description of the atomic and electronic structure of the semiconductor sites irradiated by electrons is still not available. Such a description is of great importance to understand the mechanisms underlying these physical processes and to improve the design of silver nanoparticles to enhance their activities.

Elucidating the real-time Ag nanoparticle growth on α-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights.

Why and how Ag is formed when electron beam irradiation takes place on α-Ag2WO4 in a vacuum transmission electron microscopy chamber? To find an answer, the atomic-scale mechanisms underlying the formation and growth of Ag on α-Ag2WO4 have been investigated by detailed in situ transmission electron microscopy (TEM) and field emission scanning electron microscopy (FE-SEM) studies, density functional theory based calculations and ab initio molecular dynamics simulations. The growth process at different times, chemical composition, size distribution and element distribution were analyzed in depth at the nanoscale level using FE-SEM, operated at different voltages (5, 10, 15, and 20 kV), and TEM with energy dispersive spectroscopy (EDS) characterization. The size of Ag nanoparticles covers a wide range of values.

Adsorption of Pd, Pt, Cu, Ag, and Au monomers on NiAl(110) surface: a comparative study from DFT calculations.

First principles calculations based on periodic density functional theory (DFT) have been used to investigate the structural, energetic and electronic properties of different transition metal atoms (Pd, Pt, Cu, Ag, and Au) on the NiAl(110) surface at low coverages (0.08 and 0.25 monolayer).

Molecular modification of coumarin dyes for more efficient dye sensitized solar cells.

In this work, new coumarin based dyes for dye sensitized solar cells (DSSC) have been designed by introducing several substituent groups in different positions of the NKX-2311 structure. Two types of substitutions have been considered: the introduction of three electron-donating groups (-OH, -NH(2), and -OCH(3)) and two different substituents with steric effect: -CH(2)-CH(2)-CH(2)- and -CH(2)-HC=CH-. The electronic absorption spectra (position and width of the first band and absorption threshold) and the position of the LUMO level related to the conduction band have been used as theoretical criteria to evaluate the efficiency of the new dyes.

Aleuritic (9,10,16-trihydroxypalmitic) acid self-assembly on mica.

Aleuritic (9,10,16-trihydroxypalmitic) acid self-assembly on mica from solution has been studied using AFM, ATR-FTIR and MD simulations. The goal of this study is to define the role of hydroxyl groups in the interaction between molecules as reference data to understand the mechanism of formation of synthetic and natural biopolyesters from polyhydroxylated long chain carboxylic acids. In a confined structure, such as the one imposed by a vertically self-assembled layer on mica, aleuritic acid has a tendency to adopt a monolayer configuration ruled by the lateral interactions between molecules via the two secondary hydroxyl groups.