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In this work, we have focused on microsolvation of isopropyl cyanide (i-PrCN) as isopropyl cyanide has been recently detected in interstellar space and is of great importance from the astrochemical and bio-chemical point of view for its…
The process of nickel electroforming is becoming increasingly important in the manufacture of MST products, as it has the potential to replicate complex geometries with extremely high fidelity. Electroforming of nickel uses multi-component…
The presence of interparticle cohesion can drastically change the behavior of granular materials. For instance, powders are challenging to handle, and one can make a sandcastle using wet grains. In this study, we report experimental results…
Dielectric properties are intimately related to the content and composition of the liquid phase present in micro- and mesoporous materials. The presence of ions is recognized to affect the dielectric response of electrolytes in a complex…
In this work, we report the effects of calcination temperature on structural, dielectric, semiconducting and optical properties of YFeO3 nanoparticles prepared by a high energy ball milling process. The structural analysis of the X-ray…
The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…
Cu$_2$OSeO$_3$ has fascinating magnetic phases that can be easily manipulated through chemical doping. In this work, we report on the synthesis and characterization of Co-doped Cu$_2$OSeO$_3$ and its influence on both the atomic and…
Polyelectrolytes, such as polyacrylic acid (PAA), can effectively mitigate $\mathrm{CaCO_3}$ scale formation. Despite their success as antiscalants, the underlying mechanism of $\mathrm{Ca^{2+}}$ binding to polyelectrolyte chains remains…
Molecular crystals often exist in multiple competing polymorphs, showing significantly different physico-chemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful…
Multicomponent crystals are often assumed to form nearly random solid solutions when thermodynamically stable. However, crystal growth proceeds from structurally heterogeneous liquids, raising the possibility that the liquid state may…
The long-timescale behavior of adsorbed carbon monoxide on the surface of amorphous water ice is studied under dense cloud conditions by means of off-lattice, on-the-fly, kinetic Monte Carlo simula- tions. It is found that the CO mobility…
Polymorphism contributes to the diversity of nature, so that even materials having identical chemical compositions exhibit variations in properties because of different lattice symmetries. Thus, if stacked together into multilayers,…
We study theoretically the equilibrium structure, as well as the response under external load, of characteristic carbon-based materials. The materials considered include diamond, amorphous carbon (a-C), ``amorphous diamond'' and…
The structurally related compounds NiI$_2$ and CoI$_2$ are multiferroic van der Waals materials, in which helimagnetic orders exist simultaneously with electric polarization. Here, we report on the evolution of the crystal structure and of…
The shape of nanocrystals is crucial in determining their surface area, reactivity, optical properties, mechanical strength, and self-assembly behavior. Traditionally, shape control has been achieved through empirical methods, highlighting…
H2O is the most abundant component of astrophysical ices. In most lines of sight it is not possible to fit both the H2O 3 um stretching, the 6 um bending and the 13 um libration band intensities with a single pure H2O spectrum. Recent…
In this short review I discuss the effect of isotopic mass and isotopic disorder on the properties (vibrational, elastic, thermal and optical) of different crystals.
We study a calcium aluminosilicate glass of composition (SiO2)0.60(Al2O3)0.10(CaO)0.30 by means of molecular dynamics. To this end, we conduct parallel simulations, following a consistent methodology, but using three different potentials.…
We show that the ion beam induced incompressible amorphous solid flow in terms of advection transport mechanism leads to the erosion and deposition of atoms at the amorphous/crystalline (a/c) interface resulting in the formation of pattern…
Understanding the mechanisms of plasticity in structural steels is essential for the operation of next-generation fusion reactors. Elemental composition, particularly the amount of Cr present, and irradiation can have separate and…