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Metastable liquid mixtures of parahydrogen and orthodeuterium are studied theoretically by means of computer simulations. No reduced propensity of the mixture to undergo crystallization is observed, compared to that of pure liquid…
The fields of structural biology and soft matter have independently sought out fundamental principles to rationalize protein crystallization. Yet the conceptual differences and the limited overlap between the two disciplines have thus far…
Electronic coupling and hence hybridization of atoms serve as the basis for the rich properties of the endless library of naturally occurring molecules. Colloidal quantum dots (CQDs) manifesting quantum strong confinement, possess atomic…
Aromatic structures are fundamental for key biological molecules such as RNA and metabolites and the abundances of aromatic molecules on young planets are therefore of high interest. Recent detections of benzonitrile and other aromatic…
The coexistence curves of liquid-liquid equilibrium (LLE) for the mixtures: phenylacetonitrile + heptane, + octane, + nonane, + cyclooctane, or + 2,2,4-trimethylpentane and for 3-phenylpropionitrile + heptane, or + octane are reported.…
The present study explores electronic and structural properties, ionization potential (IP), electron affinity (EA), polarizability ({\alpha}), chemical potential (\mu), hardness ({\eta}), softness (S), band gap ({\Delta}E(HOMO-LUMO)) and…
Chemical activity is known to affect phase coexistence and coarsening in liquid mixtures, most commonly through reaction-induced changes of intermolecular interactions. Here, we analyze a scenario in which chemical reactions regulate…
Features of the angular distributions of accelerated atomic projectiles at grazing angles of incidence on the crystal surface are studied by using the computer simulation. The interaction between the projectiles and the crystal-lattice…
Colloidal particles with appropriate wetting properties can become very strongly trapped at an interface between two immiscible fluids. We have harnessed this phenomenon to create a new class of soft materials with intriguing and…
A partially miscible binary liquid mixture, composed of A and B particles, is considered theoretically under conditions for which a stable A-rich liquid phase is in thermal equilibrium with the vapor phase. The B-rich liquid is metastable.…
Quantum dynamics of impurities in a bath of bosons is a long-standing problem of solid-state, plasma, and atomic physics. Recent experimental and theoretical investigations with ultracold atoms focused on this problem, studying atomic…
Theoretical predictions for the BCS-BEC crossover of trapped Fermi atoms are compared with recent experimental results for the density profiles of $^6$Li. The calculations rest on a single theoretical approach that includes pairing…
BaCe$_{0.25}$Mn$_{0.75}$O$_{3-\delta}$ (BCM), a non-stoichiometric oxide closely resembling a perovskite crystal structure, has recently emerged as a prospective contender for application in renewable energy harvesting by solar…
The concept that catalytic enzymes can act as molecular machines transducing chemical activity into motion has conceptual and experimental support, but much of the claimed support comes from experimental conditions where the substrate…
We investigate bridging and aggregation of two colloidal particles in a near-critical binary mixture when the fluid far from the particles is outside the coexistence (CX) curve and is rich in the component disfavored by the colloid…
We report simulations on the homogeneous liquid-fcc nucleation of charged colloids for both low and high contact energy values. As a precursor for crystal formation, we observe increased local order at the position where the crystal will…
By critically examining the traditional theory of homogeneous nucleation of precipitates in solid solutions, it is revealed that the theory's assertion regarding an increase in the nucleation free energy due to elastic strain associated…
We examine the behavior of spherical silica particles trapped at an air-nematic liquid crystal interface. When a strong normal anchoring is imposed, the beads spontaneously form various structures depending on their area density and the…
We introduce a novel approach based on elastic and inelastic scattering rates to extract the hyper-surface of the chemical freeze-out from a hadronic transport model in the energy range from E$_\mathrm{lab}=1.23$ AGeV to…
An interaction potential energy between and adsorbate (Xe and Ar) and the 10-fold Al-Ni-Co quasicrystal is computed by summing over all adsorbate-substrate interatomic interactions. The quasicrystal atoms' coordinates are obtained from LEED…