We present a comprehensive study of the structural and electronic properties of a graphene/phosphorene (G/P) heterostructure in the framework of density functional theory, including van der Waals interaction in the exchange–correlation functional. While the G(4 × 1)/P(3 × 1) superlattice usually used in the literature is subject to a strain as high as about 7%, the in-plane strain could be drastically reduced to under 1% in the G(4 × 13)/P(3 × 12) heterostructure investigated here. Adapting the lattice constants of the rectangular lattices, the equilibrium configuration in the xy plane of phosphorene relative to the graphene layer is optimized. This results in an equilibrium interlayer distance of 3.5 Å and a binding energy per carbon atom of 37 meV, confirming the presence of weak van der Waals interaction between the graphene and the phosphorene layers. The electronic properties of the heterostructure are evaluated under different values of interlayer distance, strain and applied vertical electric field. We demonstrate that G/P heterostructures form an n-type Schottky contact, which can be transformed into p-type under external perturbations. These findings, together with the possibility to control the gaps and barrier heights, suggest that G/P heterostructures are promising for novel applications in electronics and may open a new avenue for the realization of innovative optoelectronic devices.

Cytochrome C is a key protein involved in electron transport within the mitochondrial respiratory chain and in apoptosis mechanisms. In this work, we provide a detailed theoretical analysis of the binding mechanism between cytochrome-C and a cardiolipin-containing membrane. Molecular dynamics simulations, along with protein contact network and fractal dimension analyses were employed to investigate the structural changes in cytochrome-C during the binding process. Our results suggest that cytochrome-C follows a two-step binding mechanism, starting with a rapid initial interaction, followed by slower conformational rearrangements. We identified two different cytochrome-C conformations at the membrane: a compact, native-like structure and an extended form. The latter, stabilized by Lys72, exhibits a higher binding affinity (≈ 2 kcal/mol) compared to the former. Protein extension also correlates with increased protein-membrane contact and altered heme ring orientation, suggesting that the partial unfolding of cytochrome-C could be crucial for its peroxidase activity and its role in apoptosis. These findings enhance the understanding of the cytochrome-C’s membrane interactions and its diverse functions.

Hydrophobic eutectic solvents (HES) are emerging as sustainable alternatives to conventional organic solvents for the extraction of molecular pollutants from water. Yet, their selectivity remains poorly understood, hindering the predictive design of eutectic solvents beyond empirical success. Here, we present a multiscale strategy to rationalize and predict solute partitioning in HES. Focusing on bisphenol A (BPA) in trioctylphosphine oxide (TOPO):menthol as a prototypical system, we combine monophasic and biphasic molecular dynamics with quantum energy decomposition of dominant solvation motifs. Our methodology captures the experimentally measured spontaneous migration of BPA and its thermodynamic stabilization in the HES phase, and it identifies the microscopic origin of selectivity: cooperative hydrogen bonding couples with strong dispersion and polarization in the hydrophobic eutectic microenvironment. The extension of the workflow to a second experimentally relevant HES provides additional evidence supporting the transferability of the mechanistic interpretation and illustrates its potential as a computational framework for the rational screening and design of HES formulations.

Ice surfaces play a central role in climate processes, astrochemistry, and materials science, yet their microscopic structure remains elusive. In particular, the degree of proton ordering at ice Ih surfaces critically influences surface reactivity, stability, and phase transitions. In this work, we employ advanced computational techniques─density functional theory to optimize equilibrium geometries, and many-body perturbation theory (GW and Bethe-Salpeter equation) to describe electronic and optical properties─to investigate ordered and partially disordered thin films of hexagonal ice (Ih). First, we analyzed six surface models featuring distinct arrangements of dangling OH bonds, quantified via an order parameter, and computed their Reflectance Anisotropy spectra, which exhibit a pronounced dependence on proton ordering. Among these, two representative models, the Ih-striped and Ih-low-ordered surfaces, emerge as the most stable. For these cases, we demonstrate that proton ordering governs the anisotropy of the optical response: the striped surface supports strongly directional excitonic states, in contrast to the nearly isotropic excitons observed in the low-ordered surface. Our results establish optical anisotropy as a robust fingerprint of proton order, providing a theoretical benchmark for polarization-resolved spectroscopic studies of ice. Furthermore, we show that excitonic effects serve as a sensitive probe of surface proton configurations, paving the way for experimental discrimination between competing models of ice surfaces under cryogenic conditions.