Computational simulation of graphene/h-BN nanopores for single-molecule herbicide sensing.

The growing world population and climate change are key drivers for the increasing pursuit of more efficient and environmentally-safe food production. In this scenario, the large scale use of herbicides demands the development new technologies to control and monitor the application of these compounds, due to their several environmental and health-related problems. Motivated by all these issues, in this work, a hybrid graphene/boron nitride nanopore is explore to detect/identify herbicide molecules (Glyphosate, AMPA, Diuron, and 2,4-D).

Detection and distinction of amino acids and post-translational modifications with gold nanojunctions.

Amino acids are fundamental building blocks of proteins, playing critical roles in medical diagnostics, environmental monitoring, and biomarker identification. The development of nanoscale electronic sensors capable of single-amino-acid recognition has gained significant attention due to their potential for label-free, real-time detection. In this study, we investigate the electronic transport properties of amino acids in two gold-based nanodevices with distinct architectures: a gold nanojunction and a gold-capacitor system.

A high density nanopore 3-triangulene kagome lattice.

Nanopore-containing two-dimensional materials have been explored for a wide range of applications including filtration, sensing, catalysis, energy storage and conversion. Triangulenes have recently been experimentally synthesized in a variety of sizes. In this regard, using these systems as building blocks, we theoretically examined 3-triangulene kagome crystals with inherent holes of ∼12 Å diameter and a greater density array of nanopores (≥10 cm) compared to conventional 2D systems.

Unveiling the local structure of the amorphous metal [Formula: see text] combining first-principles-based simulations and modelling of EXAFS spectra.

Amorphous alloys exhibit useful properties such as the excellent soft magnetic behaviour of Fe-based metallic glasses. The detailed structure of amorphous [Formula: see text] with x = 0.07, 0.

A multiscale approach for electronic transport simulation of carbon nanostructures in aqueous solvent.

Theoretical works addressing electronic nano-devices operating in an aqueous environment often neglect solvent effects. In order to assess the role played by the polarization effects on the electronic transport properties of solvated graphene, for example in possible bio-sensing applications, we have used here a combination of polarizable force-field molecular dynamics, hybrid quantum mechanics/molecular mechanics (QM/MM) approach, density functional theory, and non-equilibrium Green's function method. We considered different solvation conditions, the presence of defects in graphene, as well as various choices for the partitions between the quantum and classical regions in QM/MM, in which we explicitly account for polarization effects.