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Alloy nanocatalysts have found broad applications ranging from fuel cells to catalytic converters and hydrogenation reactions. Despite extensive studies, identifying the active sites of nanocatalysts remains a major challenge due to the…
We present an ab initio molecular dynamics (MD) investigation of the tautomeric equilibrium for aqueous solutions of glycine and acetone at realistic experimental conditions. Metadynamics is used to accelerate proton migration among…
In multi-resolution simulations, different system components are simultaneously modelled at different levels of resolution, these being smoothly coupled together. In the case of enzyme systems, computationally expensive atomistic detail is…
Single atom catalysts (SACs) present the ultimate level of catalyst utilization, which puts them in the focus of current research. For this reason, their understanding is crucial for the development of new efficient catalytic systems. Using…
This paper presents an electrolytically gated broadband microwave sensor where atomically-thin graphene layers are integrated into coplanar waveguides and coupled with microfluidic channels. The interaction between a solution under test and…
Atomic structures of nanomaterials are inherently dynamic, continuously reshaped through interactions with chemical species and external stimuli. Such dynamics are further amplified as the size and dimensionality of nanomaterials are…
This paper reports the experimental, analytical, and numerical study of resistive-nanoindentation tests performed on gold samples (bulk and thin film). First, the relevant contributions to electrical contact resistance are discussed and…
Ab initio self-consistent total energy calculations using second order Moller-Plesset perturbation theory and Hay-Wadt effective core potentials with associated basis sets (HWECP's) for gallium and arsenic have been used to investigate the…
We review the development of ultrafast electron nanocrystallography as a method for investigating structural dynamics for nanoscale materials and interfaces. Its sensitivity and resolution are demonstrated in the studies of surface melting…
The detection of individual charges plays a crucial role in fundamental material science and the advancement of classical and quantum high-performance technologies that operate with low noise. However, resolving charges at the lattice scale…
We probe the local inhomogeneities of the electronic properties of graphene at the nanoscale using scanning probe microscopy techniques. First, we focus on the study of the electronic inhomogeneities caused by the graphene-substrate…
A novel nanostructured electrochemical immunsensor for the determination of progesterone is reported. The approach combines the properties of gold nanoparticles with the use of a graphite-Teflon composite electrode matrix, into which gold…
Self-diffusion and impurity diffusion both play crucial roles in the fabrication of semiconductor nanostructures with high surface-to-volume ratios. However, experimental studies of bulk-surface reactions of point defects in semiconductors…
Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of two-dimensional (2D) materials. Understanding and predicting this process from theory is challenging because of the need to capture…
We develop a model describing long-range atom-atom interactions in a two-dimensional periodic or a-periodic lattice of optical centers considering spectral and spatial broadening effects. Using both analytical and numerical Green's function…
We investigate Atomic Layer Deposition (ALD) of metal oxide on pristine and functionalized graphene. On pristine graphene, ALD coating can only actively grow on edges and defect sites, where dangling bonds or surface groups react with ALD…
Transmission electron microscopy has undergone a revolution in recent years with the possibility to perform routine cryo-imaging of biological materials and (bio)chemical systems, as well as the possibility to image liquids via dedicated…
We report here an original single-step process for synthesis and self-organization of gold colloids by simply incorporating gold salts into a solution prepared with Polystyrene (PS) - Polymethylmethacrylate (PMMA) copolymer, thiolated PS…
Hydrogenated diamond has been regarded as a promising material in electronic device applications, especially in field-effect transistors (FETs). However, the quality of diamond hydrogenation has not yet been established, nor has the…
We describe scanning tunneling spectroscopy (STS) measurements performed on individual cobalt (Co) atoms deposited onto backgated graphene devices. We find that Co adatoms on graphene can be ionized by either the application of a global…