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In the last few years, much efforts have gone into developing universal machine-learning potentials able to describe interactions for a wide range of structures and phases. Yet, as attention turns to more complex materials including alloys,…
Vacuum nanodevices are devices that the electron transport through them is based on electron field emission from a nano-eimtter to another opposite electrode through a vacuum channel. Geometrically asymmetric metal-vacuum-metal structures…
Electrostatic dielectric capacitors are foundational to advance the electronics and electric power devices due to their ultrafast charging/discharging capability and high-power density. However, the low energy density limits the potential…
Plasmons can drive chemical reactions by directly exciting intramolecular transitions. However, strong coupling of plasmons to single molecules remains a challenge as ultra-small mode volumes are required. In the presented work, we propose…
Electrogenerated gas nanobubbles strongly influence the performance of electrochemical energy-conversion systems, yet their nucleation and early evolution remain poorly understood due to limitations of existing experimental and…
Chemical functionalization of nanocarbons is an important strategy to produce electrochemical systems with higher energy/power density by generating surface functional groups with additional faradaic contribution, by increasing their…
We re-investigate the famous Mollow triplet and show that most of the well-known quantum characteristics of the Mollow triplet--including incoherent emission and a non-standard dependence of the sidebands on detuning--can be recovered…
Naively, the "best" method of renormalization is the one where a momentum cutoff is taken to infinity while maintaining stable results due to a cutoff-dependent adjustment of counterterms. We have applied this renormalization method in the…
In recent years, constant applied potential molecular dynamics has allowed to study the structure and dynamics of the electrochemical double-layer of a large variety of nanoscale capacitors. Nevertheless it remained impossible to simulate…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
Nonlinear metasurfaces based on coupling a locally enhanced plasmonic response to intersubband transitions of n-doped multi-quantum-wells (MQWs) have recently provided second-order susceptibilities orders of magnitude larger than any other…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
A kinetic model of the electron transfer at the electrode / electrolyte solution interface is developed, implemented in a Monte Carlo framework, and applied to simulate this process in idealised systems consisting of the primitive model of…
The influence of surface enhanced covalency on the Madelung potential is experimentally investigated using angle-resolved photoemission for (100), (110) and (111) SrTiO$_3$ surfaces after annealing in UHV at 630 {\deg}C. Deconvolution of…
We present a detailed study of the structural behavior and polarization reversal mechanism in phase III of KNO$_3$, an unusual ferroelectric material in which the nitrate groups rotate during polarization reversal. This material was one of…
Heterostructures from complex oxides allow one to combine various electronic and magnetic orders as to induce new quantum states. A prominent example is the coupling between superconducting and magnetic orders in multilayers from high-Tc…
High-frequency electron paramagnetic resonance (EPR) studies of the antiferromagnetic Mn-$[3\times 3]$ molecular grid clearly reveal a breaking of the $\Delta S = 0$ selection rule, providing direct evidence for the mixing of spin…
Highly efficient and widely applicable working mechanisms that allow nanomaterials and devices to respond to external stimuli with controlled mechanical motions could make far-reaching impact to reconfigurable, adaptive, and robotic…
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the electrochemical properties of supported electrocatalyst…
Interfacial magnetism stimulates the discovery of giant magnetoresistance and spin-orbital coupling across the heterointerfaces, facilitating the intimate correlation between spin transport and complex magnetic structures. Over decades,…