A class of 2-local finite spectra which admit a v1/2-self-map

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Cluster expansions are commonly employed as surrogate models to link the electronic structure of an alloy to its finite-temperature properties. Using cluster expansions to model materials with several alloying elements is challenging due to a rapid increas ...

Existing machine learning potentials for predicting phonon properties of crystals are typically limited on a material-to-material basis, primarily due to the exponential scaling of model complexity with the number of atomic species. We address this bottlen ...

Secondary electron emission is an important process that plays a significant role in several plasma-related applications. As measuring the secondary electron yield experimentally is very challenging, quantitative modelling of this process to obtain reliabl ...

One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...

We introduce the elliptical Ornstein-Uhlenbeck (OU) process, which is a generalisation of the well-known univariate OU process to bivariate time series. This process maps out elliptical stochastic oscillations over time in the complex plane, which are obse ...

Chaotic dynamics in systems ranging from low-dimensional nonlinear differential equations to high-dimensional spatiotemporal systems including fluid turbulence is supported by nonchaotic, exactly recurring time-periodic solutions of the governing equations ...

Electronic-structure simulations have been impacting the study of materials properties thanks to the simplicity of density-functional theory, a method that gives access to the ground state of the system. Although very important, ground-state properties rep ...

Spatiotemporally chaotic dynamics of transitional plane Couette flow may give rise to regular turbulent-laminar stripe patterns with a large-scale pattern wavelength and an oblique orientation relative to the laminar flow direction. A recent dynamical syst ...

Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is very hard to ach ...

A green, efficient and stable solar cell based only on water and safe and cheap elements of the periodic table is proposed in this work, finally consolidating (also from a sustainability viewpoint) the concept of "artificial photosynthesis" studied for dec ...

The present invention concerns an optical grating comprising a body defining a first external surface and a second external surface. The first external surface defines a periodic structure comprising a plurality of elongated protrusions and a plurality of ...

Mendeleev in his first publication ordered the chemical elements following an apparent periodicity of properties such as atomic volume and valence. The reactivity of the elements was only studied systematically many years later. To illustrate the systemati ...

Improving the quality factor (Q) of electromechanical resonators is of paramount importance for different applications, ranging from RF filtering to sensing. In this paper, we present a modified fabrication process flow for contour mode resonators to simul ...

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and "non-classical" bonding schemes are often invoked for their description. Here, focusing on group 14, we have perf ...

Gold and copper are the only two elemental metals that show a characteristic colour, due to the presence of a drop in the reflectivity curve inside the visible range. Reflectivities of all other metals are in general high and flat for all visible frequenci ...

Two-dimensional (2D) transition metal dichalcogenides (TMDs) exist in two polymorphs, referred to as 1T and 1H, depending on the coordination sphere of the transition metal atom. The broken octahedral and trigonal prismatic symmetries lead to different cry ...

The ground and excited electronic states are responsible for several materials' properties. The modern capability of rapidly solving on a computer the fundamental equations of relativistic or semi-relativistic quantum mechanics allows to compute the electr ...

Transparent conductive oxides (TCOs) are semiconductor-like materials that exhibit high electrical conductivity and high optical transparency combined. They are adopted in various applications ranging from gas sensors, to electrochromic windows, to photovo ...

Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes it possible to im ...

A class of 2-local finite spectra which admit a v1/2-self-map

Chattez avec Graph Search

Constructing multicomponent cluster expansions with machine-learning and chemical embedding

Million-scale data integrated deep neural network for phonon properties of heuslers spanning the periodic table

Plasmonic effects in the neutralization of slow ions at a metallic surface

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

The elliptical Ornstein-Uhlenbeck process

Constructing periodic orbits of high-dimensional chaotic systems by an adjoint-based variational method

Spectral properties of extended systems from Koopmans-compliant functionals

Periodic orbits exhibit oblique stripe patterns in plane Couette flow

Modeling the Ga/As binary system across temperatures and compositions from first principles

A water-based and metal-free dye solar cell exceeding 7% efficiency using a cationic poly(3,4-ethylenedioxythiophene) derivative

Optical element

The Periodic Table and Kinetics?

Engineered acoustic mismatch for anchor loss control in contour mode resonators

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

To bend or not to bend, the dilemma of multiple bonds

Predicting the reflectivity and colour of metals from first principles

Crystal field, ligand field, and interorbital effects in two-dimensional transition metal dichalcogenides across the periodic table

Electronic Structure and Topology of Novel Materials

A multi-technique approach to study the microstructural properties of tin-based transparent conductive oxides

Feature optimization for atomistic machine learning yields a data-driven construction of the periodic table of the elements