88 datasets found

Jupyter notebook files, tabulated potentials, and simulation files for the publication.

This dataset houses the code and data related to the paper titled "Prediction of Electronic Density of States in Guanine-TiO2 Adsorption Model based on Machine Learning.”...

Jupyter notebook files, tabulated potentials, and simulation files for the publication.

Jupyter notebook file and simulation data and results

Datasets used in the original publication of the same title. Datasets are sorted according to the figure in the publication in which they are presented.

Jupyter notebook files, tabulated potentials, simulation files, and density of states for the publication.

Jupyter notebook file and simulation data and density of states

<p>The localized states in the band gap of amorphous phase change alloys like Ge2Sb2Te5 control the electrical conduction via the Poole-Frenkel mechanism. Understanding...

This dataset houses a research poster and its poster abstract. The set of documents was first presented at the doctoral days organized by the Doctoral Committee of the...

<p>In rarefied atmospheric environments, where continuum fluid dynamics breaks down, aerodynamic drag is governed by gas–surface momentum exchange, making surface...

<p>We present a high-throughput computational screening for fast lithium-ion conductors aimed at identifying candidate materials for application in all-solid-state...

<p>Mechanical properties of ultrathin coatings can deviate from bulk values due to growth-stage and interface effects. Elastic moduli of bulk amorphous alumina were...

<p>Photothermal (photonic) sintering crystallizes as-deposited amorphous LiCoO2 (LCO) cathodes for solid-state thin-film batteries using millisecond, surface-localized...

Here we present an on-demand strategy for electrolytes design to surpass 99.9% Coulombic efficiency (CE) in zinc metal anode. This strategy synergizes various effects by...

<p>We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes....

<p>In rarefied atmospheric environments, where continuum fluid dynamics breaks down, aerodynamic drag is governed by gas–surface momentum exchange, making surface...

<p>The choice of structural resolution is a fundamental aspect of protein modelling, determining the balance between descriptive power and interpretability. Although...

<p>Molecular dynamics (MD) provides insights into atomic-scale processes by integrating over time the equations that describe the motion of atoms under the action of...

<p>Liquid electrolytes adsorbed at the surface of metallic electrodes display a multitude of structures that can largely differ from the parent bulk system, both in terms...

This data contains: - the molecular direct correlation functions (DCF) of bulk CO2 in four different supercritical conditions (rho = 0.4, 0.7, 0.8 and 2.0 rho_c and T = 1.2...