1,428 datasets found

We analyze the effects on the structural and electronic properties of vanadium dioxide (VO₂) of adding an empirical inter-atomic potential within the density-functional theory+V...

<p>Strain soliton networks strongly influence the structural and electronic properties of heterodeformed bilayer systems, yet their design remains challenging due to the...

<p>This dataset presents the results of a comprehensive crystal structure search for ternary compounds in the Lu–N–H system. Thousands of candidate structures...

<p>The strongly constrained and appropriately normed (SCAN) meta-GGA functional is a milestone achievement of electronic structure theory. Recently, a revised and restored...

<p>Physics-inspired machine learning (ML) models can be categorized into two classes: those relying solely on three-dimensional structure and those incorporating...

<p><span lang="EN-US">Electron-phonon interactions in a solid are crucial for understanding many interesting material properties, such as transport properties and...

Combinatorial and guided screening of materials space with density-functional theory and related approaches has provided a wealth of hypothetical inorganic materials, which are...

<p>This archive provides the AiiDA workflows, metadata, and computational datasets associated with the study of vibrational frequencies and Stark tuning rates at...

<p>We use the self-consistent harmonic approximation (SSCHA) with machine learning interatomic potentials to calculate the effect of ¹⁸O...

<p>Hydrogen carriers that enable efficient transport and on-demand release of molecular hydrogen (H₂) are crucial for practical hydrogen-based...

<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...

We use symmetry analysis and density functional theory to show that changes in magnetic order at a surface with respect to magnetic order in the bulk can be generically...

<p>The quality, consistency, and information content of training data is often what determines the practical value of machine-learning models for atomistic simulations....

<p>We study the electronic structure and dynamical correlations in antiferromagnetic BiFeO₃, a prototypical room-temperature multiferroic, using a...

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

<p>Gaussian process (GP) regression provides a strategy for accelerating saddle point searches on high-dimensional energy surfaces by reducing the number of times the...

<p>This record contains the complete optimization trajectories, potential model, and analysis data for the Nudged Elastic Band (NEB) calculation of the ethylene + N$_2$O...

Recently, we introduced a class of molecular representations for kernel-based regression methods — the spectrum of approximated Hamiltonian matrices (SPAᴴM) — that takes...

<p>Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium...

<p>We present a systematic density-functional theory study of the effects of strain on the structural and electronic properties in vanadium dioxide...