1,413 datasets found

<p><span lang="EN-US">The overall development of the machine learning force field (MLFF) has advanced rapidly, with a wide range of models emerging in recent years....

The increasing use of high-throughput computational chemistry demands rigorous methods for evaluating algorithm performance. We present a Bayesian hierarchical modeling paradigm...

<p>Hollow microgels are elastic polymer shells easily realizable in experiments. Recent works have shown the emergence of buckling events in dilute hollow microgels under...

<p>We propose an affinitive additive strategy featuring high donor number and dipole moment, exemplified by N,N-dimethylurea (DMU), to dynamically modulate Zn2+ solvation...

In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks....

<p>This dataset contains experimental and theoretical results from the study of heat transport in suspended single-crystal diamond cantilevers with sub-micrometer...

<p>Noncollinear magnets are notoriously difficult to describe within first-principles approaches based on density-functional theory (DFT) because of the presence of...

<p>This record contains the two-dimensional substructures identified using a novel  approach based on the crystal graph construction via Voronoi partition,...

<p>Functionalizing Silicon Nanowires (SiNWs) through covalent attachment of organic molecules offers diverse advantages, including surface passivation, introduction of new...

<p>Skutterudites are promising materials for thermoelectric and spintronics applications. Here we explore spin fluctuations in the FeSb3 skutterudite and their effect on...

<p>The 𝛽-pyrochlore is a charge ice – each tetrahedron of the pyrochlore lattice is occupied by two Ni2+ and two Cr3+ according to an ice rule, resulting in fully...

<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...

<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...

<p>Van der Waals (vdW) interactions play a crucial role in the formation of various systems. Two-dimensional (2D) metals have attracted considerable attention due to their...

<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>Understanding electrical resistivity in metals remains a central challenge in quantifying charge transport at finite temperature. Current first-principles calculations...

<p>Chalcogenide perovskites have emerged as a promising class of materials for the next generation of optoelectronic applications, with BaZrS3 attracting significant...

Structure determination of molecular solids through NMR crystallography relies on the generation of a comprehensive set of candidate crystal structures and on the comparison of...

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...

Here, we develop a self-assembly technique to synthesize 1-nm-thick rutile-structured high-entropy oxides (RuIrFeCoCrO₂) from naked metal ions assembly and oxidation at...