1,426 datasets found

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>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>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...

<div> <div> <div> <p>Dual function materials (DFMs) enable reactive carbon capture (RCC), an intensified approach to carbon dioxide capture and...

<p>The adsorption energies of perfluorobutanesulfonic acid, perfluorobutanoic acid, and trifluoroacetic acid on functionalized activated carbon are calculated from...

One essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality. While allowing better system-size...