141 datasets found

Further NMR spectroscopic data, SEC and DSC data for the polymerization and recycling experiments and optimised coordinates of the theoretical calulatios were deposited. Bruker...

<p>The existence of the hydroxyl ligand on a single- atom catalyst embedded in graphene, especially Fe(OH)−N4−C is suggested to improve the oxygen reduction...

<p>Ultrathin nanowires could play a central role in next-generation downscaled electronics. Here, we explore some of the most promising candidates identified from previous...

<p>The development of machine-learning models for atomic-scale simulations has benefitted tremendously from the large databases of materials and molecular properties...

Due to their abundant use in all-solid-state lasers, nonlinear optical (NLO) crystals are needed for many applications across diverse fields such as medicine and communication....

<p>Deorbitalization of a conventional meta-generalized-gradient exchange-correlation approximation replaces its dependence upon the Kohn-Sham kinetic energy density with a...

<p dir="ltr">Density functional theory (DFT) is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable...

The potential of adsorbed gaseous molecules to create shallow electronic states for thermally excited charge carrier transport and to engineer silicon transistor properties has...

<div> <p><span lang="EN-GB">Cadmium–porphyrin metal–organic frameworks combine the structural rigidity of the porphyrin core with the coordination...

A simultaneously accurate and computationally efficient parametrization of the energy and atomic forces of molecules and materials is a long-standing goal in the natural...

This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio...

Magnet/superconductor hybrid systems have been put forward as a platform for realizing topological superconductivity. We investigated the heterostructure of ferromagnetic...

This study combines machine learning (ML) and high-throughput calculations to uncover new ternary electrides in the A₂BC₂ family of compounds with the P4/mbm space group....

With increasing interest in Majorana physics for possible quantum bit applications, a large interest has been developed to understand the properties of the interface between a...

With increasing interest in Majorana physics for possible quantum bit applications, a large interest has been developed to understand the properties of the interface between a...

With increasing interest in Majorana physics for possible quantum bit applications, a large interest has been developed to understand the properties of the interface between a...

We present a density functional theory study of the oxygen reduction reaction (ORR) on a single atom catalyst embedded in graphene, namely, TM-N₄-C (TM = Fe and Co), using the...

Crystal-graph attention networks have emerged recently as remarkable tools for the prediction of thermodynamic stability and materials properties from unrelaxed crystal...

Comprehending the structure and dynamics of water is crucial in various fields such as water desalination, ion separation, electrocatalysis, and biochemical processes. While...

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped α-MnO₂ using density-functional theory with...