1,323 datasets found

<p>The dataset provides records of creep properties for structural materials used in nuclear applications, focusing on the influence of specimen dimensions on...

<p>In this paper, we present and benchmark our first-principles calculations of magnon dispersions and wave functions in monolayer Cr trihalides using the finite-momentum...

<p>Phase change materials are exploited in several enabling technologies such as storage class memories, neuromorphic devices and memories embedded in microcontrollers. A...

<p>In this paper, we show many-body calculations of magnon-phonon (mag-ph) coupling based on the ab initio Bethe-Salpeter equation. We derive expressions for mag-ph...

<p>The dataset provides records of creep properties for structural materials used in nuclear applications, focusing on the influence of specimen dimensions on...

<p>The dataset provides records of creep properties for structural materials used in nuclear applications, focusing on the influence of specimen dimensions on...

<div> <p><span><span lang="EN-US">PROTACs are of high interest because of their ability to target previously challenging disease-related proteins....

<p>We present a comprehensive first-principles study of the magnetoresistance in ZrSiX (X = S, Se, Te) topological nodal-line semimetals. Our study demonstrates that all...

<p>The inner structure of polymeric microgels critically influences their responsiveness and potential applications, yet remaining challenging to resolve at molecular...

<p><span dir="ltr">Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling appli</span><span dir="ltr">cations in...

<p><span dir="ltr">Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling appli</span><span dir="ltr">cations in...

<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>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>A molecular level understanding of surface chemistry involved in the focused electron beam induced deposition (FEBID) with metalorganic molecules is crucial for...

<p>Density functional theory calculations have been a pillar of computational materials science in the past two decades, and the recent development of AI and data-driven...

<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...

<p>ZnO nanoparticle powders are an important and common starting material for functional devices that require the highest purity for electronic and optical applications....

<p>Machine-learning interatomic potentials (MLIPs) have greatly extended the reach of atomic-scale simulations, offering the accuracy of first-principles calculations at a...

<p>The electron-phonon Wannier interpolation (EPWI) method is an efficient way to compute the properties of electron-phonon interactions (EPIs) accurately. This...