1,299 datasets found

<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...

<p>Neural-network interatomic potentials (NNIPs) have transformed atomistic simulations, by enabling molecular dynamics simulations with near <em>ab...

<div> <div> <div> <p>The confining walls made by 2D materials are often considered as solid boundary conditions in studies of fluid transport through...

Quantum confinement endows two-dimensional (2D) layered materials with exceptional physics and novel properties compared to their bulk counterparts. Although certain two- and...

Charge carrier mobilities are critical parameters in halide perovskite solar cells, governing their average carrier velocity under an applied electric field and overall...

<p>Experiments involving resonant optical excitation of infrared-active phonons in crystals have emerged as a powerful new way to tune materials properties. A puzzling and...

<p>We investigate the absorption spectra of the F centers in MgO and CaO using material-specific hybrid functionals combined with time-dependent hybrid-functional theory...

Cu(In,Ga)Se2 (CIGSe) is a highly efficient absorber material in thin-film solar cells that demonstrates a unique ability to tolerate massive Cu deficiency, which is often...

<p>Phonon interactions from lattice anharmonicity govern thermal properties and heat transport in materials.<br>These interactions are described by n-th order...

Reproducibility in running scientific simulations on high-performance computing (HPC) environments is a persistent challenge due to variations in software and hardware stacks....

This study discloses the effect of hydrogen impurities on the local chemical bonding states and structure of amorphous alumina films by predicting measured Auger parameter...

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

<p>Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...

Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here,...