1,381 datasets found

Two-dimensional (2D) transition metal dichalcogenides (TMDs) exist in two polymorphs, referred to as 1T and 1H, depending on the coordination sphere of the transition metal...

This entry includes the MD trajectories of several semiconductor-water interfaces generated with ab initio molecular dynamics using the rVV10 density functional at the...

We develop a scheme for finite-size corrections of vertical transition energies and single-particle energy levels involving defect states with built-in ionic polarization in...

We investigate the structural, electronic, vibrational, power, and transport properties of the β allotrope of Ga₂O₃ from first...

On‐surface synthesis offers a versatile approach to prepare novel carbon‐based nanostructures that cannot be obtained by conventional solution chemistry. Graphene nanoribbons...

Materials for high-temperature environments are actively being investigated for deployment in aerospace and nuclear applications. This study uses computational approaches to...

AuNi is a classic long-studied fcc alloy combining a very "large" atom (Au) and a very "small" atom (Ni), and the large atomic size misfits suggest very high strengthening....

Amorphous formulations are increasingly used in the pharmaceutical industry due to their increased solubility, but their structural characterization at atomic-level resolution...

We present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schrödinger equation as an integral equation...

Uncertainty quantification is a central challenge in reliable and trustworthy machine learning. Naive measures such as last-layer scores are well-known to yield overconfident...

The record contains data that support our recent findings in the fabrication of cumulene containing polymers. Cumulene compounds are notoriously difficult to prepare and study...

Data includes the the ab initio molecular dynamic simulation of Li7P3S11 that was used to measure the performance of the GNNFF. The data is divided into training and testing...

Intramolecular singlet fission (iSF) has shown potential to improve the power conversion efficiency in photovoltaic devices by promoting the splitting of a photon-absorbing...

Electronic nearsightedness is one of the fundamental principles that governs the behavior of condensed matter and supports its description in terms of local entities such as...

We use density-functional theory plus dynamical mean-field theory to demonstrate the emergence of a metallic layer at the interface between the two Mott insulators LaTiO3 and...

Electron energy bands, which are studied to explain electronic and optical properties of crystalline solids, often exhibit degeneracies called band-structure nodes. Here, we...

We use piecewise-linear functionals to study the polaron energy landscape and hopping rates in 𝜷-Ga₂O₃, which we adopt as an example of an anisotropic material hosting multiple...

The use of machine learning to accelerate computer simulations is on the rise. In atomistic simulations, the use of machine learning interatomic potentials (ML-IAPs) can...

Donor-acceptor (D-A) extended copolymers have shown great potential to be exploited for intramolecular Singlet Fission (iSF) because of their modular tunability and intrinsic...

A comprehensive study of the electronic and structural phase transition from 1Tto T<sub>d</sub> in the bulk Weyl semimetal...