185 datasets found

<p>We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes....

Covalent organic frameworks (COFs) are materials of growing interest for electronic applications due to their tunable structures, chemical stability, and layered architectures...

Topological insulators have been studied intensively over the last decades. Among these materials, three-dimensional (3D) zirconium pentatelluride (ZrTe5) stands out as one of...

This dataset contains DFT and TD-DFT output files on neutral diradicals, cationic mixed valence compound and anionic mixed valence compounds discussed in the publication...

Recent advances in nanomaterials have pushed the boundaries of nanoscale fabrication to the limit of single atoms, particularly in heterogeneous catalysis. Single atom...

This repository contains the data used in Figures 2 and 3 of the manuscript titled "Ultrafast light-driven electronic and structural changes in LaFeO3 perovskites probed by...

This dataset contains (TD-)DFT calculations for a series of N-Tolanyl-phenochalcogenazines PZX in neutral and radical form with two different geometries. For the radicals, only...

<p><span lang="EN-GB">Understanding how oxide nanomorphology directs metal–support interactions is key to designing selective, low-cost catalysts. The...

<p>Strongly correlated physics arises from electron-electron scattering within partially filled orbitals. Organic molecules in open-shell configurations are therefore...

Nitroxides are widely used as probes and polarization transfer agents in spectroscopy and imaging.These applications require high stability towards reducing biological...

<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>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>Polyacene analogues, consisting of short acene segments separated by nonbenzenoid rings, offer intriguing electronic properties and magnetic interactions....

<p>The direct conversion of methane to methanol (DCMM) under continuous flow and atmospheric pressure offers notable environmental benefits and industrial promise, but...

<div> <div>DFT calculations were carried out using the CP2K and Quantum ESPRESSO packages to study the structural, electronic, and catalytic properties of platinum...

Theoretical raw data for the publication:  Yudhajit Bhattacharjee, Lukas Mielke, Mahmoud Al-Hussein, Shivam Singh, Karen Schaefer, Borja Rodriguez-Barea, Qiong Li, Anik...

Experimental data and software corresponding to the publication: "Magnetospectroscopic Studies of a Series of Fe(II) Scorpionate Complexes: Assessing the Relationship between...

<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>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...