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Experimental Data to the publication „From real waste to real value - Highly ...
Further information of analytic methods and general synthesis were deposited. Furthermore NMR spectra for the determination of rate constants and thermodynamics are published.... -
Colloidally Stable PbS QDs inks Toward Scalable and Efficient Short-wavelengt...
Data for the manuscript 'Colloidally Stable PbS QDs inks Toward Scalable and Efficient Short-wavelength Infrared Photodetectors'. The dataset contains the raw (and processed)... -
A carbazole-based self-assembled monolayer as the hole transport layer for ef...
Mixed tin/lead (Sn/Pb) perovskites have the potential to achieve higher performances in single junction solar cells compared to Pb-based compounds. The best Sn/Pb based devices... -
In search of the electron-phonon contribution to total energy
<p>The total energy is a fundamental characteristic of solids, molecules, and nanostructures. In most first-principles calculations of the total energy, the nuclear... -
Modeling the equilibrium vacancy concentration in multi-principal element all...
<p>This dataset contains a list of <a... -
Comparative study of magnetic exchange parameters and magnon dispersions in N...
<p>Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet,... -
Comparing the latent features of universal machine-learning interatomic poten...
<p>The past few years have seen the development of ``universal'' machine-learning interatomic potentials (uMLIPs) capable of approximating the ground-state potential... -
Two-dimensional RMSD projections for reaction path visualization and validation
<p>This record contains the complete optimization trajectories, potential model, and analysis data for the Nudged Elastic Band (NEB) calculation of the ethylene + N$_2$O... -
Extensive band gap tunability in covalent organic frameworks via metal interc...
Covalent organic frameworks (COFs) are materials of growing interest for electronic applications due to their tunable structures, chemical stability, and layered architectures... -
Probing high-energy electronic excitations in the Shastry-Sutherland compound...
<p>The Shastry-Sutherland compound SrCu<sub>2</sub>(BO<sub>3</sub>)<sub>2</sub> (SCBO) is a paradigmatic low-dimensional quantum spin... -
Replication Data for: First-principles studies of fermiology in topological p...
Topological insulators have been studied intensively over the last decades. Among these materials, three-dimensional (3D) zirconium pentatelluride (ZrTe5) stands out as one of... -
Long-range current-induced spin accumulation in chiral crystals
Chiral materials, similarly to human hands, have distinguishable right-handed and left-handed enantiomers which may behave differently in response to external stimuli. Here, we... -
Replication Data for: Origin of the yield stress anomaly in L12 intermetallic...
Data for the manuscript "Origin of the yield stress anomaly in L12 intermetallics unveiled with physically-informed machine-learning potentials",... -
Cobalt-based perovskite oxides as catalysts for acidic oxygen evolution reaction
<p><span>Cobalt-based oxides have been investigated as potential alternatives to Ir/Ru-based oxides for catalyzing the oxygen evolution reaction (OER) in acidic... -
On-surface synthesis of tailored organic platforms for single metal atoms
Recent advances in nanomaterials have pushed the boundaries of nanoscale fabrication to the limit of single atoms, particularly in heterogeneous catalysis. Single atom... -
Importance of non-adiabatic effects on Kohn anomalies in 1D metals
<p>Kohn anomalies are kinks or dips in phonon dispersions which are pronounced in low-dimensional materials. We investigate the effects of non-adiabatic phonon self-energy... -
Robust Wannierization including magnetization and spin-orbit coupling via pro...
<div>Maximally-localized Wannier functions (MLWFs) are widely employed as an essential tool for calculating the physical properties of materials due to their localized... -
Mass-zero constrained molecular dynamics for electrostatic interactions
<p>Optimal exploitation of supercomputing resources for the evaluation of electrostatic forces remains a challenge in molecular dynamics simulations of very large systems.... -
Oxidative stress in pancreatic alpha and beta cells as a selection criterion ...
The clinical success of islet transplantation is limited by factors including inflammation that leads to graft failure, acute ischemia, stress upon transplantation, and... -
Guidelines for the optimization of hafnia-based ferroelectrics through superl...
Data supporting the "Guidelines for the optimization of hafnia-based ferroelectrics through superlattice engineering" manuscript.
