211 datasets found

On-surface synthesis relies on carefully designed molecular precursors that are thermally activated to afford desired, covalently coupled architectures. In a recent publication,...

Mg-Al mixed metal oxides (MMOs), derived from the decomposition of layered double hydroxides (LDHs), have been purposed as a material for CO2 capture of industrial plant...

The recently discovered vanadium-based Kagome metals AV₃Sb₅ (A = K, Rb, Cs) undergo a unique phase transition into charge-density wave (CDW) order which precedes both...

Seven imidazolium-based ionic liquids (ILs) with different anions and cations were investigated as catholytes for the CO₂ electrocatalytic reduction to CO over silver. A...

We present a combined study based on experimental measurements of infrared (IR) dielectric function and first-principles calculations of IR spectra and vibrational density of...

Classical turning surfaces of Kohn-Sham potentials separate classically-allowed regions (CARs) from classically-forbidden regions (CFRs). They are useful for understanding many...

Koopmans-compliant functionals provide an orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized...

Koopmans-compliant functionals provide a novel orbital-density-dependent framework for an accurate evaluation of spectral properties; they are obtained by imposing a generalized...

This dataset supports a systematic implementation of hybrid quantum-classical computational methods for investigating corrosion inhibition mechanisms on aluminum surfaces. The...

This record addresses inaccuracies in the widely-used GFN-xTB model when it comes to the description of organosilicon compounds. Here, an ab initio reference data set of 10000...

The screening arising from many-body excitations is a crucial quantity for describing ab-sorption and inelastic X-ray scattering (IXS) of materials. Similarly, the electron...

The poor ductility of hcp Mg is attributed to the low activity of non-basal slip systems and so activation of prismatic slip can aid ductility in rolled sheets by providing...

Determining the atomic structure of a surface is essential for reliable simulations and in-depth exploration of chemical and atomic-scale physical processes. Using Ge(110)...

The paper reports on a theoretical description of work function of TiN, which is one of the most used materials for the realization of electrodes and gates in CMOS devices....

The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the...

The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the...

The CO₂ hydrogenation reaction to produce methanol holds great significance as it contributes to achieving a CO₂-neutral economy. Previous research identified isolated Cu⁺...

Data for Properties of α-Brass Nanoparticles. 1. Neural Network Potential Energy Surface Jan Weinreich, Anton Römer, Martín Leandro Paleico, and Jörg Behler 53 841 reference...

We employ ab-initio electronic-structure calculations to investigate the charge-density waves and periodic lattice distortions in bilayer 2⁢H-NbSe₂. We demonstrate that the...

We present a large dataset of density functional theory calculations of thiophene (C4H4S) adsorbed on metallic and bimetallic (100) surfaces performed in Quantum Espresso. In...