54 datasets found

Combinatorial and guided screening of materials space with density-functional theory and related approaches has provided a wealth of hypothetical inorganic materials, which are...

We extend the quasiparticle self-consistent approach beyond the GW approximation by using a range-separated vertex function. The developed approach yields band gaps, dielectric...

Materials are often represented in machine learning applications by (chemical-)geometric descriptions of their atomic structure. In this work, we propose an alternative...

Photocatalytic water splitting has attracted considerable attention for renewable energy production. Since the first reported photocatalytic water splitting by titanium dioxide,...

The C-F activation is one of the important processes in chemical synthesis. Here, we studied the hydrodefluorination of PhCF3 with SiMe2Ph-H catalyzed by Ni(0) complexes. The...

The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of hydrogen atoms....

We introduce OSCAR, a repository of thousands of experimentally derived (OSCAR seed and CSD-extracted) and combinatorially enriched organocatalysts (OSCAR!(NHC) and OSCAR!(DHBD)...

We introduce OSCAR, a repository of thousands of experimentally derived (OSCAR seed and CSD-extracted) and combinatorially enriched organocatalysts (OSCAR!(NHC) and OSCAR!(DHBD)...

Through quasiparticle self-consistent GW, we investigate the electronic structure of the antiferromagnetic ground state of four transition-metal monoxides: MnO, FeO, CoO, and...

A strong driving force for charge separation and transfer in semiconductors is essential for designing effective photoelectrodes for solar energy conversion. While defect...

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...

We investigate the effect of charge self-consistency (CSC) in density-functional theory plus dynamical mean-field theory calculations compared to simpler "one-shot" calculations...

Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity,...

This file contains all the data, as well as the code necessary to reproduce the results of Jae-Mo Lihm and Samuel Ponce, "Non-perturbative self-consistent electron-phonon...

The choice of the ideal material employed in selector devices is a tough task both from the theoretical and experimental side, especially due to the lack of a synergistic...

A recently developed bottom-up synthesis strategy enables the fabrication of graphene nanoribbons with well-defined width and non-trivial edge structures from dedicated...

Using vertex-corrected quasiparticle self-consistent GW schemes, we address the electronic structure of two manganese dioxide polymorphs, α-MnO₂ and β-MnO₂. In particular, we...

For decades transition-metal oxides have generated a huge interest due to the multitude of physical phenomena they exhibit. In this class of materials, the rare-earth...

Topological crystalline insulators (TCIs) are insulating electronic states with nontrivial topology protected by crystalline symmetries. Recently, theory has proposed new...