-
Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory
Trajectories and spin densities for the bulk hydrated electron at the MP2 level of theory. The data represent the first ab initio molecular dynamics study of the hydrated... -
Effect of charge self-consistency in DFT+DMFT calculations for complex transi...
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... -
DFT+DMFT study of oxygen vacancies in a Mott insulator
Oxygen vacancies are a common source of excess electrons in complex oxides. In Mott insulators, these additional electrons can induce a metal-insulator transition (MIT),... -
The Materials Cloud 2D database (MC2D)
Two-dimensional (2D) materials are among the most promising candidates for beyond silicon electronic and optoelectronic applications. Recently, their recognized importance,... -
OSCAR: An extensive repository of chemically and functionally diverse organoc...
We introduce OSCAR, a repository of thousands of experimentally derived (OSCAR seed and CSD-extracted) and combinatorially enriched organocatalysts (OSCAR!(NHC) and OSCAR!(DHBD)... -
Adsorbate chemical environment-based machine learning framework for heterogen...
Heterogeneous catalytic reactions are influenced by a subtle interplay of atomic-scale factors, ranging from the catalysts’ local morphology to the presence of high adsorbate...