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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),... -
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...
