Results 121 to 126 of about 372 (126)
Carbon Energy, EarlyView.This study proposed a structure‐designed benzohydrazide derivative, namely 4‐methoxybenzohydrazide (MeOBH), as an additive to regulate crystallization, passivate defects, optimize energy‐level structure, and enhance phase stability of β‐CsPbI3 perovskite films.
Haiyan Zhao +10 more
wiley +1 more source
Supramolecular Host‐Guest Complexation Dynamics by Cost‐Efficient Electronic Structure Methods
Chemistry – A European Journal, EarlyView.We present a cost‐effective multilevel workflow for the kinetic profiling of host–guest systems, illustrated with cucurbit[6]uril and alkylammonium cations. The method combines rapid docking and reaction path searches at the semi‐empirical level, with refinement of the results using modern density functional theory, accurately reproducing experiment ...
Thomas Gasevic +6 more
wiley +1 more source
Chemistry – A European Journal, EarlyView.Three 2‐phosphinophenylaluminum dichloride complexes were synthesized and characterized as novel intramolecular FLPs. These FLP systems exhibit high Lewis acidity and effectively activate challenging substrates including aliphatic ketones, imines, and esters. DFT analysis revealed that strain release and Al–P dynamics govern their reactivity. Abstract (
Yoshihiro Nishimoto +2 more
wiley +1 more source
Decoupling Redox Potentials and Excited State Energies in Substituted Chromium(III) Chromophores
Chemistry – A European Journal, EarlyView.Redox and excited state properties of organic and precious metal CT photocatalysts are strongly entangled. In contrast, redox potentials of polypyridine chromium(III) complexes, that feature purely metal‐centered SF states, are selectively tuned by incremental substituent effects of the CF3 group, while excited state energies and lifetimes remain ...
Steven Sittel +6 more
wiley +1 more source