Automated search of minimum-energy conical intersections with projected metadynamics

The Journal of Chemical Physics, Journal Year: 2025, Volume and Issue: 162(5)

Published: Feb. 3, 2025

We present a new method for the automated search of minimum-energy conical intersections (MECIs) based on metadynamics. In this method, two independent forces are constructed and projected into minimization subspace constraint subspace, respectively. One force is directed toward point, while other intersection seam. The root-mean-square deviation bias potential added to energy surface structure escape from already explored regions. additional function used enable reach different seams. This can be systematically automatically searching MECIs or exploring Compared penalty function-based metadynamics more effective stable in MECIs. Furthermore, combined with any kind constraint, whether geometric non-geometric, making it generalized tool constrained minimum.

Language: Английский

Bioinspired copper-catalysed nitrous oxide reduction with simultaneous N–H or O–H bond oxidation

Catalysis Science & Technology, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

Tuning selectivities with oxidants: O 2 oxidises methanol to the carboxylate level and N it formaldehyde level.

Language: Английский

Marcus Inverted Region in Organic Long-Persistent Luminescence Host-Guest Systems Designed from Thermally Activated Delayed Fluorescence Molecule: A Mechanism Study

Journal of Materials Chemistry C, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

OLPL can be observed by doping TADF guest molecules into specific host materials, the mechanism of which is revealed using theoretical investigation.

Language: Английский