Jesper Norell

TL;DR: The OpenMolcas environment is described and features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism and properties are described.

TL;DR: This article provides a comprehensive overview of the main features of the MOLCAS/OpenMolcas code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.

TL;DR: It is demonstrated how ultrafast resonant inelastic X-ray scattering can help characterize local charge distributions around catalytic metal centers in short-lived charge-transfer excited states, as a step toward future rationalization and tailoring of photocatalytic capabilities of transition-metal complexes.

TL;DR: The orbital‐specific electronic structure and its ultrafast dynamics accessed with resonant inelastic X‐ray scattering at the N‐1s level using synchrotron radiation and the soft X-ray free‐electron laser LCLS provide direct evidence for this controlled photoinduced molecular deformation and its ultrashort timescale.

TL;DR: Inversion-symmetry separation of electronic state manifolds in RIXS enables identification of transient species in photo-chemical dynamics.