The atomic specificity of X-ray spectroscopies provides a distinct perspective on molecular
electronic structure. For 3 d metal coordination and organometallic complexes, the …

The non-equilibrium dynamics of electrons and nuclei govern the function of photoactive
materials. Disentangling these dynamics remains a critical goal for understanding …

The ability to access panchromatic absorption and long-lived charge-transfer (CT) excited
states is critical to the pursuit of abundant-metal molecular photosensitizers. Fe (II) …

Metallo dithiolene complexes with biological and catalytic relevance are well-known for
having strong metal–ligand covalency, which dictates their valence electronic structures. We …

Zinc porphyrin solar cell dyes with donor− π–acceptor architectures combine light absorber
(π), electron-donor, and electron-acceptor moieties inside a single molecule with atomic …

We calculate resonant inelastic X-ray scattering spectra of pyrazine at the nitrogen K-edge in
the time domain including wavepacket dynamics in both the valence and core-excited state …

A scheme for simulations of resonant inelastic X-ray scattering (RIXS) cross-sections within
time-dependent density functional theory (TD-DFT) applying the restricted subspace …

Ru-complexes are widely studied because of their use in biological applications and
photoconversion technologies. We reveal novel insights into the chemical bonding of a …

Photochemically prepared transition-metal complexes are known to be effective at cleaving
the strong C–H bonds of organic molecules in room temperature solutions. There is also …

Photoinduced intramolecular electron transfer dynamics following metal-to-ligand charge-
transfer (MLCT) excitation of [Fe (CN) 4 (2, 2′-bipyridine)] 2−(1),[Fe (CN) 4 (2, 3-bis (2 …