Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods
The emergence of state-of-the-art X-ray light sources has paved the way for novel
spectroscopies that take advantage of their atomic specificity to shed light on fundamental …
spectroscopies that take advantage of their atomic specificity to shed light on fundamental …
Multiscale electrostatic embedding simulations for modeling structure and dynamics of molecules in solution: a tutorial review
AO Dohn - International Journal of Quantum Chemistry, 2020 - Wiley Online Library
The main concepts and important technical details of electrostatic embedding quantum
mechanics/molecular mechanics (QM/MM) simulations are explained and illustrated with the …
mechanics/molecular mechanics (QM/MM) simulations are explained and illustrated with the …
Ferricyanide photo-aquation pathway revealed by combined femtosecond Kβ main line and valence-to-core x-ray emission spectroscopy
Reliably identifying short-lived chemical reaction intermediates is crucial to elucidate
reaction mechanisms but becomes particularly challenging when multiple transient species …
reaction mechanisms but becomes particularly challenging when multiple transient species …
Photochemical and photophysical dynamics of the aqueous ferrate (VI) ion
Ferrate (VI) has the potential to play a key role in future water supplies. Its salts have been
suggested as “green” alternatives to current advanced oxidation and disinfection methods in …
suggested as “green” alternatives to current advanced oxidation and disinfection methods in …
Quantifying photoinduced polaronic distortions in inorganic lead halide perovskite nanocrystals
The development of next-generation perovskite-based optoelectronic devices relies critically
on the understanding of the interaction between charge carriers and the polar lattice in out …
on the understanding of the interaction between charge carriers and the polar lattice in out …
Ag (I)-Promoted Substitution of Cyanide from Hexacyanoferrate (II) with Pyrazine: A Kinetic and Mechanistic Study
The kinetic spectrophotometric study of Ag (I)-promoted production of [Fe (CN) 5PZA] 3–was
performed by monitoring the absorbance at 440 nm, the λmax of yellow-colored complex [Fe …
performed by monitoring the absorbance at 440 nm, the λmax of yellow-colored complex [Fe …
Integrated quantum-classical protocol for the realistic description of solvated multinuclear mixed-valence transition-metal complexes and their solvatochromic …
Linear cyanide-bridged polymetallic complexes, which undergo photoinduced metal-to-
metal charge transfer, represent prototypical systems for studying long-range electron …
metal charge transfer, represent prototypical systems for studying long-range electron …
Near-quantitative predictions of the first-shell coordination structure of hydrated first-row transition metal ions using K-edge X-ray absorption near-edge spectroscopy
The solvation structure of transition metal ions is important for applications in geochemistry,
biochemistry, energy storage, and environmental chemistry. We study the X-ray absorption …
biochemistry, energy storage, and environmental chemistry. We study the X-ray absorption …
[HTML][HTML] Solution phase high repetition rate laser pump x-ray probe picosecond hard x-ray spectroscopy at the Stanford Synchrotron Radiation Lightsource
We present a dedicated end-station for solution phase high repetition rate (MHz) picosecond
hard x-ray spectroscopy at beamline 15-2 of the Stanford Synchrotron Radiation …
hard x-ray spectroscopy at beamline 15-2 of the Stanford Synchrotron Radiation …
Manipulating valence and core electronic excitations of a transition-metal complex using UV/Vis and X-ray cavities
We demonstrate how optical cavities can be exploited to control both valence-and core-
excitations in a prototypical model transition metal complex, ferricyanide ([Fe (III)(CN) 6] 3−) …
excitations in a prototypical model transition metal complex, ferricyanide ([Fe (III)(CN) 6] 3−) …