Deciphering photoinduced catalytic reaction mechanisms in natural and artificial photosynthetic systems on multiple temporal and spatial scales using X-ray probes
Utilization of renewable energies for catalytically generating value-added chemicals is
highly desirable in this era of rising energy demands and climate change impacts. Artificial …
highly desirable in this era of rising energy demands and climate change impacts. Artificial …
Using X-ray free-electron lasers for spectroscopy of molecular catalysts and metalloenzymes
The metal centres in metalloenzymes and molecular catalysts are responsible for the
rearrangement of atoms and electrons during complex chemical reactions, and they enable …
rearrangement of atoms and electrons during complex chemical reactions, and they enable …
Activating dynamic atomic-configuration for single-site electrocatalyst in electrochemical CO2 reduction
One challenge for realizing high-efficiency electrocatalysts for CO2 electroreduction is
lacking in comprehensive understanding of potential-driven chemical state and dynamic …
lacking in comprehensive understanding of potential-driven chemical state and dynamic …
Direct observation of coherent femtosecond solvent reorganization coupled to intramolecular electron transfer
It is well known that the solvent plays a critical role in ultrafast electron-transfer reactions.
However, solvent reorganization occurs on multiple length scales, and selectively …
However, solvent reorganization occurs on multiple length scales, and selectively …
KiMoPack: A python Package for Kinetic Modeling of the Chemical Mechanism
Herein, we present KiMoPack, an analysis tool for the ki netic mo deling of transient
spectroscopic data. KiMoPack enables a state-of-the-art analysis routine including data …
spectroscopic data. KiMoPack enables a state-of-the-art analysis routine including data …
Progress in the theory of x-ray spectroscopy: From quantum chemistry to machine learning and ultrafast dynamics
The development of high-brilliance third-and fourth-generation light sources such as
synchrotrons and X-ray free-electron lasers (XFELs), the emergence of laboratory-based X …
synchrotrons and X-ray free-electron lasers (XFELs), the emergence of laboratory-based X …
Surface hop** dynamics on vibronic coupling models
Conspectus The simulation of photoinduced non-adiabatic dynamics is of great relevance in
many scientific disciplines, ranging from physics and materials science to chemistry and …
many scientific disciplines, ranging from physics and materials science to chemistry and …
Beyond the First Coordination Sphere─ Manipulating the Excited-State Landscape in Iron (II) Chromophores with Protons
K Witas, SS Nair, T Maisuradze, L Zedler… - Journal of the …, 2024 - ACS Publications
Molecular transition metal chromophores play a central role in light harvesting and energy
conversion. Recently, earth-abundant transition-metal-based chromophores have begun to …
conversion. Recently, earth-abundant transition-metal-based chromophores have begun to …
Capturing photochemical and photophysical transformations in iron complexes with ultrafast X-ray spectroscopy and scattering
KJ Gaffney - Chemical science, 2021 - pubs.rsc.org
Light-driven chemical transformations provide a compelling approach to understanding
chemical reactivity with the potential to use this understanding to advance solar energy and …
chemical reactivity with the potential to use this understanding to advance solar energy and …
Multifaceted Deactivation Dynamics of Fe(II) N-Heterocyclic Carbene Photosensitizers
Excited state dynamics of three iron (II) carbene complexes that serve as prototype Earth-
abundant photosensitizers were investigated by ultrafast optical spectroscopy. Significant …
abundant photosensitizers were investigated by ultrafast optical spectroscopy. Significant …