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 …
Simulating coherent multidimensional spectroscopy of nonadiabatic molecular processes: From the infrared to the x-ray regime
Crossings of electronic potential energy surfaces in nuclear configuration space, known as
conical intersections, determine the rates and outcomes of a large class of photochemical …
conical intersections, determine the rates and outcomes of a large class of photochemical …
Ultrafast spectroscopy of photoactive molecular systems from first principles: Where we stand today and where we are going
Computational spectroscopy is becoming a mandatory tool for the interpretation of the
complex, and often congested, spectral maps delivered by modern non-linear multi-pulse …
complex, and often congested, spectral maps delivered by modern non-linear multi-pulse …
Vibronic fine structure in the nitrogen photoelectron spectra from Franck-Condon simulation. II. Indoles
The vibronic coupling effect in nitrogen 1 s x-ray photoelectron spectra was systematically
studied for a family of 17 bicyclic indole molecules by combining Franck-Condon simulations …
studied for a family of 17 bicyclic indole molecules by combining Franck-Condon simulations …
A QM/MM study on the x-ray spectra of organic proton transfer crystals of isonicotinamides
G Ge, JR Zhang, SY Wang, M Wei… - The Journal of Physical …, 2022 - ACS Publications
Proton transfer (PT) in organic crystals creates localized charges and strong hydrogen
bonding (HB), making the self-consistent field (SCF) calculation of core-ionized and core …
bonding (HB), making the self-consistent field (SCF) calculation of core-ionized and core …
Overview of options for generating high-brightness attosecond x-ray pulses at free-electron lasers and applications at the European XFEL
S Serkez, G Geloni, S Tomin, G Feng… - Journal of …, 2018 - iopscience.iop.org
The generation of attosecond, highbrightness x-ray pulses is a matter of great interest given
their applications in the study of ultra-fast processes. In recent years, the production of x-ray …
their applications in the study of ultra-fast processes. In recent years, the production of x-ray …
Interpreting the Cu–O2 Antibonding Nature in Two Cu–O2 Complexes from Cu L-Edge X-ray Absorption Spectra
Cu–O2 structures play important roles in bioinorganic chemistry and enzyme catalysis,
where the bonding between the Cu and O2 parts serves as a fundamental research …
where the bonding between the Cu and O2 parts serves as a fundamental research …
MCNOX: A code for computing and interpreting ultrafast nonlinear X-ray spectra of molecules at the multiconfigurational level
W Hua - Computer Physics Communications, 2024 - Elsevier
This work describes a program for computing and analyzing the ultrafast (attosecond and
femtosecond) nonlinear X-ray spectra of molecules at the multiconfigurational quantum …
femtosecond) nonlinear X-ray spectra of molecules at the multiconfigurational quantum …
Multi-reference approach to the computation of double core-hole spectra
Double Core-Hole (DCH) states of small molecules are assessed with the restricted active
space self-consistent field and multi-state restricted active space perturbation theory of …
space self-consistent field and multi-state restricted active space perturbation theory of …
Multidimensional resonant nonlinear spectroscopy with coherent broadband x-ray pulses
New x-ray free electron laser (XFEL) and high harmonic generation (HHG) light sources are
capable of generating short and intense pulses that make x-ray nonlinear spectroscopy …
capable of generating short and intense pulses that make x-ray nonlinear spectroscopy …