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CONSPECTUS: The properties of transition metal complexes are interesting not only for their potential applications in solar energy conversion, OLEDs, molecular electronics, biology, photochemistry, etc. but also for their fascinating photophysical properti ...
The excited state non-adiabatic dynamics of polyatomic molecules, leading to the coupling of structural and electronic dynamics, is a fundamentally important yet challenging problem for both experiment and theory. Ongoing developments in ultrafast extreme ...
We investigate the sensitivity of X-ray absorption spectra, simulated using a general method, to properties of molecular excited states. Recently, Averbukh and co-workers [M. Ruberti et al., J. Chem. Phys. 140, 184107 (2014)] introduced an efficient and ac ...
X-ray absorption spectra of fac-[ReBr(CO)(3)(bpy)] near the Re L-3- and Br K-edges were measured in a steady-state mode as well as time-resolved at 630 ps after 355 nm laser pulse excitation. Relativistic spin-orbit time-dependent density functional theory ...
CONSPECTUS: Recent developments in nonadiabatic dynamics enabled ab inito simulations of complex ultrafast processes in the condensed phase. These advances have opened new avenues in the study of many photophysical and photochemical reactions triggered by ...
This thesis work concerns the development and applications of ultrafast optical techniques and in particular photon echo in the UV range (< 300 nm). Development of these techniques in the UV range is important for studying molecular dynamics in solution, s ...
Static and time-resolved X-ray absorption spectroscopy (XAS) is used to probe the solvent shell structure around iodide and iodine. In particular, we characterize the changes ob served upon electron abstraction of aqueous iodide, which reflects the transit ...
We investigate, theoretically, the joint relaxation of orbital and structure in postexcitation dynamics of Rydberg states of cluster BaArN (N = 250). Mixed quantum-classical dynamics is used to account for the nonadiabatic transitions among more than 160 e ...
Cu(I)-phenanthrolines are an important class of metal-organic molecules that exhibits much promise for solar energy harvesting and solar-driven catalysis applications. Although many experimental studies have been performed calling for high-level simulation ...
The advent of x-ray free electron lasers offers new opportunities for x-ray scattering (XRS) studies of ultrafast molecular dynamics in liquids, which have so far been limited to the 100 ps resolution of synchrotrons. In particular, anisotropic XRS induced ...
Institute of Physics (IoP) and Deutsche Physikalische Gesellschaft2012
