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The base hydrolysis reaction of Co(NH3)5Cl2+ was investigated using density functional theory and molecular orbital methods. Geometries and energies of conjugate bases, intermediates, transition states, and minimum energy crossing points were computed. For ...
Graphene is theoretically expected to be a highly suitable material for spintronic and quantum computation applications. Current experimental reports assign surprisingly low spin lifetimes to graphene and related carbon structures. Recently, we showed a so ...
We present a model Hamiltonian to study the nonadiabatic dynamics of photoexcited Cu(dmp)(2), (dmp = 2,9-dimethyl-1,10-phenanthroline). The relevant normal modes, identified by the magnitude of the first order coupling constants, correspond closely to ...
Since the pioneering work of Hirschfeld, it is known that time-integrated emission (TiEm) of a fluorophore is independent of fluorescence quantum yield and illumination intensity. Practical implementation of this important result for determining exact prob ...
Time-resolved photoelectron spectroscopy can obtain detailed information about the dynamics of a chemical process on the femtosecond timescale. The resulting signal from such detailed experiments is often difficult to analyze and therefore theoretical calc ...
The scope of this thesis is the electronically excited state dynamics of protonated peptides and their photofragmentation mechanism. UV radiation induces fragmentation of biological molecules and might cause various diseases, such as cataracts or skin canc ...
We present evidence that following near-UV excitation, protonated tyrosine- or phenylalanine–containing peptides undergo intersystem crossing to produce a triplet species. This pathway competes with direct dissociation from the excited electronic state and ...
The proton spins in a large naphthalene single crystal have been very efficiently polarized using optically excited triplet states of fully deuterated pentacene (C22D14) guest molecules. In a field of 0.3 T a proton polarization of 0.50 has been achieved. ...
The photophysics and excited-state dynamics of two dyads consisting of either a free-base or a zinc-tetraphenylporphyrin linked through a rigid bridge to a core-substituted naphthalenediimide (NDI) have been investigated by femtosecond-resolved spectroscop ...
By measuring the THz electron spin resonance (ESR) transmission spectra and high-field magnetization on the spin-gapped system CuTe2O5, we identified the singlet-triplet excitations in the dimerized non-magnetic ground state. The determined spin-gap value ...
