Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation
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Quantum chemical methods are important tools for the predictions of electronic structure and energetics of molecules providing the interpretation of spectroscopic experiments and reaction mechanisms. In this thesis, density functional theory (DFT) and wave ...
Ultra-short echo-time proton single voxel spectra of rat brain were obtained on a 14.1 T 26 cm horizontal bore system. At this field, the fitted linewidth in the brain tissue of adult rats was about 11 Hz. New, separated resonances ascribed to phosphocholi ...
The optical properties of small noble metal clusters have been studied by absorption and fluorescence for sizes between 1 and 10 atoms. The experimental technique consists in depositing size-selected clusters in a neon matrix and analyzing with a spectrome ...
The spectroscopy of Hg2 mols. in Ne matrixes was studied using absorption, excitation and emission spectroscopy. Emission spectra show fluorescence from the lowest A0g+ and the B1g states, sepd. by .apprx.1500 cm-1, to the ground state X0+g. Their excitati ...
We report for the first time the absorption and fluorescence spectra of gold dimers in a neon matrix. The dimer absorption spectra show the A←X transition predicted from measurements in the gas phase and not observed so far in a matrix, as well as the so-c ...
We performed fully first principles quantum mechanical calculations of the ground and excited state geometries and harmonic vibrational frequencies of two prototype cationic Ir(III) complexes showing high emission quantum efficiencies. Thanks to recent the ...
We present a systematic study of the time-integrated fluorescence of native bacteriorhodopsin, as a function of excitation wavelength across the visible absorption band. While the fluorescence max. is unaffected, the spectrum broadens on the high-energy si ...
The environment is important for the exact course of a chemical reaction. As an example of the strong influence of the environment on the reaction, this work studies the isomerization reaction of the chromophore retinal in the binding pocket of the protein ...
The absorption and emission spectra of the 3P1-1S0 transition of a Hg atom embedded in solid Ar were simulated using the mol. dynamics with quantum transitions algorithm to consider the nonadiabatic transitions between the three adiabatic states. The simul ...
Proton magnetic resonance spectroscopy (1H-MRS) has been used in a number of studies to noninvasively assess the temporal changes of lactate in the activated human brain. However, the results have not been consistent. The aim of the present study was to te ...