Cryogenic infrared spectroscopy as a probe of structure and dynamics of biomolecules
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An asymmetric synthesis of the 3,5-dihydroxycyclohexanone subunit of baconipyrones A and B, as well as that of the hydroxydiketone subunit of baconipyrones C and D ((-)-(4S,6S)-4,6-dimethyl-5-hydroxynonan-3,7-dione), is described. Key steps include sulfur ...
An aq. soln. of peroxynitrous acid has been studied using first-principles mol. dynamics simulations based on d. functional theory. The relative Helmholtz energies of different conformers have been detd. via thermodn. integration with constraints. At contr ...
The cage-induced stabilization of fragments in excited electronic states following the UV-dissocn. of ICN in cryogenic matrixes is discussed. Emission spectra recorded upon ~A-band excitation of ICN in solid Ne, Ar and Kr exhibit a long progression of broa ...
The :T-stacking of oxidized thiophene oligomers is investigated using extensive ab initio quantum chemistry methods. Dimers of singly charged oligothiophenes are unstable in the gas phase but can be stabilized as bound dications in the singlet state by a p ...
The authors present a hybrid Car-Parrinello quantum mech./mol. mech. (QM/MM) approach that is capable of treating the dynamics of mol. systems in electronically excited states in complex environments. The potential energy surface in the excited state is de ...
The structural changes due to formation of electronic bubbles in solid D2 are studied by fluorescence, fluorescence-excitation, and fluorescence-depletion spectroscopy of the lowest Rydberg state, A 2S+(3ss), of the NO impurity. The A X band is strongly bl ...
The formation of sub-micron sized particulates has been studied in a low pressure (0.1 mbar) radio-frequency (13.56 MHz) capacitively coupled plasma discharge. Particles are studied in situ by infrared absorption spectroscopy, laser illumination and Cavity ...
We report on the direct absorption measurement of the polarization selection rules in a V-groove QWR waveguide. Attenuation measurements in a 1 mm long waveguide were performed from 10 K up to room temperature. These measurements yielded the QWR DOS select ...