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In this correspondence, we introduce a dual-tree rational-dilation complex wavelet transform for oscillatory signal processing. Like the short-time Fourier transform and the dyadic dual-tree complex wavelet transform, the introduced transform employs quadr ...
We have developed a united atom (UA) nonpolarizable force field for 1-alkyl-3-methyl-imidazolium chloride ([Cnmim][Cl], n = 1, 2, 4, 6, 8), a potential solvent for the pretreatment of lignocellulosic biomass. The charges were assigned by fitting the electr ...
The photoexcitation and photoionization dynamics of sodium atoms deposited on the surface of helium nanodroplets and aromatic molecules (aniline, phenol and toluene) embedded in the interior of droplets have been investigated by a variety of spectroscopic ...
DFT methods in combination with NMR spectroscopy are used to investigate possible variants of the mol. structure of the ion pairs of the ionic liq. (IL) 1-ethyl-3-methylimidazolium tetrafluoroborate, [EMIM][BF4], in dichloromethane. According to the comput ...
X-ray induced anisotropic variations of cell parameters in porcine pancreatic elastase (PPE) were used in a multi-Pawley refinement in order to improve the deconvolution of overlapping peaks occurring in the high-angle region of the powder pattern. The ben ...
Molecular dynamics (MD) simulation of displacement cascades in Fe-0.1%He are used to investigate the synergistic effects of primary knock-on atoms (PKA) and He on the irradiation damage production at temperatures between 10 K and 523 K. The results indicat ...
Internal motions in proteins, such as oscillations of internuclear vectors u(NiHiN) of amide bonds about their equil. position, can be characterized by a local order parameter. This dynamic parameter can be detd. exptl. by measuring the longitudinal and tr ...
The photodissociation of (fluorinated) alkyl iodides in helium nanodroplets at a wavelength of 266 nm has been investigated by means of ion imaging techniques. It is found that a significant fraction of the created fragments escapes from the helium droplet ...
A functional integration approach – whose main ingredient is the Hubbard-Stratonovich transformation – for the quantum nonrelativistic many-fermion problem is investigated. With this method, the ground state energy correponds to a systematic expansion in p ...
The translational dynamics of CF3 in liquid helium have been investigated by photodissociating CF3I dissolved in helium droplets consisting of several thousands of atoms. The velocity distribution of CF3 fragments that have escaped from the droplets has be ...
