Vibrational spectra of vitreous SiO2 and vitreous GeO2 from first principles
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We have investigated the infrared spectra of the quarter-filled charge-ordered insulators delta-(EDT-TTF-CONMe2)(2)X (X=AsF6, Br) along all three crystallographic directions in the temperature range from 300 to 10 K. DFT-assisted normal mode analysis of th ...
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 ...
The dynamics and bonding of the complex hydride LiBH4 have been investigated by vibrational spectroscopy and density functional theory (DFT). The combination of infrared, Raman, and inelastic neutron-scattering (INS) spectroscopies on hydrided and deuterat ...
We present an experimental study of the complete in-plane dynamics of capillary self-alignment. The two translational (shift) and single rotational (twist) in-plane modes of square millimetric transparent dies bridged to shape-matching receptor sites throu ...
A systematic study of the Raman spectra of Pb(Zr1-xTix)O-3 (PZT) ceramics has been performed in a broad temperature interval (10-600 K) and a broad Ti/Zr concentration range around the morphotropic phase boundary (x = 0.25-0.70). The number of the spectral ...
This study compares the structure and decomposition behaviors of theα,β, and γ polymorphs of Ca(BH 4) 2 for hydrogen storage. Samples with different polymorphic contents are characterized using powder X-ray diffraction and vibrational spectroscopy. Decompo ...
Interfacial molecular dynamics are key to understanding many phenomena in technology and life sciences. We demonstrate a first step toward accessing vibrational dynamics at liquid-liquid and nanoscopic (bio)-interfaces using time-resolved sum-frequency sca ...
Swirling jets and vortices can both be unstable to the centrifugal instability but with a different wavenumber selection: the most unstable perturbations for swirling jets in inviscid fluids have an infinite azimuthal wavenumber, whereas, for vortices, the ...
Resonant absorption can be used as a filter for high energy neutron spectroscopy. Here we report the transmission of eight thin foil filters: erbium, indium, iridium, dysprosium, hafnium, gadolinium, cadmium and samarium, measured using neutron time-of-fli ...
We use rotational excitation spectroscopy with a scanning tunneling microscope to investigate the rotational properties of molecular hydrogen and its isotopes physisorbed on the surfaces of graphene and hexagonal boron nitride (h-BN), grown on Ni(111), Ru( ...