First principles vibrational spectra of tetrahedrally-bonded glasses
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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 ...
Vibrationally resolved spectra provide a stringent test of the accuracy of theoretical calculations. We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab initio (OTF-AI) scheme to calculate the vibrationally resolved emission spectra of ...
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 ...
Connectedness and applied stress strongly affect elasticity in solids. In various amorphous materials, mechanical stability can be lost either by reducing connectedness or by increasing pressure. We present an effective medium theory of elasticity that ext ...
Two of the most successful methods that are presently available for simulating the quantum dynamics of condensed phase systems are centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD). Despite their conceptual differences, practical ...
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( ...
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 laser spectroscopic study on the structure and dynamics of cold host–guest inclusion complexes of crown ethers (CEs) with various neutral and ionic species in the gas phase is presented. The complexes with neutral guest species are formed by using supers ...