Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals
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Contactless electroreflectance (CER) has been applied to study optical transitions between the ground and excited states in polar and a-plane nonpolar 2 nm wide GaN/Al0.12Ga0.88N quantum well (QW) structures. In addition to the fundamental transition, CER ...
Using a density-functional framework, we investigate the vibrational spectra of vitreous SiO2 to determine to what extent these spectra provide information about the medium-range structure of the oxide network. We carry out a comparative study involving th ...
The vibrational properties of vitreous GeSe2 are studied within the Becke-Lee-Yang-Parr (BLYP) generalized gradient approximation to density functional theory. For this purpose, we consider two models. The first one is derived from a chemically ordered net ...
The structural property and electric field response of a single perovskite PbTiO3 nanowire were investigated by means of synchrotron X-ray diffraction (XRD) with a micro X-ray beam. XRD 0-20 patterns and Raman spectra confirmed the formation of the perovsk ...
In this thesis, steric effects in the dissociative chemisorption of quantum state-prepared methane on single crystal surfaces of nickel (Ni(100) and Ni(110)) are detected and quantified for the first time. Exploiting a new, continuous-wave, high-power, sin ...
Experimental work has been done to determine changes in the particle shape of portlandite grown in the presence of different ions. To quantify the experimentally observed changes in morphology a new analysis tool was developed, allowing the calculation of ...
Infrared absorption spectroscopy enabling direct access to vibrational fingerprints of the molecular structure is a powerful method for functional studies of bio-molecules. Although the intrinsic absorption cross-sections of IR active modes of proteins are ...
Reflection and transmission as a function of temperature (5-300 K) have been measured on a single crystal of the magnetoelectric ferrimagnetic compound Cu2OSeO3 utilizing light spanning the far infrared to the visible portions of the electromagnetic spectr ...
Raman spectra are presented for the rare-earth nitrides SmN, GdN, DyN, ErN, and LuN measured with 633 and 514 nm excitation wavelengths and at temperatures above and below the Curie temperature. Frozen-phonon calculations are presented for the phonons at G ...
The timescales for structural changes in a single crystal of bismuth after excitation with an intense near-infrared laser pulse are studied with femtosecond pump-probe X-ray diffraction. Changes in the intensity and reciprocal-lattice vector of several ref ...