Assessment of amide I spectroscopic maps for a gas-phase peptide using IR-UV double-resonance spectroscopy and density functional theory calculations
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We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically ...
The last decades have been punctuated by the development of revolutionary analytical technologies that have enabled the analysis of biomolecular structures and unraveled the roles they play in biological systems. However, certain classes of biomolecules re ...
Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...
The recent development of ultrafast extreme ultraviolet (XUV) coherent light sources bears great potential for a better understanding of the structure and dynamics of matter. Promising routes are advanced coherent control and nonlinear spectroscopy schemes ...
The control of molecular systems by electrical charge or light is a prerequisite for their application in nanoelectronics. Such potential has been uniquely exploited in quinone-based resorcin[4]arene cavitands that can act as molecular grippers, reversibly ...
Phase transitions and related anelastic effects are examined in Fe-xGa alloys (x =19 and 27 at.%) by means of in situ neutron diffraction, vibrating sample magnetometry, dilatometry, and three different mechanical spectroscopy techniques: torsion forced pe ...
Over the last decade, the spectroscopy of cryogenically cold ions iso- lated in the gas phase has been developed as a new tool for structural elucidations of biological molecules. Cooling allows for vibrational resolution in UV and IR spectra of small to m ...
Metal cations often play an important role in shaping the three-dimensional structure of peptides. As an example, the model system AcPheAla5LysH+ is investigated in order to fully understand the forces that stabilize its helical structure. In particular, t ...
The pivotal theory of molecular biology states that the structure of biomolecules is directly related to their function in living systems. In this way, the structural investigation of biological molecules allows understanding and intervening in the fundame ...
We report here our combination of cryogenic, messenger-tagging, infrared (IR) spectroscopy with ion mobility spectrometry (IMS) and mass spectrometry (MS) as a way to identify and analyze a set of human milk oligosaccharides (HMOs) ranging from trisacchari ...