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Molecular Structure and Dynamics

The Molecular Structure and Dynamics group combines and integrates mass spectrometry with IR spectroscopy, enabling them to obtain infrared spectral fingerprints for mass-selected ions inside the mass spectrometer. They apply infrared ion spectroscopy in various analytical challenges of identifying molecular structures of low-abundance compounds within complex mixtures, e.g. in biomarker discovery.

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Unravelling the deprotonation isomers of sulfobenzoic acid produced via electrospray ionization: A combined infrared spectroscopy and quantum chemical study

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Identification of fluoroquinolone protonation isomers in mass spectrometry using ion mobility spectrometry and infrared ion spectroscopy

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Characterization of Manganese Oxidation States in Diguanidylpyridine Complexes by Vibrational Dissociation Spectroscopy and DFT Calculations

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Revisiting Experimental and Computational Bond Dissociation Energies in Copper(I) Oxazoline Complexes through IRMPD Spectroscopy

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The Computed Microwave Spectrum of the Protonated Fullerene C60H+

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Reference-Free Structure Elucidation of N–O Heterocyclic Ring Systems with Infrared Ion Spectroscopy: A Test Case of the Isoxazoline Insecticide Isocycloseram and Its MS/MS Fragment

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Interpreting In-operando ESI-MS in Cu-Mediated C–H Carboxylation through Structural and Energetic Constraints

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Unveiling Ciprofloxacin Protonation Isomers: an Integrated Approach with Mass Spectrometry, Ion Mobility Spectrometry and Infrared Ion Spectroscopy

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Emerging investigator series: mass spectrometry coupled to infrared ion spectroscopy – distinguishing positional isomers of chlorinated nucleoside analogues – novel disinfection byproducts

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Oxidation Products of S-Adenosyl Methionine Probed by Infrared Multiple Photon Dissociation Spectroscopy

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