Dominik Marx

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Compared to other ions, protons (H(+)) and hydroxide ions (OH(-)) exhibit anomalously high mobilities in aqueous solutions. On a qualitative level, this behaviour has long been explained by 'structural diffusion' the continuous interconversion between hydration complexes driven by fluctuations in the solvation shell of the hydrated ions. Detailed(More)
Topological defects in aqueous solution in the form of H(+)(aq) and OH(-)(aq) ions undergo anomalously fast transport via the structural Grotthuss diffusion mechanism. However, while the microscopic details of this process are well understood for H(+)(aq), the corresponding picture for OH(-)(aq) remains unresolved. Mechanistic scenarios proposed previously(More)
Many hydrogen-bonded liquids, molecular solids, and lowdimensional systems support anomalous diffusion mechanisms of topological charge defects created by the addition or removal of protons. The most familiar examples are the “classic” cases of aqueous acidic and basic solutions,1 where the defects appear in the form of hydrated hydronium (H3O) and(More)
Solvation of molecules in water is at the heart of a myriad of molecular phenomena and of crucial importance to understanding such diverse issues as chemical reactivity or biomolecular function. Complementing well-established approaches, it has been shown that laser spectroscopy in the THz frequency domain offers new insights into hydration from small(More)
A theory based on population correlation functions is introduced for connecting solvation topologies and microscopic mechanisms to transport kinetics of charge defects in hydrogen-bonded networks. The theory is tested on the hydrated proton by extracting a comprehensive set of relaxation times, lifetimes, and rates from ab initio molecular dynamics(More)
Ab initio molecular dynamics simulations were performed in order to study chemisorption, electronic properties, and desorption of glycine at wet pyrite surfaces focusing on the role of surface point defects. The change in the electronic structure and its influence on the chemical reactivity of the free FeS(2)(100) surface due to sulfur vacancies was studied(More)