Related papers: Complementary Eigen-Zundel Interpretation Reconcil…
The solvation structure of protons in aqueous media is highly relevant to electric properties and to proton transport in liquids and membranes. At ambient temperature, polar liquids display structural fluctuations on femto- to picosecond…
The transfer of a hydrated proton between water molecules in aqueous solution is accompanied by the large-scale structural reorganization of the environment as the proton relocates, giving rise to the Grotthus mechanism. The Zundel (H5O2+)…
Two-dimensional infrared spectroscopy experiments have presented new results regarding the dynamics of the hydrated excess proton (aka <q>hydronium</q> cation solvated in water). It has been suggested by these experiments that the hydrated…
Acid solutions exhibit a variety of complex structural and dynamical features arising from the presence of multiple interacting reactive proton defects and counterions. However, disentangling the transient structural motifs of proton…
The structure of the excess proton in liquid water has been the subject of lively debate from both experimental and theoretical fronts for the last century. Fluctuations of the proton are typically interpreted in terms of limiting states…
Signatures of solvated excess protons in infrared difference absorption spectra, such as the continuum band between the water bend and stretch bands, have been experimentally known for a long time, but the theoretical basis for linking…
In this work a series of analyses are performed on ab initio molecular dynamics (AIMD) simulations of a hydrated excess proton in water to quantify the relative occurrence of concerted hopping events and <span>rattling</span> events, and…
Aqueous radiation chemistry emerges through ultrafast proton transfer and ion-radical formation with unexplored energy-redistribution dynamics steering the subsequent reactions. We performed time-resolved disruptive probing on pure water…
Protons at the water/vapor interface are relevant for atmospheric and environmental processes, yet to characterize their surface affinity on the quantitative level is still challenging. Here we utilize phase-sensitive sum-frequency…
The most common species in liquid water, next to neutral H$_2$O molecules, are the H$_3$O$^+$ and OH$^-$ ions. In a dynamic picture, their exact concentrations depend on the time scale at which these are probed. Here, using a…
High-harmonic spectroscopy (HHS) in liquids promises real-time access to ultrafast electronic dynamics in the native environment of chemical and biological processes. While electron recollision has been established as the dominant mechanism…
Molecular dynamics simulations of supercritical water reveal distinctly different distance-dependent modulations of dipolar response and correlations in particle motion compared to ambient conditions. The strongly perturbed H-bond network…
Comparison of hydrodynamic and "hybrid" hydrodynamics+transport calculations to heavy-ion data inevitably requires the conversion of the fluid to particles. For dissipative fluids the conversion is ambiguous without additional theory input…
The infrared (IR) spectra of protonated water clusters encode precise information on the dynamics and structure of the hydrated proton. However, the strong anharmonic coupling and quantum effects of these elusive species remain puzzling up…
Understanding the nature of solvated electrons is important in studying a range of chemical and biological phenomena. This study investigates the structural and dynamical behavior of an excess electron in water, examining different…
Here I show that experimental and simulation data on liquid water using vibrational (infrared and Raman) and X-ray (absorption and emission) spectroscopies, as well as recent data from X-ray scattering, are fully consistent with a two-state…
The dynamics of excess protons in the protic ionic liquid ethylammonium formate (EAF) have been investigated from femtosecond to microseconds using visible pump mid-infrared probe spectroscopy. The pH-jump following visible photoexcitation…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…
Hydrated excess protons under hydrophobic confinement are a critical component of charge transport behavior and reactivity in nanoporous materials and biomolecular systems. Herein excess proton confinement effects are computationally…