Related papers: Anomalous Water Penetration in $\text{Al}^{3+}$ Di…
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study the various intermolecular decay processes in ionized…
Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for…
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…
Astrophysical fluids under the influence of magnetic fields are often subjected to single-fluid or two-fluid approximations. In the case of weakly ionized plasmas however, this can be inappropriate due to distinct responses from the…
The recent study of viscoelastic amorphous oxychloride electrolytes has opened up a new field of research for solid-state electrolytes. In this work, we chose Li-Al-O-Cl system containing disordered structures with varying O/Cl ratio and…
Water's ability to self-dissociate into H$_3$O$^+$ and OH$^-$ ions is central to acid-base chemistry and bioenergetics. Recent experimental advances have enabled the confinement of water down to the nanometre scale, even to the…
Aqueous metal corrosion is a major economic concern in modern society. A phenomenon that has puzzled generations of scientists in this field is the so-called anomalous hydrogen evolution: the violent dissolution of magnesium under…
Hydroxide ion transport and structure in aqueous media is fundamental to many chemical and biological processes. Research on hydroxide behavior has primarily focused on a single fully solvated hydroxide, either as an isolated cluster or in…
Recent molecular simulation and integral equation results alkali-halide ion pair potentials-of-mean-force in water are discussed. Dielectric model calculations are implemented to check that these models produce that characteristic structure…
Electron dynamics in water are of fundamental importance for a broad range of phenomena, but their real-time study faces numerous conceptual and methodological challenges. Here, we introduce attosecond size-resolved cluster spectroscopy and…
A molecular level understanding of the properties of electroactive vanadium species in aqueous solution is crucial for enhancing the performance of vanadium redox flow batteries (RFB). Here, we employ Car-Parrinello molecular dynamics…
Compressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in…
Sub-nanometer aqueous clusters containing a single trivalent metal cation can exhibit charge-induced structural instabilities. Here, we present computational evidence that clusters containing a single \ce{Fe^{3+}}, \ce{Lu^{3+}}, or…
Dynamic fluctuations in hydrogen-bond network of water occur from femto- to nano-second timescale and provides insights into structural/dynamical aspects of water at ion-water interfaces. Employing terahertz spectroscopy assisted with…
Here we report the polarization dependent non-resonant second harmonic generation (SHG) measurement of the interfacial water molecules at the aqueous solution of the following salts: NaF, NaCl, NaBr, KF, KCl, and KBr. Through quantitative…
The hydrophobic effect is the dominant force which drives a protein towards its native state, but its physics has not been thoroughly understood yet. We introduce an exactly solvable model of the solvation of non-polar molecules in water,…
Dynamic structuring of water is a key player in a large class of processes underlying biochemical and technological developments today, the latter often involving electric fields. However, the anisotropic coupling between the water…
We report the observation of above-threshold dissociation of a multielectron molecular system, Na$_2^+$. The process is due to continuum-continuum transitions in a field-dressed molecular continuum. Three well resolved fragmentation…
The instability of organometal halide perovskites when in contact with water is a serious challenge to their feasibility as solar cell materials. Although studies of moisture exposure have been conducted, an atomistic understanding of the…
It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise…