Related papers: The hydration state of HO$^-$(aq)
Usually the ions in solid are in the positive oxidation states or in the negative oxidation state depending upon the chemical environment. It is highly unusual for an ion having both positive as well as negative oxidation state in a…
The strength of hydrogen bonding in water is stronger than that of van der waals interaction, therefore water may play an important role in the process of hydrophobic effects. When a hydrophobic solute is dissolved into water, an interface…
We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% H$_2$O.We find that, for temperatures of 3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the silica…
The formation of energetically favourable and metastable mineral phases within the Fe-H2O system controls the long-term mobility of iron complexes as well as other aqueous phase constituents in natural aquifers, soils and other…
The molecular species hydrogen peroxide, HOOH, is likely to be a key ingredient in the oxygen and water chemistry in the interstellar medium. Our aim with this investigation is to determine how abundant HOOH is in the cloud core {\rho} Oph…
A basic model of hydrogen bonds related to $\rm{H}_2\rm{O}$, which is adapted from the Jaynes--Cummings model, is suggested, and its different dynamic features are studied theoretically. In this model, the making and breaking of hydrogen…
We examined O:H-O bond relaxation under compression,heating,molecular undercoordination and claimed a universal resolution to the best-known mysteries of water ice such as ice foating, ice slipperiness, relegation and warm water cools…
In this manuscript, we present a general computational method for characterizing the molecular structure of liquid water interfaces as sampled from atomistic simulations. With this method, the interfacial structure is quantified based on…
The binding-energy differences for $^{163}\mathrm{Ho}^{q+}$ and $^{163}\mathrm{Dy}^{q+}$ ions with ionization degrees $q = 38$, $39$, and $40$ are calculated. The calculations are performed using the large-scale relativistic…
During many of its applications (especially as a catalyst support material), MoO3 acts as a medium for hydrogen storage via hydrogen spillover (H atom donation from proton and electron sources to a support), for which the energetics of H…
The quantum path integral/classical liquid-state theory of Chandler and co-workers, created to describe an excess electron in solvent, is re-examined for the hydrated electron. The portion that models electron-water density correlations is…
Using density-functional theory in combination with a thermodynamic formalism we calculate the relative stability of various structural models of the polar O-terminated (000-1)-O surface of ZnO. Model surfaces with different concentrations…
We study the chemical potential of water as a function of charge based on perturbation theory. By calculating the electrostatic-energy fluctuations of two states (fully charged and uncharged) we are able to determine accurate values for the…
We resolved the hydrogen bond transition from the mode of ordinary water to its hydration in terms of its phonon stiffness (vibration frequency shift), order of fluctuation (line width), and number fraction (phonon abundance) upon chage…
Despite the widespread use of zeolites in chemical industry, their formation process is not fully understood due to the complex and heterogeneous structure of traditional synthesis media. Hydrated silicate ionic liquids (HSILs) have been…
Freezing of water is arguably one of the most common phase transitions on Earth and almost always happens heterogeneously. Despite its importance, we lack a fundamental understanding of what makes substrates efficient ice nucleators. Here…
Ionic liquids (ILs) feature a tailorable and wide range of structural, chemical and electronic properties that make this class of materials suitable to a broad variety of forefront applications in next-generation electronics. Yet, their…
$Aims$: We revisit with new augmented accuracy the theoretical dynamics of basic isotope exchange reactions involved in the $^{12}$C/$^{13}$C, $^{16}$O/$^{18}$O, and $^{14}$N/$^{15}$N balance because these reactions have already been…
Hydrogen-bond forms a pair of asymmetric, coupled, H-bridged oscillators with ultra-short-range interactions and memory. hydrogen bond cooperative relaxation and the associated binding electron entrapment and nonbonding electron…
The prototypical Hydrogen bond in water dimer and Hydrogen bonds in the protonated water dimer, in other small molecules, in water cyclic clusters, and in ice, covering a wide range of bond strengths, are theoretically investigated by…