Related papers: The hydration state of HO$^-$(aq)
We review progress in the hydrodynamic description of heavy-ion collisions, focusing on recent developments in modeling the fluctuating initial state and event-by-event viscous hydrodynamic simulations. We discuss how hydrodynamics can be…
The object of this study is the kinetic process of solid-liquid first-order phase transition - melting of carbon dioxide CS-I hydrate with various cavity occupation ratios. The work was done within a framework of study on the local…
Hydrogen bond (H-bond) covalency has recently been observed in ice and liquid water, while the penetrating molecular orbitals (MOs) in the H-bond region of most typical water dimer system, (H2O)2, have also been discovered. However,…
Ionic liquids (ILs) gain much interest as possible electrolytes in the next generation of mixed-solid Li-ion batteries. However, such properties of ionic liquids as melting transition, diffusion, strength and structure of hydrogen bond…
The microscopic mechanism of the hydrogen-induced metal-insulator transition in SmNiO$_3$ is clarified by means of density-functional theory with the Hubbard U correction. While 100% of hydrogen doping per Ni atom has been supposed to be…
We present a continuum theory of electrolytes composed of a waterlike solvent and univalent ions. First, we start with a density functional $\cal F$ for the coarse-grained solvent, cation, and anion densities, including the Debye-H\"uckel…
In a recent Letter Scanlon and Watson reported their first principles results on hydrogen in Cu2O. Their main conclusions are: (1) an interstitial H in Cu2O prefers to occupy the tetrahedral site, which is coordinated with four Cu cations,…
Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of materials with desired properties, and require solving the…
Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV,…
We describe the atomic-level motions in caesium hydroxide monohydrate (CsOH$\cdot$H$_2$O), which is a chemical compound containing layers of water and hydroxide ions. At this composition, each oxygen is involved in three hydrogen bonds…
Despite widespread interest, a detailed understanding of the dynamics of proton transfer at interfaces is lacking. Here we use ab initio molecular dynamics to unravel the connection between interfacial water structure and proton transfer…
Hydrogen exhibits qualitatively different charge states depending on the host material, as nicely explained by the state-of-the-art impurity-state calculation. Motivated by a recent experiment [Nature 546, 124 (2017)], we show that the…
During aqueous corrosion, atoms in the solid react chemically with oxygen, leading either to the formation of an oxide film or to the dissolution of the host material. Commonly, the first step in corrosion involves an oxygen atom from the…
The chemistry of H2O, CO and other small molecular species in an isolated pre-stellar core, L1544, has been assessed in the context of a comprehensive gas-grain chemical model, coupled to an empirically constrained physical/dynamical model.…
Hydrogen bonds (HBs) play a crucial role in the physicochemical properties of ionic liquids (ILs). At present, HBs between cations and anions (Ca-An) or between cations (Ca-Ca) in ILs have been reported extensively. Here, we provided DFT…
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…
Carbon dioxide (CO$_2$) is one of the most important interstellar molecules. While it is considered that it forms on the surface of interstellar dust grains, the exact contribution of different chemical mechanisms is still poorly…
Solvation of ions is ubiquitous on our planet. Solvated ions have a profound effect on the behavior of ionic solutions, which is crucial in nature and technology. Experimentally, ions have been classified into "structure makers" or…
Non-adiabatic molecular dynamics simulations are used to analyze the role of different solvent degrees of freedom in the non-radiative relaxation of the first excited state of the hydrated electron. The relaxation occurs through a…
Reported here are results of theoretical calculations on the hexaaquoferric complex and deprotonated products to investigate the molecular mechanisms of hydrolysis of ferric ion in water. The combination of density functional electronic…