相关论文: The hydration state of HO$^-$(aq)
Traces of water can profoundly alter the dielectric response of functional oxides, yet such effects have remained largely unrecognized in systems where colossal dielectric behaviour has been widely reported. Here, we investigate the impact…
Context. In dense clouds, hydrogenation reactions on icy dust grains are key in the formation of molecules, like formaldehyde, methanol, and complex organic molecules (COMs). These species form through the sequential hydrogenation of CO…
Interfaces between aqueous electrolytes and nanoporous carbons are involved in a number of technological applications such as energy storage and capacitive deionization. The disordered nature of the carbon materials makes it challenging to…
Liquid-liquid phase transition of hydrogen is at the center of hydrogen phase diagram as a promising route towards emergent properties such as the Wigner-Huntington metallization, superconductivity, and superfluidity. Here we report a study…
The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…
Hydrogen hydrates (HH) are a unique class of materials composed of hydrogen molecules confined within crystalline water frameworks. Among their multiple phases, the filled ice structures, particularly the cubic C2 phase, exhibit…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
Ion channels selectively transport ions, yet the underlying mechanisms remain elusive. We propose a physical model based on the Driven Damped Harmonic Oscillator (DDHO), where self-organizing turbulent structures in the ionic flow generate…
The hydrogen molecules $H_2$ and $(H_2)_2$ are analyzed with electronic correlations taken into account between the $1s$ electrons exactly. The optimal single-particle Slater orbitals are evaluated in the correlated state of $H_2$ by…
Water-solid interfaces pervade the natural environment and modern technology. On some surfaces, water-water interactions induce the formation of partially dissociated interfacial layers; understanding why is important to model processes in…
The hydrophobic effect (HE) is commonly associated with the demixing of oil and water at ambient conditions and plays the leading role in determining the structure and stability of biomolecular assembly in aqueous solutions. On the…
Astrochemical models can be greatly simplified, with obvious computational advantages, if the reaction networks for key species can be reduced to a bare minimum. In addition, if chemical equilibrium holds, then simple analytical solutions…
We study the relaxation dynamics of photoexcited Fe-II complexes dissolved in water and identify the relaxation pathway which the molecular complex follows in presence of a hydration shell of bound water at the interface between the complex…
We provide a fully analytical microscopic theory for the proton correlations in water ice $I_h$. We compute the full diffuse elastic neutron scattering structure factor, which we find to be in excellent quantitative agreement with Monte…
We report electronic structure calculations within density functional theory for the hydrated superconductor Na_{1/3}CoO_2(1.33)H_2O and compare the results with the parent compound Na_{0.3}CoO_2. We find that the intercalation of water…
Complex organic molecules (COMs) have been observed not only in the hot cores surrounding low- and high- mass protostars, but also in cold dark clouds. Therefore, it is interesting to understand how such species can be formed without the…
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+)…
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…
Methods: The microscopic equations of H2-formation and protonation are integrated numerically over time in such a manner that the overall structures evolve self-consistently under benign conditions. Results: The equilibrium H2 formation…
Hydrophobic solid-water interfaces underpin processes in nanofluidics, electrochemistry, and energy technologies. Microscopic insights into these systems are often inferred from our understanding of the air-water interface, which is assumed…