相关论文: The hydration state of HO$^-$(aq)
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
Local polarization effects, induced by mono and divalent positive ions in water, influence (and in turn are influenced by) the large scale structural properties of the solvent. Experiments can only distinguish this process of interplay in a…
Developing a detailed understanding for the role of core electron excitation in liquid water under proton irradiation has become important due to the growing use of proton beams in radiation oncology. Using a first-principles,…
The experimental observation of collective behaviour in proton-proton and proton-nucleus collisions poses a fundamental theoretical question regarding the proper characterization of the initial state underlying hydrodynamic evolution. While…
Halogen bonding has emerged as an important noncovalent interaction in a myriad of applications, including drug design, supramolecular assembly, and catalysis. Current understanding of the halogen bond is informed by electronic structure…
We consider the possibility that solid molecular hydrogen is present in interstellar space. If so cosmic-rays and energetic photons cause ionisation in the solid leading to the formation of H6+. This ion is not produced by gas-phase…
The paper presents a model for liquid uranium dioxide, obtained by improving a simplified ionic model, previously adopted to describe the equation of state of this substance [1]. A "chemical picture" is used for liquid UO2 of stoichiometric…
Formic acid (HCOOH) and carbon dioxide (CO2) are simple species that have been detected in the interstellar medium. The solid-state formation pathways of these species under experimental conditions relevant to prestellar cores are primarily…
Context: In the laboratory, hydrogen peroxide (HOOH) was proven to be an intermediate product in the solid-state reaction scheme that leads to the formation of water on icy dust grains. When HOOH desorbs from the icy grains, it can be…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
The closure of cooperative chains of Hydrogen Bonding, HB, to form cycles can enhance cooperativity. Cycles of charge transfer can balance charge into and out of every site, eliminating the charge build-up that limits the cooperativity of…
The hydration free energy of a macromolecule is the central property of interest for understanding its distribution over conformations and its state of aggregation. Calculating the hydration free energy of a macromolecule in all-atom…
The osmotic coefficient of solutions of rod-like polyelectrolytes is considered by comparing current theoretical treatments and simulations to recent experimental data. The discussion is restricted to the case of monovalent counterions and…
The HDO/H2O ratio is a powerful diagnostic to understand the evolution of water from the first stages of star formation to the formation of planets and comets. Our aim is to determine precisely the abundance distribution of HDO towards the…
In this paper, we have studied the shapes coexistence in the 180-190Hg isotopes. The SO(6) representation of eigenstates and a transitional Hamiltonian in the Interacting Boson Model are used to consider the evolution from prolate to oblate…
We report the detection of OH+ and H2O+ in the z=0.89 absorber toward the lensed quasar PKS1830-211. The abundance ratio of OH+ and H2O+ is used to quantify the molecular hydrogen fraction (fH2) and the cosmic-ray ionization rate of atomic…
The dynamics for molecule formation, relaxation, diffusion, and desorption on amorphous solid water is studied in a quantitative fashion. We aim at characterizing, at a quantitative level, the formation probability, stabilization, energy…
The behavior of liquid water under an electric field is a crucial phenomenon in science and engineering. However, its detailed description at a microscopic level is difficult to achieve experimentally. Here we report on the first ab initio…
Glycerol titration distinguished from free water the local hydration shell involved in ATPase transition from active to inactive, with cooperativity for water n=16. Rat brain cortex: NE-stimulated and its basal AC in the absence of free…
The phase behaviour and dynamics of molecular ionic liquids are studied using primitive models and extensive computer simulations. The models account for size disparity between cation and anion, charge location on the cation, and…