Related papers: Interaction of hydrogen peroxide molecules with no…
The uptake and sorption of charged molecules by responsive polymer membranes and hydrogels in aqueous solutions is of key importance for the development of soft functional materials. Here we investigate the partitioning of simple monoatomic…
The interactions of a protein, its phase behavior, and ultimately, its ability to function, are all influenced by the interactions between the protein and its hydration waters. Here we study proteins with a variety of sizes, shapes,…
Water ice is abundant both astrophysically, for example in molecular clouds, and in planetary systems. The Kuiper belt objects, many satellites of the outer solar system, the nuclei of comets and some planetary rings are all known to be…
We present a computational study into the adsorption properties of CO$_2$ on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy…
We study a solution of long polyanions (PA) with shorter polycations (PC) and focus on the role of Coulomb interaction. A good example is solutions of DNA and PC which are widely studied for gene therapy. In the solution, each PA attracts…
Recent experiments demonstrated that interfacial water dissociation (H2O = H+ + OH-) could be accelerated exponentially by an electric field applied to graphene electrodes, a phenomenon related to the Wien effect. Here we report an…
We extend the semiclassical two-step model for strong-field ionization that describes quantum interference and accounts for the Coulomb potential beyond the semiclassical perturbation theory to the hydrogen molecule. In the simplest case of…
The interaction of water with TiO2 is crucial to many of its practical applications, including photocatalytic water splitting. Following the first demonstration of this phenomenon 40 years ago there have been numerous studies of the rutile…
Water mediates a broad range of chemical reactions, including proton transfer, bond rearrangement, and conventional radical processes, defining a continuously expanding repertoire of intrinsic reactivity. However, roaming, a fundamental…
Ion beams have been widely applied in a few biological research fields such as radioactive breeding, health protection, and tumor therapy. Up to now many interesting and impressive achievements in biology and agriculture have been made.…
The effective interaction between two parallel strands of helical bio-molecules, such as deoxyribose nucleic acids (DNA), is calculated using computer simulations of the "primitive" model of electrolytes. In particular we study a simple…
We investigate a laser model for a resonant system of photons and ion cluster-solvated rotating water molecules in which ions in the cluster are identical and have very low, non-relativistic velocities and direction of motion parallel to a…
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…
The interaction between surface patches of proteins with different surface properties has a vital role to play driving conformational changes of proteins in different salt solutions. We demonstrate the existence of ion-specific attractive…
Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modelling by classical approaches cannot…
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 mechanism of cold- and pressure-denaturation are matter of debate. Some models propose that when denaturation occurs more hydrogen bonds between the molecules of hydration water are formed. Other models identify the cause in the density…
Recent reports on the formation of hydrogen peroxide (H$_2$O$_2$) in water microdroplets produced via pneumatic spraying or capillary condensation have garnered significant attention. How covalent bonds in water could break under such…
We study the breakup of $\text{H}_2^+$ exposed to super-intense, femtosecond laser pulses with frequencies greater than that corresponding to the ionization potential. By solving the time-dependent Schr\"odinger equation in an extensive…
A new simulation box setup is introduced for the precise description of the wavepacket evolution of two electronic systems in intense laser pulses. In this box, the regions of the hydrogen molecule H$_{2} $, and singly and doubly ionized…