Related papers: Energy transfer and restructuring in amorphous sol…
Understanding the interaction between metal ions and their aqueous environment is fundamental in many areas of chemistry, biology, and environmental science. In this study, we investigate the electronic structure of hydrated calcium ions,…
We measured the binding energy of N$_2$, CO, O$_2$, CH$_4$, and CO$_2$ on non-porous (compact) amorphous solid water (np-ASW), of N$_2$ and CO on porous amorphous solid water (p-ASW), and of NH$_3$ on crystalline water ice. We were able to…
Ultrafast, time-resolved spectroscopies enable the direct observation of non-equilibrium processes in condensed-phase systems and have revealed key insights into energy transport, hydrogen-bond dynamics, and vibrational coupling. While ab…
The results of studies on the properties of ordinary and heavy water subjected to sharp mechanical impacts at acoustic repetition frequency are presented. Experimental evidence for the phenomenon of acoustically induced nuclear processes in…
Hydrogen bonding interactions between biological chromophores and their surrounding protein and solvent environment significantly affect the photochemical pathways of the chromophore and its biological function. A common first step in the…
We study the hydrodynamic response of the AdS electron star in the vector sector, and compute the correlation functions and the transverse conductivity of the dual field theory. The system exhibits hydrodynamic behavior at low temperatures…
The interplay between the Fermi sea anisotropy, electron-electron interaction, and localization phenomena can give rise to exotic many-body phases. An exciting example is an anisotropic two-dimensional (2D) Wigner solid (WS), where…
Irradiation of solid surfaces with intense ultrashort laser pulses represents a unique way of depositing energy into materials. It allows to realize states of extreme electronic excitation and/or very high temperature and pressure, and to…
Candidates for random network media include, e.g., systems consisting of long, flexible macromolecules cross-linked (i.e., permanently bonded) together at random to form the network. Owing to the random architecture, the characteristics of…
In order to study the heating process of water by the microwaves of 2.5-20GHz frequencies, we have performed molecular dynamics simulations by adopting a non-polarized water model that have fixed point charges on rigid-body molecules. All…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
Molecular dynamics simulations are performed to study the temperature-dependent dynamics and structures of the hydration shells of elastin-like and collagen-like peptides. For both model peptides, it is consistently observed that, upon…
H{\alpha} emission V/R variations caused by a discontinous mass transfer in interacting binaries with a rapidly rotating accreting star are modelled qualititatively for the first time. The program ZEUS-MP was used for a non-linear 3-D…
Chemical processes taking place on ice-grain mantles are pivotal to the complex chemistry of interstellar environments. In this study, we conducted a comprehensive analysis of the catalytic effects of an amorphous solid water (ASW) surface…
We study the internal wave propagation and transmission across the radiation-convection interface in a solar-type star by solving the linear perturbation equations of a self-gravitating and uniformly rotating polytropic fluid in spherical…
We present a modification to our recently published SAFT-based classical density functional theory for water. We have recently developed and tested a functional for the averaged radial distribution function at contact of the hard-sphere…
The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…
Resonant inelastic x-ray scattering (RIXS) provides remarkable opportunities to interrogate ultrafast dynamics in liquids. Here we use RIXS to study the fundamentally and practically important hydroxyl radical in liquid water, OH(aq).…
Water and the hydroxyl radical are major constituents of the envelope of O-rich late-type stars. Transitions involving energy levels that are highly excited have been observed in both H$_2$O and OH. These and more recently discovered…
In hydrogenated amorphous silicon oxide (a-SiO:H) films, incorporation of oxygen enhances optical gap due to a large number of St-O-Si bond formation, which lies deep into valence band states. An induction effect of this Si-O on other bonds…