Related papers: The hydration state of HO$^-$(aq)
The O-O coupling process is considered on terminal monocoordinated oxo centers in the gamma FeOOH hydroxide modeled by iron tetramer cubane cluster with the Fe4O4 core. The density functional theory predicts that reactive…
Hydration properties of graphene oxide (GO) are essential for most of its potential applications. In this work, we employ atomistic molecular dynamics simulations to investigate seven GO compositions with different levels of oxygenation.…
Inspired by dense contractile tissues, where cells are subject to periodic deformation, we formulate and study a generic hydrodynamic theory of pulsating active liquids. Combining mechanical and phenomenological arguments, we postulate that…
Atomic hydrogen (HI) serves a crucial role in connecting galactic-scale properties such as star formation with the large-scale structure of the Universe. While recent numerical simulations have successfully matched the observed covering…
Polaron formation plays a major role in determining the structural, electrical and chemical properties of ionic crystals. Using a combination of first principles calculations and scanning tunneling microscpoy/atomic force microscopy…
Water is one of the key chemical elements in planetary structure modelling. Due to its complex phase diagram, equations of state cover often only parts of the pressure - temperature space needed in planetary modelling. We construct an…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Collisions between heavy nuclei at the Relativistic Heavy Ion Collider liberate from the nuclear wavefunction of order 10,000 gluons, quarks and antiquarks. The system is dominated by gluons and up and down (anti) quarks. Heavy quarks,…
[Abridged] Observations of protoplanetary disks suggest that they are depleted in gas-phase CO. It has been posed that gas-phase CO is chemically consumed and converted into less volatile species through gas-grain processes. Observations of…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
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…
We are aiming at the observational estimation of the relative contribution to the cooling by CO and H2O, as this provides decisive information for the understanding of the oxygen chemistry behind interstellar shock waves. Methods. The high…
Motivated by the non-Fermi liquid (NFL) phase in solvable Hatsugai-Kohmoto (HK) model and ubiquitous quantum oscillation (QO) phenomena observed in strongly correlated electron systems, e.g. cuprate high-Tc superconductor and topological…
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to…
We discuss the problem of proton motion in Hydrogen bond materials with special focus on ice. We show that phenomenological models proposed in the past for the study of ice can be recast in terms of microscopic models in close relationship…
Despite the mounting evidence proving that the air-water interface or the microdroplet geometry has nothing to do with the spontaneous formation of hydrogen peroxide (H2O2), the myth persists. Three recent studies by George and co-workers…
We study an excited atom-polar molecular ion chemical reaction (Ca$^*$ + BaCl$^+$) at low temperature by utilizing a hybrid atom-ion trapping system. The reaction rate and product branching fractions are measured and compared to model…
Variety of conducting heterointerfaces have been made between SrTiO3 substrates and thin capping layers of distinctly different oxide materials that can be classified into polar band insulators (e.g. LaAlO3), polar Mott insulators (e.g.…
The nature of mobility of ions and water molecules in dilute aqueous solutions of electrolytes (at most fifteen water molecules per ion) is investigated. It is shown that the behavior of the mobility coefficients of water molecules and…
A simple model of the molecular crystal of $N$ atoms as a statistical mixture in real space of $NX$ atoms in excited and $N(1-X)$ atoms in well localized ground state is considered. The phase coherence of the atomic wave functions is…