Related papers: Strontium and Barium in Aqueous Solution and a Pot…
In part I of this paper the electric behaviour of pure water is described by an interstitial-ice model, the so-called Protonic-Semiconductor Interstitial-Ice or PSII model. Liquid water consists of an intact ice-like lattice with a…
Through density functional theory and molecular dynamics calculations, we have analysed various metal polyhydrides to understand whether hydrogen is present in its molecular or atomic form - tetrahydrides of Ba,Sr,Ra, Cs and La;…
Calculations have been carried out for the vibrational quenching of excited H$_2$ molecules which collide with Li$^+$ ions at ultralow energies. The dynamics has been treated exactly using the well known quantum coupled-channel expansions…
Molecular dynamics in pure water and aqueous salt solutions remain incompletely understood, partly due to the apparent contradictions between results from different spectroscopic techniques. In this work, we demonstrate, by detailed…
A detailed computational analysis has been performed, considering copper atomic contacts that are exposed directly to water molecules, hydroxyl groups, and monatomic as well as molecular hydrogen and oxygen species. The optimized physical…
Trapped ions for quantum information processing has been an area of intense study due to the extraordinarily high fidelity operations that have been reported experimentally. Specifically, barium trapped ions have been shown to have…
Ion channels are membrane proteins responsible for an enormous range of biological functions. Ion selectivity and permeation are based on simple laws of physics and chemistry. Ion channels are therefore ideal candidates for physical…
Oxygen molecule adsorptions on a Pu (100) surface have been studied in detail, using the generalized gradient approximation to density functional theory. Dissociative adsorption with a layer by layer alternate spin arrangement of the…
It is challenging to parameterize the force field for calcium ions (Ca2+) in calcium-binding proteins because of their unique coordination chemistry that involves the surrounding atoms required for stability. In this work, we observed wide…
Belite -- dicalcium silicate Ca$_2$SiO$_4$ -- is a main constituent of low-carbon cement. In this work, we study several terminations of the (010) surface of $\gamma$-belite, its most stable polymorph, by molecular dynamics simulations. The…
The term superalkali refers to the clusters with lower ionization energy than alkali atoms. Typical superalkali cations include a central electronegative core with excess metal ligands, OLi3+, for instance, which mimic the properties of…
Isolated sarcoplasmic reticulum vesicles in the presence of Mg(2+) and absence of Ca(2+) retain significant ATP hydrolytic activity that can be attributed to the Ca(2+)-ATPase protein. At neutral pH and the presence of 5 mM Mg(2+), the…
Resistivity, Hall effect and magnetoresistance have been investigated systematically on single crystals of Ba$_{1-x}$K$_x$Fe$_2$As$_2$ ranging from undoped to optimally doped regions. A systematic evolution of the quasiparticle scattering…
A combined experimental/theoretical approach has been used to investigate the role of water in modifying the microscopic interactions characterizing the optical response of butyl-ammonium nitrate (BAN) water solutions. Raman spectra,…
A new state of the H$_2^+$ molecular ion with binding energy of 1.09$\times10^{-9}$ a.u. below the first dissociation limit is predicted, using highly accurate numerical nonrelativistic quantum calculations. It is the first L=0 excited…
The molecular mechanism of the solvent motion that is required to instigate the protein structural relaxation above a critical hydration level or transition temperature has yet to be determined. In this work we use quasi-elastic neutron…
The surface free energy is one of the most fundamental properties of solids, hence, manipulating the surface energy and thereby the wetting properties of solids, has tremendous potential for various physical, chemical, biological as well as…
According to previous interpretations of experimental data, sodium-scandium double-cation borohydride NaSc(BH$_4$)$_4$ crystallizes in the crystallographic space group $Cmcm$ where each sodium (scandium) atom is surrounded by six scandium…
Cementitious materials are widely used for hazardous-waste encapsulation, yet the molecular mechanisms governing heavy-metal ion retention across different gel chemistries remain insufficiently resolved. Here, classical molecular dynamics…
We have managed to correlate the stability constants of complex formation, which can be registered in equilibrium state, to the dynamic characteristic of the complex lifetime. Thus, the principal concept of molecular biophysics regarding…