The relativistic coupled-cluster single-double method is used to calculate the dependence of frequencies of strong E1-transitions in many monovalent atoms and ions on the fine-structure constant α. These transitions are used in the search for manifestations of the variation of the fine-structure constant in quasar absorption spectra. Results of the present calculations are in good agreement wit...

Molecular dynamics simulations are used to study the equilibrium distribution of monovalent ions in a nanopore connecting two water reservoirs separated by a membrane, both for the empty pore and that with a single stranded DNA molecule inside. In the presence of DNA, the counterions condense on the stretched macromolecule effectively neutralizing it, and nearly complete depletion of coions fro...

The influence of small monovalent metal ions on hydrogen bonds of aquo-protein complexes is studied on Li/HCONH2-OH2 as an example. Using results obtained from ab initio calculations with minimal GLO basis sets, the remarkable changes in the hydrogen bond energy and charge distribution, due to metal ion complex formation, are discussed. The metal ion seems to enhance strongly the donor-acceptor...

A new dynamical definition of the effective colloidal charge, especially suitable for the Monte Carlo and Molecular-dynamics simulations, is proposed. It is shown that for aqueous colloidal suspensions containing monovalent counterions the "dynamical" effective charge agrees perfectly with the "statistical" effective charge calculated using the Alexander prescription. In the case of multivalent...

Statistical geometry is employed for a quantitative description of deviations from regular octahedrality of water around monovalent ions and from regular tetrahedrality of solvent water around water molecules. For these deviations a new criterion is presented by taking into account octahedral and tetrahedral spatial symmetry groups. A geometrical definition of structure making and structure bre...

Abstract A stable film of zinc hexacyanoferrate is deposited on a GC (glassy carbon) substrate following specific electrochemical protocol. The electrode maintains its characteristic even after dry and wet processes. SEM characterization confirms the cubic morphology materials IR suggests presence Fe II -C-N-Zn structural unit. indicates very good stability film, thus opening application in ion...

The adsorption of carboxymethylcellulose (CMC) on cellulose surfaces is relevance from both academic and industrial perspectives as it facilitates resource-efficient modification fibres that allows them to carry negative charges. It known that, compared monovalent ions, Ca2+ ions are superior in facilitating CMC the subsequent introduction charge fibres. However, formation deposition calcium ox...

Available evidence suggests that Mg2+ ions are involved in reactions catalyzed by hammerhead ribozymes. However, the activity in the presence of exclusively monovalent ions led us to question whether divalent metal ions really function as catalysts when they are present. We investigated ribozyme activity in the presence of high levels of Mg2+ ions and the effects of Li+ ions in promoting ribozy...

Ions play a modulatory role in many proteins. Kainate receptors, members of the ionotropic glutamate receptor family, require both monovalent anions and cations in the extracellular milieu for normal channel activity. Molecular dynamics simulations and extensive relative binding free energy calculations using thermodynamic integration were performed to elucidate the rank order of binding of mon...