Related papers: Hydrogen Bonding in Ionic Liquids Probed by Linear…
Using molecular dynamics simulations, the structure of model mini-protein was thoroughly characterized in the imidazolium-based amino acid ionic liquids and their aqueous solutions. We report that the mini-protein is more stable when AAIL…
Hydrogen-bonded mixtures with varying concentration are a complicated networked system that demands a detection technique with both time and frequency resolutions. Hydrogen-bonded pyridine-water mixtures are studied by a time-frequency…
The physical nature and the correct definition of hydrogen bond (H-bond) are considered.\,\,The influence of H-bonds on the thermodynamic, kinetic, and spectroscopic properties of water is analyzed.\,\,The conventional model of H-bonds as…
In a recent Letter Scanlon and Watson reported their first principles results on hydrogen in Cu2O. Their main conclusions are: (1) an interstitial H in Cu2O prefers to occupy the tetrahedral site, which is coordinated with four Cu cations,…
A novel statistical model for the cooperative binding of monomeric ligands to a linear lattice is developed to study the interaction of ionic surfactant molecules with flexible polyion chain in dilute solution. Electrostatic binding of a…
A capacitor consisting of the [bmim][NTf$_2$] ionic liquid (IL) confined in between planar graphite electrodes has been investigated by molecular dynamics based on an all-atom, unpolarizable force field. Despite a few peculiarities due to…
The optical spectra of hydrogen at $\sim$500 GPa were studied theoretically using a combination of \emph{ab initio} methods. Among the four most competitive structures, i.e. C2/c-24, Cmca-12, Cmca-4, and I41/amd, only the atomic phase…
We assess the predictive accuracy of perturbation theory based estimates of changes in covalent bonding due to linear alchemical interpolations among molecules. We have investigated $\sigma$ bonding to hydrogen, as well as $\sigma$ and…
We present the results of a systematic search for molecular hydrogen (H2) in low redshift ($ 0.05 \lesssim z \lesssim 0.7$) DLAs and sub-DLAs with $N(HI) \gtrsim 10^{19.0}$ cm$^{-2}$, in the archival HST/COS spectra. Our core sample is…
The behavior of the subsystem of hydrogen atoms of the KIO_3*HIO_3 crystal, whose IR absorption spectra exhibit equidistant submaximums in the vicinity of the maximums in the frequency range of stretching and bending vibrations of OH bonds,…
In the present work, the low-lying structures of 20 different-sized water clusters are extensively searched using the artificial bee colony algorithm with TIP4P classical force field. To obtain the lowest equilibrium geometries, we select…
The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs)…
The results of recent experiments [1] on observing soliton lattices and their dislocations in vertical cylindrical channels filled with immiscible fluids with strongly different viscosities and but slightly different densities are…
We theoretically investigate the quantum correlations (in terms of concurrence of indistinguishable electrons) in a prototype molecular system (hydrogen molecule). With the assistance of the standard approximations of the linear combination…
Together with the 74 lines belonging to (0,9,0)-(0,0,0) band, the high-resolution absorption spectrum of H2O+ was observed in the visible region of 16680 -17300 (cm-1) using optical heterodyne magnetic rotation enhanced velocity modulation…
Low-energy excitations of a single water molecule are studied when confined within a nano-size cage formed by the ionic crystal lattice. Optical spectra are measured of manganese doped beryl single crystal Mn:Be3Al2Si6O18, that contains…
Recent x-ray Compton scattering experiments in ice have provided useful information about the quantum nature of the interaction between H$_2$O monomers. The hydrogen bond is characterized by a certain amount of charge transfer which could…
The electronic structure and the chemical state in Am binary oxides and Am-doped UO$_2$ were studied by means of x-ray absorption spectroscopy at shallow Am core ($4d$ and $5d$) edges. In particular, the Am $5f$ states were probed and the…
Recently, it was realised that liquid viscosity has a lower bound which is nearly constant for all liquids and is governed by fundamental physical constants. This was supported by experimental data in noble and molecular liquids. Here, we…
A non-relativistic classification of charged molecular hydrogenic, helium and mixed helium-hydrogenic chains with one or two electrons which can exist in a strong magnetic field $B \lesssim 10^{16} $G is given. It is shown that for both…