Related papers: Hydrogen Bonding in Ionic Liquids Probed by Linear…
We studied dissociation reactions of electron impact on water vapor for several fragment species at optical and near ultraviolet wavelengths (200 - 850 nm). The resulting spectrum is dominated by the Hydrogen Balmer series, by the OH (A…
Using modified Arrhenius approximations, the activation energies of water, alcohols, and hexane structure rearrangement reactions responsible for temperature dependences of their dynamic and dielectric characteristics were determined. The…
Infrared (IR) spectra of vapor-deposited amorphous water at low temperatures show two weak peaks at around 3720 and 3696 cm-1 assigned to free-OH stretching modes of two- and three-coordinated water molecules (so-called dangling OH bonds),…
The interaction of phosphate groups with ions in an aqueous environment has a strong impact on the structure and folding processes of DNA and RNA. The dynamic variety of ionic arrangements, including both contact pairs and water separated…
To investigate the possibility of measuring the intermolecular and intramolecular anharmonic coupling of balk water, we calculate third-order two-dimensional (2D) infrared (IR) spectra and fifth-order 2D IR-IR-Raman-Raman spectra expressed…
Stabilizing nitrogen-rich compound crystals under conventional conditions is a key issue in the development and application of high-energy density materials (HEDMs). Herein, a two-dimensional double-layer interlocked Li4(N5)2 nitrogen-rich…
The small r variation of the probability density P(r) for end-to-end separations of a -CH2CH3 capped (-OCH2CH2-)n oligomer in water is computed to be closely similar to the CH4 ... CH4 potential of mean force under the same circumstances.…
The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H$_2$) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically relevant processes, including cellular aging or…
The hydrogen-bonding interpolymer complexation between poly(acrylic acid) (PAA) and the poly(N,N-dimethylacrylamide) (PDMAM) side chains of the negatively charged graft copolymer poly(acrylic acid-co-2-acrylamido-2-methyl-1-propane sulfonic…
We present a systematic study of deuterated molecular hydrogen (HD) at high redshift, detected in absorption in the spectra of quasars. We present four new identifications of HD lines associated with known $\rm H_2$-bearing Damped…
Electron-phonon coupling in atoms and molecules adsorbed at metal surfaces gives rise to finite vibrational linewidths in infrared or electron energy loss spectra. When it is the dominant contribution to the vibrational lifetime, it…
The dynamics of hydrogen bonds among water molecules themselves and with the polar head groups (PHG) at a micellar surface have been investigated by long molecular dynamics simulations. The lifetime of the hydrogen bond between a PHG and a…
We report new correlations between ratios of band intensities of the 15-20 {\mu}m emission bands of polycyclic aromatic hydrocarbons (PAHs) in a sample of fifty-seven sources observed with Spitzer/IRS. This sample includes Large Magellanic…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
Water exhibits complex behaviors as a result of hydrogen bonding, and low-dimensional confined water plays a key role in material science, geology, and biology science. Conventional techniques like STM, TEM, and AFM enable atomic-scale…
Helium line observations towards 11 Galactic positions using Westerbork Synthesis Radio Telescope(WSRT) have been reported. These observations were made towards nearby positions where already hydrogen lines were detected at sufficiently…
Here we demonstrate that significant progress in this area may be achieved by introducing structural elements that form hydrogen bonds with environment. Considering several examples of hybrid framework materials with different structural…
In this work, we report an interesting observation of partial ionic bonding due to charge transfer in homogeneous sodium clusters. The charge transfer causes the electronic charge to accumulate on the surface, and the resulting charges on…
Molecules with an excess number of hydrogen-bonding partners play a crucial role in fundamental chemical processes, ranging from the anomalous diffusion in supercooled water to the transport of aqueous proton defects and the ordering of…
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…