Related papers: On hydrogen bond correlations at high pressures
The correlation of co-located hydrogen masers (H-masers) is difficult to measure because their common-mode noise induced by the environment will be cancelled out during the comparison measurement. With the development of fibre-based…
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…
We investigate the correlation between OH and H2 column densities in diffuse Galactic clouds, in order to identify potential molecular tracers of interstellar H2. For this, we analyse near-UV spectra extracted from the ESO/VLT archives…
Understanding the pressure-dependent dielectric properties of water is crucial for a wide range of scientific and practical applications. In this study, we employ a deep neural network trained on density functional theory data to…
HCl, a 'textbook' example of a polar covalent molecule, is a well-known compound of hydrogen and chlorine. Inspired by the discovery of unexpected stable stoichiometries of sodium chlorides, we performed systematic searches for all stable…
We report the first experiments on the high pressure phonon spectra of transition-metal nitrides HfN, ZrN, and NbN, obtained by Raman scattering measurements. Two pronounced bands, which are related to the acoustic part at low frequency…
The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an…
The frequency dependence of dynamical conductivity of the quasi-one-dimensional structures with hydrogen bonds is studied on the basis of pseudospin-electron model. It takes into account the proton-electron interaction, external…
We propose a dynamical model depicting the interactions between DNA and a specific binding protein involving long range transmissions. The dynamics rely on the coupling between Hydrogen bonds formed between DNA and protein and between the…
The hydrogen-bond (H-bond) network of high-pressure water is investigated by neural-network-based molecular dynamics (MD) simulations with the first-principles accuracy. The static structure factors (SSFs) of water at three densities, i.e.,…
While the water molecule is simple, its condensed phase liquid behavior is so complex that no consensus description has emerged despite three centuries of effort. Here we identify features of its behavior that are the most peculiar, hence…
Because of the segmental specific-heat disparity of the hydrogen bond (O:H-O) and the Coulomb repulsion between oxygen ions, cooling elongates the O:H-O bond at freezing by stretching its containing angle and shortening the H-O bond with an…
Hydrogen bond symmetrization is a fundamental pressure-induced transformation in which the distinction between donor and acceptor sites vanishes, resulting in a symmetric hydrogen-bond network. While extensively studied in pure ice, most…
In a combination of neutron and synchrotron diffraction the lattice constants and expansivities of hydrogenated and deuterated CH4-, CO2-, Xe- (structure type I) and N2-hydrate (structure type II) from 10 K up to the stability limit under…
We have investigated the simultaneous absorption of near-infrared photons by pairs of neighboring molecules in liquid methanol. Simultaneous absorption by two OH-stretching modes is found to occur at an energy higher than the sum of the two…
Temperature dependent hydrogen bond energetics and dynamical features, such as the diffusion coefficient and reorientational times, have been determined for ethanol-water mixtures with 10, 20 and 30 mol % of ethanol. Concerning pairwise…
Structure and dynamics of water remain a challenge. Resolving the properties of hydrogen bonding lies at the heart of this puzzle. Here we employ ab initio Molecular Dynamics (AIMD) simulations over a wide temperature range. The total…
The prototypical Hydrogen bond in water dimer and Hydrogen bonds in the protonated water dimer, in other small molecules, in water cyclic clusters, and in ice, covering a wide range of bond strengths, are theoretically investigated by…
We report vibrational sum frequency generation spectra from supported lipid bilayers in which the OH and the CH stretching signals are probed at different salt concentrations. Atomistic simulations show a negligible impact of salt on the OH…
Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between…