Related papers: Hydrogen bonding characterization in water and sma…
Classifying interactions is key in the physical sciences, and bonding mechanisms in matter-antimatter systems remain particularly enigmatic. Here we focus on a paradigmatic example of positronium hydride (PsH) dimer composed of two protons,…
Combining the principal component analysis (PCA) of X-ray spectrum with MD simulations, we experimentally reveal the existence of three basic components in water. These components exhibit distinct structures, densities, and temperature…
The crystal structure, mechanical properties and electronic structure of ground state BeH$_{2}$ are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at…
We study the dynamics of water confined between hydrophobic flat surfaces at low temperature. At different pressures, we observe different behaviors that we understand in terms of the hydrogen bonds dynamics. At high pressure, the formation…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
Water diffusion across the surfaces of materials is of importance to disparate processes such as water purification, ice formation, and more. Despite reports of rapid water diffusion on surfaces the molecular-level details of such processes…
Magnetite, a naturally abundant mineral, frequently interacts with water in both natural settings and various technical applications, making the study of its surface chemistry highly relevant. In this work, we investigate the hydrogen…
The hydrodynamic description of transversally thermalized matter, possibly formed at the early stages of ultra-relativistic heavy-ion collisions, is developed. The formalism is based on the thermodynamically consistent approach with all…
In all standard force field-based simulations of organic, bio-molecules, polymers; the torsion angle based Hamiltonian has been an indispensable term to set up molecular simulation. Torsion often termed as a dihedral angle, the coordinate…
Over the years, plenty of classical interaction potentials for water have been developed and tested against structural, dynamical and thermodynamic properties. On the other hands, it has been recently observed (F. Martelli et. al,…
Interpretation of the X-ray spectra of water as evidence for its asymmetric structure has challenged the conventional symmetric nearly-tetrahedral model and initiated an intense debate about the order and symmetry of the hydrogen bond…
Determining the structure of water adsorbed on solid surfaces is a notoriously difficult task, and pushes the limits of experimental and theoretical techniques. Here, we follow the evolution of water agglomerates on Fe3O4(001); a complex…
Hydrogen bonding is essential in electron transfer processes at water-electrode interfaces. We study the impact of the H-bonding of water as a solvent molecule on real-time electron transfer dynamics across a Cs+-Cu(111) ion-metal interface…
Hydrogen bonds play a pivotal role in chemistry, biology, and condensed-matter physics, where quantum tunnelling can strongly influence structure and dynamics. Isotope substitution (H $\rightarrow$ D) provides a sensitive probe of such…
Accurate and predictive computations of the quantum-mechanical behavior of many interacting electrons in realistic atomic environments are critical for the theoretical design of materials with desired properties, and require solving the…
The precise nature of chemical-bonding interactions in amorphous, and crystalline, chalcogenides is still unclear due to the complexity arising from the delocalization of bonding, and non-bonding, electrons. Although an increasing degree of…
Water mediates a broad range of chemical reactions, including proton transfer, bond rearrangement, and conventional radical processes, defining a continuously expanding repertoire of intrinsic reactivity. However, roaming, a fundamental…
The experimental observation of collective behaviour in proton-proton and proton-nucleus collisions poses a fundamental theoretical question regarding the proper characterization of the initial state underlying hydrodynamic evolution. While…
Hydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with ab initio quantum chemical wave function methods, which…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…