Related papers: Hydrogen Bonding and Nuclear Quantum Effects in Cl…
This report presents a systematic understanding of the nature behind the unusual behavior of a nanosolid, and a surface as well, in mechanics, thermodynamics, acoustics, optoelectronics, magnetism, dielectrics, atomic diffusivity and…
The optical properties of solids are governed not only by their energy band dispersions but also by the quantum geometry of Bloch states. While the role of energy bands in determining the perceived optical appearance of materials, such as…
The dynamics of water molecules plays a vital role in understanding water. We combined computer simulation and deep learning to study the dynamics of H-bonds between water molecules. Based on ab initio molecular dynamics simulations and a…
Polymers contain functional groups that participate in hydrogen bond (H-bond) with water molecules, establishing a robust H-bond network that influences bulk properties. This study utilized molecular dynamics (MD) simulations to examine the…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
Effects of presence of ions, at moderate to high concentrations, on dynamical properties of water molecules are investigated through classical molecular dynamics simulations using two well known non-polarizable water models. Simulations…
Anion hydration is complicated by H-bond donation between neighboring water molecules in addition to H-bond donation to the anion. This situation can lead to competing structures for chemically simple clusters like (H$_2$O)$_n$Cl$^-$ and to…
The ability of water to dissolve biomolecules is crucial for our life. It has been shown that protein has a profound effect on the behavior of water in its hydration shell, which in turn affects the structure and function of the protein.…
In the present study, water is considered as a dynamic network between molecules at distances not exceeding 3.2 angstroms. The instantaneous configurations obtained by using the molecular dynamics method have been sequentially analyzed, the…
This report deals with the correlation between the mechanical strength and thermal stability of systems extending from monatomic chains to surface skins and solids over the whole range of sizes with emphasis on the significance of atomic…
The line-tension effects on heterogeneous nucleation are considered when a spherical lens-shaped nucleus is nucleated on top of a spherical substrate and on the bottom of the wall of a spherical cavity. The effect of line tension on the…
We investigate in detail, using both analytical and numerical tools, the decoherence of electron spins in quantum dots (QDs) coupled to a bath of nuclear spins in magnetic fields or with various initial bath polarizations, focusing on the…
It is surprisingly difficult to freeze water. Almost all ice that forms under "mild" conditions (temperatures > -40 degrees Celsius) requires the presence of a nucleating agent - a solid particle that facilitates the freezing process - such…
We investigate the influence of the nuclear deformation on the decay rates of some cluster emission processes. The interaction between the daughter and the cluster is given by a double folding potential including quadrupole and hexadecupole…
The curvature effect on the electronic states of a deformed cylindrical conducting surface of variable diameter is theoretically investigated. The quantum confinement of electrons normal to the curved surface results in an effective…
Hydrogen bonding interactions between biological chromophores and their surrounding protein and solvent environment significantly affect the photochemical pathways of the chromophore and its biological function. A common first step in the…
We study the structural effects produced by the quantization of vibrational degrees of freedom in periodic crystals at zero temperature. To this end we introduce a methodology based on mapping a suitable subspace of the vibrational manifold…
When two phases of water are at equilibrium, the ratio of hydrogen isotopes in each is slightly altered due to their different phase affinities. This isotopic fractionation process can be utilized to analyze water's movement in the world's…
We show that programmable heating and salting share the same effect on the frequency shift of the O:H and the H-O stretching phonons of the O:H-O hydrogen bond, which revealed that both heating and salting lengthens and softens the O:H bond…
The experimental study of hydrogen bonds and their symmetrisation under extreme conditions is predominantly driven by diffraction methods, despite challenges of localising or probing the hydrogen subsystems directly. Until recently, H-bond…