Related papers: Electronic quantum effect on hydrogen bond geometr…
Upon hydrogen bond formation, electronic charge density is transferred between the donor and acceptor, impacting processes ranging from hydration to spectroscopy. Here we use ab initio path integral simulations to elucidate the role of…
The computational and theoretical analysis carried out in this article demonstrates the existence of a nontrivial mechanism for the compression of a submicron-sized gas bubble formed by a gas of classical ions and a gas of degenerate…
The work is devoted to the investigation of physical nature of H-bond. The H-bond potential $\Phi_{H} (r,\Omega)$ is studied as an irreducible part of the interaction energy of water molecules. It is defined as a difference between…
The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highly precise all-electron full-potential methodology, our…
The resistance of hydrogen-bond networks to ambient flow in water produces viscoelectric stresses and contributes to electrostrictive pressure. Within Onsager's nonequilibrium thermodynamic framework, a lattice-gas description of aqueous…
The physical nature of a frequency shift of hydrogen valence vibrations in a water molecule due to its interaction with neighbor molecules has been studied. Electrostatic forces connected with the multipole moments of molecules are supposed…
A combination of the extended Ice Rule of Pauling, Raman spectroscopy, and molecular dynamics calculations has enabled us to clarify the bonding origin of the anomalous volume expansion, Raman phonon relaxation, and the stiffness and…
We report electronic structure calculations within density functional theory for the hydrated superconductor Na_{1/3}CoO_2(1.33)H_2O and compare the results with the parent compound Na_{0.3}CoO_2. We find that the intercalation of water…
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…
Many studies have revealed that confined water chain flipping is closely related to the spatial size and even quantum effects of the confinement environment. Here, we show that these are not the only factors that affect the flipping process…
The Kondo effect arises from many-body interactions between localized magnetic impurities and conduction electrons, affecting electronic properties at low temperatures. In this study, we investigate the Kondo effect within a two-dimensional…
It has been extensively demonstrated through first principles quantum mechanics calculations that water exhibits strong hydrogen bond cooperativity. Classical molecular simulation and statistical mechanics methods typically assume pairwise…
In situ high pressure neutron diffraction measured lengths of O H and H O pairs in hydrogen bonds in substances are shown to follow the correlation between them established from 0.1 MPa data on different chemical compounds. In particular,…
The electronic band structures of the parent compound Na0.3CoO2 and the hydrated superconductor Na0.3CoO2.1.3H2O were evaluated using the local spin density approximation (LSDA). Systematic analysis on the bands near the Fermi surface (FS)…
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 investigate the effect on a Quantum Hall (QH) liquid of its coupling to 3+1 dimensional dynamical electromagnetism, which renders the system gapless. We calculate both the Hall and longitudinal resistances, $\rho_H$ and $\rho_L$, in the…
A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…
The hydrophobic effect (HE) is commonly associated with the demixing of oil and water at ambient conditions and plays the leading role in determining the structure and stability of biomolecular assembly in aqueous solutions. On the…
Properties of the "electron gas" - in which conduction electrons interact by means of Coulomb forces but ionic potentials are neglected - change dramatically depending on the balance between kinetic energy and Coulomb repulsion. The limits…
A recent paper by Zeidler et al. (PRL 107, 144501 (2011)) describes a neutron scattering experiment on water in which oxygen isotope substitution is successfully achieved for the first time. Differences between scattering patterns with…