相关论文: Missing short-range interactions in the hydrogen b…

Coulomb repulsion between the unevenly-bound bonding and nonbonding electron pairs in the O:H-O hydrogen-bond is shown to originate the anomalies of ice under compression. Consistency between experimental observations, density functional…

Coulomb repulsion between the unevenly-bounded bonding "-" and nonbonding ":" electron pairs in the "O2- : H+/p-O2-" hydrogen-bond is found to originate the anomalies of low-compressibility, phonon relaxation dynamics, proton symmetrization…

Coulomb repulsion between the bonding electron pair in the H-O covalent bond (denoted by "-") and the nonbonding electron pair of O (":") and the specific-heat disparity between the O:H and the H-O segments of the entire hydrogen bond…

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…

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 examined O:H-O bond relaxation under compression,heating,molecular undercoordination and claimed a universal resolution to the best-known mysteries of water ice such as ice foating, ice slipperiness, relegation and warm water cools…

During compression of a water dimer calculated with high-precision first-principles methods, the trends of H-bond and O-H bond lengths show quantum effect of the electronic structure. We found that the H-bond length keeps decreasing, while…

Here we show that the Coulomb interaction between violations of the Bernal-Fowler rules leads to a temperature induced step-wise increase in their concentration by 6-7 orders of magnitude. This first-order phase transition is accompanied by…

Compression shortens the O:H nonbond and lengthens the H-O bond simultaneously via O:H-O Coulomb repulsion. The energy loss of the elongated H-O bond lowers the melting point.

It is shown that the slope of the repulsive part of the interaction potential between hydrogen atoms above the dissociation limit decreases with decreasing internuclear separation. Such a form of the repulsive potential explains the…

We report a detailed ab initio investigation on hydrogen bonding, geometry, electronic structure, and lattice dynamics of ice under a large high pressure range, including the ice X phase (55-380GPa), the previous theoretically proposed…

We demonstrate that an extended picture of kinetic constraints in glass-forming liquids is sufficient to explain dynamic anomalies observed in dense suspensions of strongly attracting colloidal particles. We augment a simple model of…

We calculate analytically the forces between two solvophobic solutes, considering a model system. We show that the effective interaction forces between two solvophobic solutes, mediated by the solvent, is attractive for short ranges, which…

Correlated materials are extremely sensitive to external stimuli, such as temperature or pressure. Describing the electronic properties of such systems often requires applying many-body techniques to effective low energy problems in the…

We study hydrogen-bond dynamics in liquid water at low temperatures using molecular dynamics simulations. We find that bond lifetime (``fast dynamics'') has Arrhenius temperature dependence. We also calculate the bond correlation function…

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…

The lattice fluid model of the system with short range and long range Coulomb interactions is suggested. In the framework of the collective variables method, the screening of the Coulomb interactions in the bulk is considered. It is shown…

We study the structure of bound states appearing in systems governed by the Coulomb and short-range interactions. We analyze the binding energies and wave functions of the bound states generated by the Coulomb plus short-range potential. We…

Hydrogen-bond forms a pair of asymmetric, coupled, H-bridged oscillators with ultra-short-range interactions and memory. hydrogen bond cooperative relaxation and the associated binding electron entrapment and nonbonding electron…

When spin ice systems undergo a sudden thermal quench, they have been shown to enter long-lived metastable states where the monopole excitations form so-called noncontractible pairs [Phys. Rev. Lett. 104, 107201 (2010)]. While the nature of…