相关论文: Bonding in Molecular Crystals from the Local Elect…
Polymer self-adhesion due to the interdiffusion of macromolecules has been an active area of research for several decades [70, 43, 62, 42, 72, 73, 41]. Here, we report a new phenomenon of sub-Tg, solid-state, plasticity-induced bonding;…
Electrochemical energy systems rely on particulate porous electrodes to store or convert energies. While the three-dimensional porous structures were introduced to maximize the interfacial area for better overall performance of the system,…
Conjugated polymers are soft, one-dimensional conductors that admit complex interactions between their polymeric, conformational degrees of freedom and their electronic ones. The presence of extended electronic states along their backbone…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
In the field of molecular electronics, particularly in quantum transport studies, the orientation of molecules plays a crucial role. This orientation, with respect to the electrodes, can be defined through the cavity of ring-shaped…
The dimensionality of an electronic quantum system is decisive for its properties. In 1D electrons form a Luttinger liquid and in 2D they exhibit the quantum Hall effect. However, very little is known about the behavior of electrons in…
We investigated the valence electronic structure of diamondoid particles in the gas phase, utilizing valence photoelectron spectroscopy. The samples were singly or doubly covalently bonded dimers or trimers of the lower diamondoids. Both…
The closed analytical expression for the electron density of states function in a rectangular lattice is derived in an elementary way in terms of complete elliptic integrals of the first kind. The lattice can be treated as a deformed square…
We propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015],…
A direct measure of hydrogen bonding in water under conditions ranging from the normal state to the supercritical regime is derived from the Compton scattering of inelastically-scattered X-rays. First, we show that a measure of the number…
Cell-cell contacts in tissues are continuously subject to mechanical forces due to homeostatic pressure and active cytoskeleton dynamics. While much is known about the molecular pathways of adhesion, the role of mechanics is less well…
It is difficult to intuit how electronic structure features$-$such as band gap magnitude, location of band extrema, effective masses, etc.$-$arise from the underlying crystal chemistry of a material. Here we present a strategy to distill…
We derive from first principles the existence of a low-frequency plasmon in a strongly coupled three-dimensional homogeneous electron gas (HEG). From its dispersion and its satisfaction of the 3rd frequency sum rule we identify it with the…
We study the spontaneous charging and the crystallization of spherical micron-sized water-droplets dispersed in oil by numerically solving, within a Poisson-Boltzmann theory in the geometry of a spherical cell, for the density profiles of…
Hydrogen bonds are typically treated as sufficiently localized directional intermolecular bonds, in which dispersion and electrostatic contributions can be distinguished. However, being formed chiefly due to the overlapping of p orbitals of…
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 molecular solid C$_{50}$Cl$_{10}$ with possible crystalline structures, including the hexagonal-close-packed (hcp) phase, the face-centered cubic (fcc) phase, and a hexagonal monolayer, is predicted in terms of first-principles…
Modeling liquid crystal elastomers (LCEs) at the molecular level is crucial for the predictable design of energy-conversion and stimuli-responsive materials. Here, we develop a self-consistent field theory for LCEs which captures the…
Enormous enhancement in the viscosity of a liquid near its glass transition is generally connected to the growing many-body static correlations near the transition, often coined as `amorphous ordering'. Estimating the length scales of such…
Bonding between polymeric interfaces is encountered widely in several industrial applications. Many of these bonding processes rely on time-consuming and temperature-dependent classical mechanism of polymer interdiffusion via reptation in a…