Related papers: Electronic quantum effect on hydrogen bond geometr…
By applying the projection technique to the computation of excitation energies, we study the correlation effects on the band gap of conducting polymers. In the presence of an additional electron or hole, the correlation induces a…
We demonstrate for the first time a tight binding model for water incorporating polarizable anions. A novel aspect is that we adopt a "ground up" approach in that properties of the monomer and dimer only are fitted. Subsequently we make…
The electronic structure of finite-length armchair carbon nanotubes has been studied using several ab-initio and semi-empirical quantum computational techniques. The additional confinement of the electrons along the tube axis leads to the…
Water is an associated liquid in which the main intermolecular interaction is the hydrogen bond (HB) which is limited to four per atom, independently of the number of neighbours. We have considered a hydrogen bond net superposed on Bernal's…
Supercooled water exhibits remarkably slow dynamics similar to the behavior observed for various glass-forming liquids. The local order of tetrahedral structures due to hydrogen-bonds (H-bonds) increases with decreasing temperature. Thus,…
In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model…
The effects of edge hydrogenation and hydroxylation on the relative stability and electronic properties of hexagonal boron nitride quantum dots (h-BNQDs) are investigated. Zigzag edge hydroxylation is found to result in considerable…
Coupled colloidal quantum dot molecules composed of two fused CdSe/CdS core/shell sphere monomers were recently presented. Upon fusion, the potential energy landscape is changing into two quantum dots separated by a pre-tuned potential…
Universal properties of the Coulomb interaction energy apply to all many-electron systems. Bounds on the exchange-correlation energy, inparticular, are important for the construction of improved density functionals. Here we investigate one…
Based on classical electrodynamics, it is argued that the Coulomb potential (which is strictly valid for two point charges at rest), commonly used in the study of energy levels of hydrogen atom is not the correct one, because the electron…
Adding dynamic bonds in polymer networks enables reprocessing and recycling; however the full impact of reversible bonds on dynamic network mechanics remains unclear. We build model dynamic networks and observe substantial deviations from…
In equilibrium and supercooled liquids, polymorphism is manifested by thermodynamic regions defined in the phase diagram, which are predominantly of different short- and medium-range order (local structure). It is found that on the phase…
Nuclear quantum effects of protons on electronic excitations in hydrogen-bonded organic materials remains underexplored. In theoretical studies, modeling excitons in these extended systems is particularly difficult because they tend to have…
Electronic decoherence processes in trans-polyacetylene oligomers are considered by explicitly computing the time dependent molecular polarization from the coupled dynamics of electronic and vibrational degrees of freedom in a mean-field…
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 use transient absorption spectroscopy to monitor the ionization and dissociation products following two-photon excitation of pure liquid water. The two decay mechanisms occur with similar yield for an excitation energy of 9.3 eV, whereas…
The hydrogen-bond network of water is characterized by the presence of coordination defects relative to the ideal tetrahedral network of ice, whose fluctuations determine the static and time-dependent properties of the liquid. Because of…
The supercooled state of bulk water is largely hidden by unavoidable crystallization, which creates an experimentally inaccessible temperature regime - a 'no man's land'. We address this and circumvent the crystallization problem by…
Path-integral molecular dynamics simulations based on density functional theory employing exchange-correlation density functionals capable of treating nonlocal van der Waals (vdW) interactions self-consistently provide a remarkably accurate…
The electronic structure of a single monatomic gold wire is presented for the first time. It has been obtained with state-of-the-art ab-initio full-potential density-functional (DFT) LMTO (linearized muffin-tin orbital) calculations taking…