The electronic asymmetry of the special pair cation radical in the photosynthetic reaction center was studied, using density functional calculations with a polarizable continuum model and a point charge model as the protein environment. The calculated spin density distribution between the halves of the special pair from Rhodobacter sphaeroides agreed well with the experimental value due to the ...

Email of the presenting author: [email protected] Quasicrystals (QCs) have long-range ordered complex structure without periodicities. Stability of QCs has been discussed in terms of energetic gains in electron systems, because most QCs reveal pseudogaps in their density of states around Fermi level. In fact, many QCs have been discovered by tuning valence electron density based on Hum...

The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons(BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated BNNRs. The results indicated that the stability and gap ...

T he answers to important questions in urban economics depend on the density of population, not the size of population. In particular, positive production or residential externalities, as well as negative externalities such as congestion, are typically modeled as a function of density (Chatterjee and Carlino 2001, Lucas and Rossi-Hansberg 2002). The speed with which new knowledge and production...

Two approaches to improve the convergence of the multipole series were considered 1) an increase in the order of the expansion; 2) decomposition of the molecular charge density into smaller distributions. New decompositions of the molecular electronic density and a computational procedure to generate high-order moments are presented. The accuracy and timing of test calculations on the H2O ... H...

By using density functional ab initio techniques the equilibrium structure, binding energy, and electronic distribution were determined for [X(H2O)n]+k. Specifically, when X =H, Li, and Na, k = +1 and when k = +2, X = Be and Mg. In all cases the number of water molecules varies from one through four. A correlation between the distribution of the positive charge and the binding energy of the com...

Capacitive photocurrent spectroscopy is used to probe the electronic states of grapheneoxide, and reduced graphene-oxide. Three peaks are observed whose intensities scale with the oxygen coverage. The energy of these peaks correlate with the luminescence spectra reported for graphene-oxide. Using a fitting procedure, the density of states for graphene oxide is extracted from the data. It consis...

In this paper, using the tight-binding model, we extend the real-space renormalization group method to time-dependent Hamiltonians. We drive the time-dependent recursion relations for the renormalized tight-binding Hamiltonian by decimating selective sites of lattice iteratively. The formalism is then used for the calculation of the local density of electronic states for a one dimensional quant...