tyrosinase is a multifunctional copper-containing enzyme. it can catalyze two distinct reactions of melanin synthesis and benzaldehyde derivatives, which are potential tyrosinase inhibitors.  to find the relationships between charge distributions of benzaldehyde and their pharmaceutical behavior, the present study aimed at investigating nuclear quadrupole coupling constants of quadrupolare nucl...

M06-2X functional was employed to study halogen-π interactions in X-C2-Y…C8H8 complexes (X, Y=H, F, Cl, and Br). In fact, interactions of mono- or di-halogenated acetylenes and planar cyclooctatetraene as an anti-aromatic π system were considered. Relationship between binding energies of the complexes and charge transfer effects was investigated. Also, electronic charge density values were calc...

Charge and spin density waves, periodic modulations of the electron, and magnetization densities, respectively, are among the most abundant and nontrivial low-temperature ordered phases in condensed matter. The ordering direction is widely believed to result from the Fermi surface topology. However, several recent studies indicate that this common view needs to be supplemented. Here, we show ho...

The radial distribution of the beam-induced charge in thin films is investigated using the contrast transfer properties of the transmission electron microscope. The phase shift due to charging is measured as the phase difference between the contrast transfer functions of two photos taken with and without film at the back focal plane. Solving the inverse Laplace problem with this input data reco...

The electron density and electrostatic potential in an aldose reductase holoenzyme complex have been studied by density functional theory (DFT) and diffraction methods. Aldose reductase is involved in the reduction of glucose in the polyol pathway by using NADPH as a cofactor. The ultra-high resolution of the diffraction data and the low thermal-displacement parameters of the structure allow ac...

Several experiments suggest that the charge carriers in the normal state of certain cuprate superconductors reside on domain walls. In an earlier paper, we suggested that several aspects of the anomalous dynamical behavior of these materials could be explained, at least qualitatively, on this basis. Here, using results on the ground state energy of the 1-dimensional Hubbard model (soluble by Be...

081002-1 The interaction between a low-density electron cloud in a circular particle accelerator with a circulating charged particle beam is considered. The particle beam’s space charge attracts the cloud, enhancing the cloud density near the beam axis. It is shown that this enhanced charge and the image charges associated with the cloud charge and the conducting wall of the accelerator may hav...

This article re-examines Schrödinger’s charge density hypothesis, according to which the charge of an electron is distributed in the whole space, and the charge density in each position is proportional to the modulus squared of the wave function of the electron there. It is demonstrated that the charge distribution of a quantum system can be measured by protective measurements as expectation va...

Plausible mechanisms of the ultrafast electron injection and the significant dependence of the power conversion efficiency on the anchor group for the triphenylamine-based dye-sensitized TiO2 solar cells have been explored by the density functional calculations. Calculations show that the ultrafast charge recombination on the surface trap state of the dye-sensitized TiO2 system can be ascribed ...