Three charge density waves (CDWs), two of which are formed above room temperature, observed in the NbS 3 monoclinic phase (NbS -II). The and mobility high-field limit have been determined for each three CDWs this work using synchronization effect high-frequency fields. It has found that CDW is approximately equal to normal-state quasiparticles condensed it. Furthermore, correlation between temp...

We present results of rst-principles calculations for Bi5GdFe6O18 compound in idealized the rhombohedral R3c structure for a variety of magnetic ordering. Within DFT+U approach it is found that the insulating ground state with the G-type antiferromagnetic arrangement of Fe sublattice gives a minimal total energy for BiFeO3 substituted by magnetically active Gd. The Bi5GdFe6O18 compound has nonz...

C427 of the complexes has been investigated by theoretical calculations[2], but is still in controversy. Here we show the bonding nature of the 1zirconacyclopent-3-yne complex by means of experimental charge density analysis. Diffraction data were collected using synchrotron radiations at KEK PF-AR NW2 beam line by Rigaku Mercury CCD diffractometer up to sin / = 1.0 Å. Multipole expansion metho...

A six-coordinated iron(II) complex, t-Fe(tzpy)2(NCS)2 (tzpy = 3(2-pyridyl)[1,2,3]triazolo[1,5-a]pyridine), undergoes a graduate spin transition from a paramagnetic high spin state (T2, S = 2, HS-1) above 200K to a diamagnetic low spin state (A1, S = 0, LS-1) below 75 K according to the magnetic measurement. The crystal structures of both HS-1 and LS-1 are studied at 298 and 40K respectively. Si...

topological distance and Li = L0,i −NH,i + qi is a local atom index (a characteristics of atom i) calculated from the atom valence, L0,i, the number of hydrogen atoms attached to atom, NH,i, and qi which is the corresponding charge density. The partial charges are computed by the topological empirical method of Gasteiger-Marsili [2] calculated with a fixed number of iterations. The CTI index co...

We have recently developed a new class IV charge model for calculating partial atomic charges in molecules. The new model, called Charge Model 3 (CM3), was parameterized for calculations on molecules containing H, Li, C, N, O, F, Si, S, P, Cl, and Br by Hartree-Fock theory and by hybrid density functional theory (HDFT) based on the modified Perdew-Wang density functional with several basis sets...

human serum albumin (hsa) is the most abundant plasma protein in the human body. hsa plays an important role in drug transport and metabolism. this protein has a high affinity to a very wide range of materials, including metals such as cu2+ and zn2+, fatty acids, amino acids and metabolites such as bilirubin and many drug compounds. in this study, we investigated the effects of co-amoxiclav, as...

Effects of nanoscale confinement and partial charges that stem from quantum calculations are investigated in silica slit channels filled with 1 M KCl at the point of zero charge by using a hierarchical multiscale simulation methodology. Partial charges of both bulk and surface atoms from ab initio quantum calculations that take into account bond polarization and electronegativity are used in mo...