Studies on the cracked plates have shown high variations in thestress values around crack tip. On other hand, micro-cracks are observed man-made pieces. Thus, analysis of stress fields as well displacement at tip will be inevitable and very important. Mesh-free methods new techniques that do not require applying communication-based concept what is presented finite element method. The discretiza...

The article describes a classification system termed "extended functional groups" (EFG), which are an extension of a set previously used by the CheckMol software, that covers in addition heterocyclic compound classes and periodic table groups. The functional groups are defined as SMARTS patterns and are available as part of the ToxAlerts tool (http://ochem.eu/alerts) of the On-line CHEmical dat...

Introducción: el conocimiento y la percepción hacia los medicamentos genéricos son temas que surgen como un factor importante a explorar en estudiantes de medicina. Objetivo: determinar las diferencias entre medicina universidades públicas privadas sobre uso Especialidades Farmacéuticas Genéricas (EFG). Materiales métodos: se realizó estudio cuantitativo tipo observacional, transversal, analíti...

The nuclear magnetic resonance (NMR) relaxation of quadrupolar nuclei is governed by the electric field gradient (EFG) fluctuations at their position. In classical molecular dynamics (MD), electron cloud contribution to EFG can be included via Sternheimer approximation, in which full nucleus that computed using quantum DFT considered proportional arising from external, charge distribution. this...

In this paper, a relaxed Hermitian and skew-Hermitian splitting (RHSS) preconditioner is proposed for saddle point problems from the element-free Galerkin (EFG) discretization method. The EFG method is one of the most widely used meshfree methods for solving partial differential equations. The RHSS preconditioner is constructed much closer to the coefficient matrix than the well-known HSS preco...

Z. Naturforsch. 54 a, 422-430 (1999); received March 29, 1999 Semiempirical calculations, based on the so-called angular overlap model, have been compared with ab initio methods (MP2) for the calculation of nuclear quadrupole interactions (NQPs) in cadmium complexes with biologically relevant ligands (H2O, O H , cysteinate, carboxylate, and imidazole). The assumptions on which the semiempirical...

Trends in the chlorine chemical shift (CS) tensors of amino acid hydrochlorides are investigated in the context of new data obtained at 21.1 T and extensive quantum chemical calculations. The analysis of chlorine-35/37 NMR spectra of solid L-tryptophan hydrochloride obtained at two magnetic field strengths yields the chlorine electric field gradient (EFG) and CS tensors, and their relative orie...

We examined the interaction between adatoms and graphene for Ag, Cd, In Hg by density functional theory. establish a relation binding energy electric-field gradient tensor (EFG) each atom, which indicates that hyperfine interactions can be used to probe stability of on graphene. The EFG is also shown fingerprint local configuration, even at sub-Angstrom scale. This work demonstrates how suitabl...