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...

With the recent improvements in adaptive procedure, adaptive mesh-free method has become an important tool to solve the 3D forging and extrusion problems that usually involve large topology change with severe local deformation. In this paper, the implicit version of 3D adaptive EFG method with emphases on the state variable transfer between successive discretizations is presented, and several p...

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...

Relativistic Dirac-Coulomb (DC) Hartree-Fock calculations are employed to obtain the analytic electric field gradient (EFG) on the antimony nucleus in the SbN, SbP, SbF, and SbCl molecules. The electronic correlation contribution to the EFGs is included with the DC-CCSD(T) and DC-CCSD-T approaches, also in the four-component framework, using a finite-difference method. The total EFG results, al...

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...

In amorphous A170Si17Fe13, a fraction p+ 2. 0.50 of iron atoms have a positive electric field gradient (EFG), After crystallization, p+ increases strongly while the mean quadrupole splitting and isomer shift show almost no change. The results are interpreted with the help of EFG models. I INTRODUCTION Melt-spun aluminium-based amorphous alloys have been recently described in Al-transition metal...

Van der Waals α-MoO3 samples offer a wide range of attractive catalytic, electronic, and optical properties. We present herein an emission Mössbauer spectroscopy (eMS) study the electric-field gradient (EFG) anisotropy in crystalline free-standing samples. Although is two-dimensional (2D) material, scanning electron microscopy shows that crystals are 0.5–5-µm thick. The combination X-ray diffra...