The use of computational methods that allow us to perform characterization on new compounds is not a novelty; nevertheless, the degree of complexity of the structures makes their study more challenging since new techniques and methods are required to adjust to the new structural model. The case of nuclear magnetic resonance characterization of boronate esters is fascinating because of its widespread use in materials science. In this paper, we use density functional theory to characterize the structure of the compound 1-[5-(4,5-Dimethyl-1,3,2-dioxaborolan-2-yl) thiophen2-yl] ethanonea by means of nuclear magnetic resonance. We studied the compound in its solid form with the PBE–GGA and PBEsol–GGA functionals, with a set of plane wave functions and an augmented wave projector, which included gauge in CASTEP and its molecular structure with the B3LYP functional using the package Gaussia...

Conferencia de la IX International Conference Days of Applied Mathematics (IX ICDAM)

The concept of an ideal on a topological space (nowadays called a topological ideal) has played a fundamental role in several of the advances in general topology. In the last century, a large number of works have arisen that have enriched the literature related to the concept of topological ideal. Very recently, topological ideals have again received special attention for their versatility in tackling topology problems and in studying rough set models, as we can see in the references [19], [7], [3], [12], [16], [5], [9], [10]. In 2014, Hatir and Al-Omari [8] introduced the concept of []-local function and studied some of its most relevant properties. The study carried out in [8] served as motivation to define the class of the [][]-I -open sets in [11], which was later used in [14] to introduce new variants of continuous functions, called [][]-I-continuous, weakly []-J -continuous and str...

In this paper, we study electronic isosurfaces and structural properties in nanoclusters Aln−xNix using Density Functional Theory, with the Local Density Approximation; the density of state, the highest occupied molecular orbital and lowest unoccupied molecular orbital were determined for different structures, obtaining different values of the energies. We have obtained evidence of a contribution of d orbitals for pure Ni nanoclusters and Al-Ni nanoclusters. In addition, an overlapping of the sp orbitals is evident. We also determined that the structure with the greatest binding energy corresponded to Al10, with a D2h symmetry, and the structure with the minimum binding energy corresponded to Ni20, with a C2v symmetry.