Ab Initio
Mostrando 1-12 de 445 artigos, teses e dissertações.
-
1. Todos os pacientes com sintomas compatíveis com esofagite de refluxo devem realizar Endoscopia Digestiva Alta?
Essa resposta será fundamentada no Consenso Brasileiro de Doença do Refluxo Gastroesofágico (DRGE) e portanto tem grau de recomendação D. O tratamento da DRGE objetiva primariamente o alívio dos sintomas, a cicatrização das lesões e a prevenção de recidivas e complicações. É importante considerar na abordagem inicial do paciente a idade e a
. Publicado em: 12/06/2023
-
2. Phthiriasis capitis ab initio. Use of entodermoscopy for quick differentiation between Phthirus pubis and Pediculus capitis nits,
resumo A partir da análise de dados do IBGE sobre o mercado de trabalho no perío- do pré e durante pandemia, além de literatura pertinente, este artigo contempla três dimensões: (i) traça um breve panorama sobre o contexto de crise econômica e do emprego e das mudanças que redundaram na reforma laboral de 2017 e os indicadores do mercado de trabalho
An. Bras. Dermatol.. Publicado em: 2020-12
-
3. Ab initio Study of 17α-Ethinylestradiol and Estrone Molecules Interacting with Single Wall Carbon Nanotube
In this work, a systematic study of 17α-ethinylestradiol and estrone molecules interacting with single wall carbon nanotube is presented by means of first principle calculations. The structural properties, binding energy, charge transfer, and electronic properties were calculated and analyzed to characterize the effect of interaction of 17α-ethinylestradio
J. Braz. Chem. Soc.. Publicado em: 2020-04
-
4. On Estimation of Adhesive Strength of Implants Bioactive Coating with Titanium by Density Functional Theory and Molecular Dynamics Simulations
One of the ways to improve and accelerate osseointegration of a surgical implant with bone is application of biocompatible coatings, in particular, hydroxyapatite (HAp). Since the cases of delamination of the coating take place in dental practice, it is very important to estimate the adhesive strength of HAp with the implant. A measure of the coating-to-subs
Mat. Res.. Publicado em: 30/05/2019
-
5. RM1 Semiempirical Model: Chemistry, Pharmaceutical Research, Molecular Biology and Materials Science
In this review, we show improvements to the semiempirical quantum chemical method RM1 and present a wide range of its applications as reported by researchers of various areas, such as theoretical, organic, physical, analytical, and inorganic chemistry, as well as their interfaces with medicinal chemistry, biology, and materials science. Success of RM1 is see
J. Braz. Chem. Soc.. Publicado em: 2019-04
-
6. Estudio ab initio de propiedades electrónicas y estructurales de nanopartículas de SnO2 bajo presión
ABSTRACT Tin oxide (SnO2) has important applications, including as an elective material in the development of gas sensors. These devices improve their sensitivity and decrease their work temperature when the nanoparticle size is in the nanoscale order. Therefore, the gas sensor raises its efficiency noticeably. For this reason, the research of behavior at th
Matéria (Rio J.). Publicado em: 19/07/2018
-
7. Estudio Ab-initio de propiedades estructurales, elásticas y electrónicas de nanohilos core/shell
ABSTRACT This Zinc oxide (ZnO) is widely used in different electronic devices due to its thermal, electronic, and piro-piezoelectric properties. Some of these properties are noticeable improvement at the nanoscale, specially when ZnO together with other material create heterostructures. Recently, core/shell nanowires have been synthesized in order to raise t
Matéria (Rio J.). Publicado em: 19/07/2018
-
8. Antimicrobial Diterpene from the Brazilian Termite Nasutitermes macrocephalus (Isoptera: Termitidae: Natutitermitinae)
Termites are insects with a complex social organization on castes among which soldiers are the only responsible for the colony defense. The soldiers of the Nasutitermes genus use chemical defense, which comprises a mixture of mono, sesqui and mainly diterpenes. The new diterpene 2b,3a-dihydroxy-trinervita-1(15),11-diene, found in Nasutitermes macrocephalus,
J. Braz. Chem. Soc.. Publicado em: 2018-03
-
9. Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds
A first principles investigation at the pressure 7 GPa of the optical properties of RVO4 (R= Eu, Ho, Lu) orthovanadates in the framework of the density functional theory (DFT) using the linearized-augmented plane-wave method is reported in order to predict new optical materials for continuous-wave lasers. The electronic structure of all orthovanadates is stu
Mat. Res.. Publicado em: 22/01/2018
-
10. ESTUDIO COMPUTACIONAL DE LA INTERACCIÓN N∙∙∙C EN SISTEMAS MOLECULARES (R)NN-CO2 (N=1,2,3)
The structures and molecular interactions of (R)nN-CO2 complexes of amines and CO2 in the gas phase were computationally studied by using ab-initio methods and quantum theory of atoms in molecules (QTAIM). The analysis of the electrostatic potential showed that the interaction N∙∙∙C present in this type of aggregates is favored by the potential differe
Quím. Nova. Publicado em: 2017-09
-
11. Comment on "Ab Initio Study of the Structural, Elastic, Electronic and Optical Properties of Cu3N" [Materials Research. 2014;17(2):303-310]
Recently, Rahmati et al., 1 have published a paper in Materials Research 2014; 17(2): 303-310. They have investigated the structural, elastic, electronic and optical properties of Cu3N in its phase cubic anti-ReO3 structure. But it is to be noted, that the numerical values of the density, the longitudinal (vl), transverse (vt) and average (vm) elastic wave v
Mat. Res.. Publicado em: 23/02/2016
-
12. Thermodynamic study of asparagine and glycyl-asparagine using computational methods
This work aimed to develop an ab initio procedure for accurately calculating pKa values and applied it to study the acidity of asparagine and glycyl-asparagine. DFT methods with B3LYP composed by 6-31+G(d) basis set were applied for calculating the acidic dissociation constant of asparagine and glycyl-asparagine. The formation of intermolecular hydrogen bond
Braz. arch. biol. technol.. Publicado em: 2015-06