Quantum Chemistry
Mostrando 1-12 de 83 artigos, teses e dissertações.
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1. In silico Evaluation of Cucurbit[6]uril as a Potential Detector for Cocaine and Its Adulterants Lidocaine, Caffeine, and Procaine
Illicit drugs and their trafficking require worldwide efforts in investigation, detection, and control. Colorimetric tests are often applied to identify drugs. Cocaine has some well-known adulterants that can provide a false positive response. Cucurbit[6]uril (CB[6]) has been suggested as a potential detector for cocaine and other illicit drugs. This work us
J. Braz. Chem. Soc.. Publicado em: 2021-04
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2. ORBITALS IN GENERAL CHEMISTRY, PART II: MATHEMATICAL REALITIES
In Part II of a three-part series, we discuss two factors absent from textbooks of general chemistry that are important in a discussion of teaching orbitals. First, atomic orbitals are shown systematically to comprise algebraic formulae in coordinates of not one but four sets (spherical polar, paraboloidal, ellipsoidal, spheroconical coordinates). Each formu
Quím. Nova. Publicado em: 2021-03
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3. HPV infection - Screening, diagnosis and management of HPV-induced lesions
In Part II of a three-part series, we discuss two factors absent from textbooks of general chemistry that are important in a discussion of teaching orbitals. First, atomic orbitals are shown systematically to comprise algebraic formulae in coordinates of not one but four sets (spherical polar, paraboloidal, ellipsoidal, spheroconical coordinates). Each formu
Rev. Bras. Ginecol. Obstet.. Publicado em: 2021-03
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4. SÍNTESE E CARACTERIZAÇÃO DE PONTOS QUÂNTICOS AMBIENTALMENTE AMIGÁVEIS, UM MEIO SIMPLES DE EXEMPLIFICAR E EXPLORAR ASPECTOS DA NANOCIÊNCIA E NANOTECNOLOGIA EM CURSOS DE GRADUAÇÃO
Nanotechnologies and nanomaterials are very current and interesting topics and can be used as interdisciplinary tools in education. They can be used to work in a practical and interesting way with lots of subjects. In chemistry teaching it can be particularly important to consolidate the nanomaterials, nanotechnology and characterization teaching. Among the
Quím. Nova. Publicado em: 2020-06
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5. 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
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6. AITP 2019 - ANO INTERNACIONAL DA TABELA PERIÓDICA DOS ELEMENTOS QUÍMICOS
United Nations elected 2019 a year devoted to the Periodic Table of the Elements, in deference to the original contribution by Dmitri Ivanovich Mendeleev in 1869. Since then, the impact of the Periodic Table in Science has been tremendous, becoming an icon today as the Chemistry Portal, leading to a better acquaintance of the chemical elements. In this artic
Quím. Nova. Publicado em: 27/05/2019
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7. 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
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8. Synthesis, Antioxidant Activity, Acetylcholinesterase Inhibition and Quantum Studies of Thiosemicarbazones
Thiosemicarbazones are a class of compounds of interest for Medicinal Chemistry, as they are structurally diverse and have numerous biological activities reported in the literature. This study describes the synthesis of seventeen thiosemicarbazones, which were investigated as potential therapeutic agents for the treatment of Alzheimer's disease through antio
J. Braz. Chem. Soc.. Publicado em: 2018-02
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9. COMPUTATIONAL STUDY OF THE INTERACTION BETWEEN INDENE PYRAZOLE AND CYCLIN DEPENDENT KINASE 2
Proteins have been traditionally out of reach of electronic structure methods. But with technological advances in the development of powerful computers and the need to extend the methods of computational chemistry to problems of biological interest, such as the rational design of drugs, new technologies in silico have been developed that allow to study conde
Quím. Nova. Publicado em: 2017-05
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10. Sinais de fundo em análise instrumental: uma discussão essencial em cursos de graduação
Understanding instrumental analysis is essential for obtaining reliable analytical results required by chemists in a variety of research areas and industrial activities. All instrumental techniques involve undesirable background (BG) signals originated either from concomitants in the sample or by spurious (e.g. electrical or optical) effects intrinsically re
Quím. Nova. Publicado em: 2017-02
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11. Semi-Empirical Quantum Chemistry Method for Pre-Polymerization Rational Design of Ciprofloxacin Imprinted Polymer and Adsorption Studies
It is well known that selectivity of molecularly imprinted polymers (MIPs) depends on adequate choice of functional monomer before the experimental synthesis. Computational simulation seems to be an ideal way to produce selective MIPs. In this work, we have proposed the use of semi-empirical simulation to obtain the best monomer able to strongly interact wit
J. Braz. Chem. Soc.. Publicado em: 2016-01
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12. Synthesis and characterization of water-dispersed CdSe/CdS core-shell quantum dots prepared via layer-by-layer method capped with carboxylic-functionalized poly(vinyl alcohol)
The main goal of this work was to synthesize CdSe/CdS (core-shell) nanoparticles stabilized by polymer ligand using entirely aqueous colloidal chemistry at room temperature. First, the CdSe core was prepared using precursors and acid-functionalized poly(vinyl alcohol) as the capping ligand. Next, a CdS shell was grown onto the CdSe core via the layer-by-laye
Mat. Res.. Publicado em: 09/05/2014