Theory Of Method
Mostrando 1-12 de 1465 artigos, teses e dissertações.
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1. Synthesis and Molecular Modeling Study of Two Bromo-Dimethoxybenzaldehydes
This work describes the synthesis, molecular structure, and packaging of the compounds 6-bromo-2,3-dimethoxybenzaldehyde (6-BRB) and 5-bromo-2,3-dimethoxybenzaldehyde (5 BRB). Characterization in the solid-state was carried out by X-ray diffraction, and the analysis of the interactions was described by the Hirshfeld surface, which helps in understanding the
Journal of the Brazilian Chemical Society. Publicado em: 2022
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2. VIBRATION CHARACTERISTICS, CHEMICAL BONDS AND WEAK INTERACTIONS OF 4- AND 5-HYDROXYSALICYLIC ACID INVESTIGATED BY TERAHERTZ SPECTROSCOPY AND DENSITY FUNCTIONAL THEORY
The terahertz (THz) absorption spectra of 4- and 5-hydroxysalicylic acid were measured by terahertz time-domain spectroscopy (THz-TDS) in the range of 0.4-2.8 THz. The unit cells of both were calculated by density functional theory (DFT), and the theoretical simulation and experimental data were basically in agreement. To further interpret the origin of the
Química Nova. Publicado em: 2022
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3. COUNTERFACTUAL ANALYSIS BY ALGORITHMIC COMPLEXITY: A METRIC BETWEEN POSSIBLE WORLDS
Abstract Counterfactuals have become an important area of interdisciplinary interest, especially in logic, philosophy of language, epistemology, metaphysics, psychology, decision theory, and even artificial intelligence. In this study, we propose a new form of analysis for counterfactuals: analysis by algorithmic complexity. Inspired by Lewis-Stalnaker's Pos
Manuscrito. Publicado em: 2022
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4. RING CURRENT IN ANTHRACENE AND PHENANTHRENE: CORRECTION TO HÜCKEL PARAMETERS
Excessive degeneracy in the ground state of the π-electron energy levels of anthracene was removed using the Hückel method by correcting the Coulomb integral of the four central carbon atoms. A further correction to the resonance integral was proposed based on the ring-current model, which describes the π-ring current flow along the molecule’s perimeter
Química Nova. Publicado em: 2022
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5. Finite strip method computer application for buckling analysis of thin-walled structures with arbitrary cross-sections
Abstract The Direct Strength Method (DSM) is a well-known formulation presented in the Brazilian standard ABNT NBR 14762:2010, that estimates the strength capacity of cold-formed steel (CFS) members. However, this formulation requires the elastic critical buckling loads as point of departure, regarding local (L), distortional (D) and global (G) modes, which
REM, Int. Eng. J.. Publicado em: 2021-09
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6. Reforming theory of planned behavior to measure money management intention: a validation study among student debtors
Abstract Purpose This study aims to validate the money management intention screening questionnaire under the framework of theory of planned behavior, which includes attitude, subjective norms, perceived behavioral control and intention. Design/methodology/approach A total of 919 undergraduate students with loans were randomly selected and grouped into fou
RAUSP Manag. J.. Publicado em: 2021-03
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7. Synthesis, Spectroscopic Characterization, DFT Calculations and Preliminary Antifungal Activity of New Piperine Derivatives
Four new piperine derivatives, PC1-PC4, were synthesized, and their structures were fully characterized by infrared (IR) and 1H and 13C nuclear magnetic resonance (NMR) spectroscopies. Quantum chemical calculations were performed using density functional theory (DFT) with the B3LYP-D3/6-31G(d,p) and 6-311+G(2d,p) basis sets. Electronic properties, such as th
J. Braz. Chem. Soc.. Publicado em: 2021-03
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8. SOCIOLOGIA SAGRADA
Benzbromarone (BZB) is a drug that has diuretic activity and is used in the gout treatment. Its therapeutic efficiency is decreased by its low water solubility (11.8 mg L-1) and highly hydrophobic aspect (logP 2.7), which are responsible for affecting its intestinal absorption and bioavailability. BZB inclusion complex (IC) aims at increasing the drug solubi
Sociol. Antropol.. Publicado em: 2020-08
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9. Preparation and Characterization of the β-Cyclodextrin Inclusion Complex with Benzbromarone
Benzbromarone (BZB) is a drug that has diuretic activity and is used in the gout treatment. Its therapeutic efficiency is decreased by its low water solubility (11.8 mg L-1) and highly hydrophobic aspect (logP 2.7), which are responsible for affecting its intestinal absorption and bioavailability. BZB inclusion complex (IC) aims at increasing the drug solubi
J. Braz. Chem. Soc.. Publicado em: 2020-08
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10. Neither God nor others: a qualitative study of strategies for avoiding suicide among homeless people
Abstract Introduction Drug addiction and alcoholism characterize the existential condition of most homeless people, while the risk of suicide runs in parallel. Objectives Following the Provisional Model (PM), this study aimed to explore the relationships between addiction, suicidal ideation, and religiosity among 13 homeless people, and the roles of bond
Trends Psychiatry Psychother.. Publicado em: 2020-06
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11. Heterogeneity test for optimising nickel sampling protocols
Abstract Fundamental Sampling Error (FSE) is generated whenever a sample is taken from a lot of particulate material and is caused by an intrinsic characteristic of every mineral deposit: the constitutional or intrinsic heterogeneity of the ore. FSE is the only error that can never be eliminated in sampling processes, but it can be reduced to acceptable valu
REM, Int. Eng. J.. Publicado em: 2020-06
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12. Pesquisas em políticas de comunicação em contextos de crise
By way of Density Functional Theory (DFT)-based computational methods with commercially available software, the computational work of which about the molecular properties, the vibrational modes and vibrational frequencies of finasteride were accomplished for the first time. In order to gain a deeper and more thorough understanding of the molecular structure
Intercom, Rev. Bras. Ciênc. Comun.. Publicado em: 2020-05