Excited States
Mostrando 1-12 de 159 artigos, teses e dissertações.
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1. Temperature Dependent Emission Properties of ReI Tricarbonyl Complexes with Dipyrido-Quinoxaline and Phenazine Ligands
In this work, the emission properties of fac-[Re(CO)3(NN)(py)]+, NN = 1,10-phenanthroline (phen), dipyrido[3,2-f:2’,3’-h]quinoxaline (dpq) and dipyrido[3,2-a:2’3’-c]phenazine (dppz); py = pyridine were investigated in different temperatures, ranging from 80 to 300 K, and in different solvent mixtures and in polymethyl methacrylate. The changes observ
Journal of the Brazilian Chemical Society. Publicado em: 2022
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2. Where’s the Spin? A DFT Study of Mixed-Valence Cyanide-Bridged Ruthenium Polypyridines
This article discusses the use of density functional theory (DFT) calculations in classifying and characterizing bimetallic ruthenium mixed-valence systems in terms of their electronic localization/delocalization degree. A standard B3LYP/LanL2DZ methodology including integral equation formalism-polarizable continuum model (IEF-PCM) solvent model is evaluated
J. Braz. Chem. Soc.. Publicado em: 2020-11
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3. Mackie B. Corra para ser feliz: como a corrida salvou minha vida. Rio de Janeiro: Harper Collins; 2019.
This article discusses the use of density functional theory (DFT) calculations in classifying and characterizing bimetallic ruthenium mixed-valence systems in terms of their electronic localization/delocalization degree. A standard B3LYP/LanL2DZ methodology including integral equation formalism-polarizable continuum model (IEF-PCM) solvent model is evaluated
Ciênc. saúde coletiva. Publicado em: 2020-11
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4. TD-DFT Analysis of the Dissymmetry Factor in Camphor
The fact that the dissymmetry lgeb (g-factor) of camphor is large has been known for decades, and the interpretation of the observed data has also been known for a long time. However, due to the ability of quantum chemical methods to describe chiroptical phenomena more appropriately, additional approaches based on these methods have been successful employed.
J. Braz. Chem. Soc.. Publicado em: 2020-03
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5. Pirates vs. Press Gangs: The Battle for the Atlantic
Resumo Os piratas instigam a imaginação coletiva desde quando saqueavam navios mercantes e lutavam por embarcações no Oceano Atlântico, durante a Idade da Vela. Não obstante, os piratas também contribuem para ilustrar um processo por vezes subestimado no estudo do desenvolvimento dos Estados e Impérios modernos: a luta entre atores estatais e não es
História. Publicado em: 31/01/2019
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6. Photoluminescence of Solvent-Selected Fluorescent Moieties in MEH-PPV Solutions and Films
In this work, we examined how photoluminescence in poly[2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene] (MEH-PPV) is affected by morphology, dictated by the mode of preparation. For that, MEH-PPV dilute solutions in good and non-solvents, thick cast films with poly[methylmethacrylate] (PMMA) as inert matrix and spin-coated thin films were prepared. Thes
J. Braz. Chem. Soc.. Publicado em: 2018-03
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7. Rare Earth-Indomethacinate Complexes with Heterocyclic Ligands: Synthesis and Photoluminescence Properties
In this work, synthesis, characterization and photophysical properties of trivalent rare earth complexes with a nonsteroidal anti-inflammatory drug [the indomethacinate (indo), presenting formulas RE(indo)3(H2O)x (x = 3, for Eu3+ and Gd+3, and x = 4 for Tb+3), RE(indo)3(bipy) and RE(indo)3(phen) (bipy: 2,2'-bipyridine, and phen: 1,10-phenanthroline)] were in
J. Braz. Chem. Soc.. Publicado em: 2017-12
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8. First Principles Study on the Electronic Structure and Optical Property of Nd-C Codoped Anatase TiO 2
ABSTRACT Band structures, density of states, and absorption spectra of pure, Nd doped, C doped, and Nd-C codoped TiO2 are calculated using first-principles based on density functional theory. Calculation results show that Nd 4f state forms empty impurity energy levels below conduction band, and C 2p state together with Nd 2f state forms occupied impurity ene
Matéria (Rio J.). Publicado em: 2016-06
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9. Software para simulação de mecanismo de supressão da luminescência: modelo cinético de Stern-Volmer
A software that includes both Stochastic and Molecular Dynamics procedures has been developed with the aim of visualizing the Stern-Volmer kinetic mechanism of dynamic luminescence quenching. The software allows the student to easily simulate and graphically visualize the molecular collisions, the molecular speed distributions, the luminescence decay curves,
Quím. Nova. Publicado em: 2014-04
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10. Simulação da dinâmica do estado excitado em semicondutores orgânicos / Simulation of the excited state dynamics in organic semiconductors
In the present work, the Monte Carlo method and the direct numerical integration of the Master Equation were employed to simulate the excitation spectral diffusion process in light emitting polymeric systems. The methodology employed a competition among the internal intra-molecular relaxation, the inter-molecular incoherent energy transfer via Förster mecha
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 25/04/2012
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11. Parametric sensitivity analysis for the helium dimers on a model potential
Potential parameters sensitivity analysis for helium unlike molecules, HeNe, HeAr, HeKr and HeXe is the subject of this work. Number of bound states these rare gas dimers can support, for different angular momentum, will be presented and discussed. The variable phase method, together with the Levinson's theorem, is used to explore the quantum scattering proc
Química Nova. Publicado em: 2012
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12. Resolvendo a equação de Schrödinger utilizando procedimentos numéricos fundamentais
A combination of the variational principle, expectation value and Quantum Monte Carlo method is used to solve the Schrödinger equation for some simple systems. The results are accurate and the simplicity of this version of the Variational Quantum Monte Carlo method provides a powerful tool to teach alternative procedures and fundamental concepts in quantum
Quím. Nova. Publicado em: 2012