The entrapment of organic dyes into sol–gel matrix: Experimental results and modeling for photonic applications

Costa, Sheila C.S.; Gester, Rodrigo; Guimarães, Jeconias Rocha; Amazonas, Jarlesson Gama; Nero, Jordan Del; Silva, Sidicleia B.C.; Galembeck, André

doi:10.1016/j.optmat.2007.08.008

Cited by 10 publications

(7 citation statements)

References 36 publications

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“…As in previous works, ,, our classical simulations have been divided in two stages. The first one is a thermalization moment in which 8 × 10 10 Monte Carlo steps were applied until the system found the thermodynamic equilibrium.…”

Section: Methodsmentioning

confidence: 99%

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The Importance of the Density Functional Theory Exchange–Correlation Hartree–Fock Term in Magnetic Resonance: Application to an Aqueous Environment

et al. 2023

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Within the framework of Density Functional Theory (DFT), the relevance of the term Hartree−Fock exchange (HFE) for a variety of molecular properties is a critical point. For this reason, we spend efforts to understand these relationships in nuclear magnetic resonance (NMR) parameters in a water solvent. This work takes advantage of the appropriate aug-cc-pVTZ-J basis set and the Minnesota family of DFT methods, which consider different portions of HFE contributions. With regard to solvent participation, the results are based on a sequential Monte Carlo/Quantum Mechanics procedure, which builds the structures of the liquid under realistic thermodynamic conditions. Compared to the accurate results of second-order polarization propagator approximation (SOPPA) and experimental data, all NMR parameters show a huge dependence on the size of the HFE contribution. For instance, the inclusion of this term in 1 J OH and 2 J HH indirect spin−spin couplings does vary with 49.661 and 25.459 Hz, respectively. The M06-HF method accounts for 100% of HFE and better matches the σ O and σ H shielding constants. On the other hand, 1 J OH and 2 J HH demand a medium contribution (54% of HFE), the best description being associated with the M06-2X method. Thus, the dependence varies regarding the phenomenology of the property in focus and the order for independent treatments. For elements that participate in hydrogen bonds simultaneously as donor and acceptor actors, the results indicate that explicit solvent molecules must be considered in the quantum mechanical calculations for better modeling of paramagnetic shielding constants.

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Section: Methodsmentioning

confidence: 99%

“…Then, more than 7 × 10 11 Monte Carlo steps were administered to generate the structures that will be used in the calculations of quantum mechanics. More details about this entire procedure can be found in early references. ,, …”

Section: Methodsmentioning

confidence: 99%

The Importance of the Density Functional Theory Exchange–Correlation Hartree–Fock Term in Magnetic Resonance: Application to an Aqueous Environment

et al. 2023

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“…The interactions were simulated by sequential Monte Carlo (MC) computational calculations [13] and references therein. These simulations were performed at room temperature and atmospheric pressure to obtain the electric dipole moment of each molecular interaction.…”

Section: Theoretical Methodologymentioning

confidence: 99%

Theoretical and experimental investigation into environment dependence and electric properties for volatile memory based on methyl-red dye thin film

Reis

Ribeiro

Cava

et al. 2010

Solid-State Electronics

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“…In previous works [17][18][19][20] it was pointed out photonic applications of relatively small molecules coupled with sol-gel technique [17], where the non-linear effect of pH indicators was considered [18][19][20].…”

Section: Introductionmentioning

confidence: 99%

Molecular electronic device based on pH indicator by ab initio and non-equilibrium Green function methodology

Granhen

Lima

Souza

et al. 2010

Solid-State Electronics

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The entrapment of organic dyes into sol–gel matrix: Experimental results and modeling for photonic applications

Cited by 10 publications

References 36 publications

The Importance of the Density Functional Theory Exchange–Correlation Hartree–Fock Term in Magnetic Resonance: Application to an Aqueous Environment

The Importance of the Density Functional Theory Exchange–Correlation Hartree–Fock Term in Magnetic Resonance: Application to an Aqueous Environment

Theoretical and experimental investigation into environment dependence and electric properties for volatile memory based on methyl-red dye thin film

Molecular electronic device based on pH indicator by ab initio and non-equilibrium Green function methodology

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