Simultaneous recognition of dopamine and uric acid in real samples through highly sensitive new electrode fabricated using ZnO/carbon quantum dots: bio-imaging and theoretical studies

Tecuapa-Flores, Eduardo D.; Palacios-Cabrera, Cristian B.; Santiago-Cuevas, Alan J.; Hernández, José G.; Narayanan, Jayanthi; Thangarasu, Pandiyan

doi:10.1039/d3an01467c

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2024

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Cited by 6 publications

References 84 publications

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Ionic liquid and ZnO/carbon quantum dots derived from cat hair as an electrochemical sensor for ciprofloxacin in food samples: Experimental and cell‐imaging studies

Leticia Almada‐Leyva,

Tecuapa‐Flores,

Garcia Rojas

et al. 2024

Electroanalysis

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Ionic liquid and ZnO/carbon quantum dots derived from cat hair as an electrochemical sensor for ciprofloxacin in food samples: Experimental and cell‐imaging studies

Leticia Almada‐Leyva,

Tecuapa‐Flores,

Garcia Rojas

et al. 2024

Electroanalysis

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Carbon dots – A deep dive into their electrochemical applications

Kasturi,

Luo,

Barwa

et al. 2024

Comprehensive Analytical Chemistry

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Accelerated Computer-Aided Screening of Optical Materials: Investigating the Potential of Δ-SCF Methods to Predict Emission Maxima of Large Dye Molecules

Tripathy,

Flood,

Raghavachari

2024

J. Phys. Chem. A

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Accurate simulation of electronic excited states of large chromophores is often difficult due to the computationally expensive nature of existing methods. Common approximations such as fragmentation methods that are routinely applied to ground-state calculations of large molecules are not easily applicable to excited states due to the delocalized nature of electronic excitations in most practical chromophores. Thus, special techniques specific to excited states are needed. Δ-SCF methods are one such approximation that treats excited states in a manner analogous to that for ground-state calculations, accelerating the simulation of excited states. In this work, we employed the popular initial maximum overlap method (IMOM) to avoid the variational collapse of the electronic excited state orbitals to the ground state. We demonstrate that it is possible to obtain emission energies from the first singlet (S 1 ) excited state of many thousands of dye molecules without any external intervention. Spin correction was found to be necessary to obtain accurate excitation and emission energies. Using thousands of dye-like chromophores and various solvents (12,318 combinations), we show that the spin-corrected initial maximum overlap method accurately predicts emission maxima with a mean absolute error of only 0.27 eV. We further improved the predictive accuracy using linear fit-based corrections from individual dye classes to achieve an impressive performance of 0.17 eV. Additionally, we demonstrate that IMOM spin density can be used to identify the dye class of chromophores, enabling improved prediction accuracy for complex dye molecules, such as dyads (chromophores containing moieties from two different dye classes). Finally, the convergence behavior of IMOM excited state SCF calculations is analyzed briefly to identify the chemical space, where IMOM is more likely to fail.

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Simultaneous recognition of dopamine and uric acid in real samples through highly sensitive new electrode fabricated using ZnO/carbon quantum dots: bio-imaging and theoretical studies

Abstract: Dopamine (DA) and uric acid (UA) which are vital components in human metabolism, cause several health problems if they present in the altered concentrations; so, the determination of DA and...

Cited by 6 publications

References 84 publications

Ionic liquid and ZnO/carbon quantum dots derived from cat hair as an electrochemical sensor for ciprofloxacin in food samples: Experimental and cell‐imaging studies

Ionic liquid and ZnO/carbon quantum dots derived from cat hair as an electrochemical sensor for ciprofloxacin in food samples: Experimental and cell‐imaging studies

Carbon dots – A deep dive into their electrochemical applications

Accelerated Computer-Aided Screening of Optical Materials: Investigating the Potential of Δ-SCF Methods to Predict Emission Maxima of Large Dye Molecules

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