Chemometric Modeling of Daphnia Toxicity

Reenu, Reenu; Vikas, .

doi:10.1002/9781119681397.ch16

Cited by 1 publication

(3 citation statements)

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“…E CORR is an essential parameter since it determines molecular geometry and molecular properties. The E CORR can be calculated as a descriptor by subtracting the energies of the chosen descriptor obtained through the DFT method and the same quantity received by the HF method [115, 116]. The equations for calculating the electron correlation descriptors ( D CORR ) are given below (Equations ()).

{D}_{\mathrm{COOR}}\approx {D}_{\mathrm{DFT}}-{D}_{\mathrm{HF}},

here, D is a descriptor that stands for terms like total energy, HOMO energy ( E HOMO ), and LUMO energy ( E LUMO ).…”

Section: Electronic and Optical Properties Of Dye Adsorbed Onto Tio2mentioning

confidence: 99%

“…E CORR is an essential parameter since it determines molecular geometry and molecular properties. The E CORR can be calculated as a descriptor by subtracting the energies of the chosen descriptor obtained through the DFT method and the same quantity received by the HF method [115,116]. The equations for calculating the electron correlation descriptors (D CORR ) are given below (Equations ( 15)-( 18)).…”

Section: Electron Correlation Descriptorsmentioning

confidence: 99%

“…Besides, methods also require a relatively longer time than the DFT. Hence by keeping these things in mind, we have calculated E COOR using the combination of HF and DFT methods [115,116].…”

Section: Electron Correlation Descriptorsmentioning

confidence: 99%

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Exploring charge transfer effects on linear, non‐linear optical, and dye‐sensitized solar cell properties: A DFT and TD‐DFT investigation of carbazole and aniline‐based dyes

Sharma,

Sekar

2024

Int J of Quantum Chemistry

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The efficacy of aniline and carbazole‐based sensitizers used in dye‐sensitized solar cells (DSSCs) is correlated with the trends in density functional theory (DFT) based charge transfer (CT) and non‐linear optical (NLO) properties since both DSSC and NLO properties highly rely on CT properties. The aniline‐based donors showed a higher degree of planarity over carbazole‐based donor sensitizers. This improved planarity in aniline‐based sensitizers is attributed to efficient charge transfer and higher dipole moment. The efficient CT within the sensitizers is confirmed with bond‐length alternation (BLA), bond order alternation (BOA), and quinoid character (QC). A direct correlation of band‐gap (EG) with μ, ω, η, and Γ is witnessed. Time‐dependent DFT (TD‐DFT) results of vertical excitation demonstrated similar trends that are observed practically. Indeed, we observed a direct correlation between α and β and the experimentally observed DSSC efficiency. DFT and TD‐DFT methods, linear, employed for computing the CT and linear and DSSC properties as implemented in Gaussian 09. NLO properties were simulated through single‐point polar calculations. B3LYP and PBE1PBE functionals were used for geometry optimization. The linear and NLO properties were determined in various functionals, that is, global hybrid and range‐separated hybrid functionals. A polarizable continuum model (PCM) was used for solvation studies. To understand the realistic picture of the dye@TiO2 cluster, dye bound on TiO2 clusters were optimized using a LANL2DZ basis set specifically for the Ti atom.

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{D}_{\mathrm{COOR}}\approx {D}_{\mathrm{DFT}}-{D}_{\mathrm{HF}},

here, D is a descriptor that stands for terms like total energy, HOMO energy ( E HOMO ), and LUMO energy ( E LUMO ).…”

Section: Electronic and Optical Properties Of Dye Adsorbed Onto Tio2mentioning

confidence: 99%

“…E CORR is an essential parameter since it determines molecular geometry and molecular properties. The E CORR can be calculated as a descriptor by subtracting the energies of the chosen descriptor obtained through the DFT method and the same quantity received by the HF method [115,116]. The equations for calculating the electron correlation descriptors (D CORR ) are given below (Equations ( 15)-( 18)).…”

Section: Electron Correlation Descriptorsmentioning

confidence: 99%