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References from Theoretical insights into the electronic structure and NBO features driving nonlinear optical enhancement in the donor–π–acceptor system of OPPh3py. Local targets link to admitted publications; unresolved targets remain external evidence.
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Triphenylphosphine oxide-derived anolyte for application in nonaqueous redox flow battery
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Diphenyl[2-(2-pyridylaminomethyl)phenyl]phosphine oxide
2010 · External reference
Challenges for density functional theory
10.1021/cr200107z · 2012 · External reference
Optimizing calculations of electronic excitations and relative hyperpolarizabilities of electrooptic chromophores
10.1021/ar5000727 · 2014 · External reference
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10.1039/d5sc09256f · 2026 · External reference
Describing chemical reactivity with frontier molecular orbitalets
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Multi-dipolar chromophores featuring phosphine oxide as joint acceptor: a new strategy toward high-efficiency blue thermally activated delayed fluorescence dyes
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10.1002/jcc.23266 · 2013 · External reference
Application of time-dependent density functional and natural bond orbital theories to the UV-vis absorption spectra of some phenolic compounds
10.1021/acs.jpca.5b05129 · 2015 · External reference
First principles study of electronic and nonlinear optical properties of A-D-π-A and D-A-D-π-A configured compounds containing novel quinoline-carbazole derivatives
10.1039/d0ra02857f · 2020 · External reference
Exploration of linear and third-order nonlinear optical properties for donor-π-linker-acceptor chromophores derived from ATT-2 based non-fullerene molecule
10.1039/d3ra04580c · 2023 · External reference
Exploration of nonlinear optical properties of 4-methyl-4H-1,2,4-triazol-3-yl)thio)-N-phenylpropanamide based derivatives: experimental and DFT approach
10.1038/s41598-024-51788-z · 2024 · External reference
Supporting information: theoretical insights into the electronic structure and NBO features driving nonlinear optical enhancement in the donor–π–acceptor system of OPPh3py
2026 · External reference
In silico screening of ethyl 4-[(E)-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate and some of its derivatives for their NLO activities using DFT
10.1098/rsos.220430 · 2023 · External reference
Frequency and solvent dependence of nonlinear optical properties of molecules
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Electro-optic activity in excess of 1000 pm V−1 achieved via theory-guided organic chromophore design
2021 · External reference
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10.1039/d4nj01849d · 2024 · External reference
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Dielectric dependence of the first molecular hyperpolarizability for electro-optic chromophores
10.1021/jp109870y · 2011 · External reference
Electric-field induced second harmonic generation responses of push–pull polyenic dyes: experimental and theoretical characterizations
10.1039/d3cp00750b · 2023 · External reference
Pursuing the holy grail of thermally activated delayed fluorescence emitters: a molecular strategy for reducing the energy gap and enhancing spin-orbit coupling
10.1039/d5sc00954e · 2025 · External reference
Supplementary material from: Theoretical insights into the electronic structure and NBO features driving nonlinear optical enhancement in the donor–π–acceptor system of OPPh3py
2026 · External reference
