Concepedia

Influence of End-Capped Modifications in the Nonlinear Optical Amplitude of Nonfullerene-Based Chromophores with a D−π–A Architecture: A DFT/TDDFT Study

Muhammad Khalid, Maryam Zafar, Shabbir Hussain, Muhammad Adnan Asghar, Rasheed Ahmad Khera, Muhammad Imran, Frage Abookleesh, Muhammad Akram, Aman Ullah

ACS Omega · 2022 · 56 citations · 67 references

DOIFull text

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Concepts

Abstract

. This theoretical framework reveals that structural customization with different acceptor units plays a significant role in obtaining attractive NLO materials for optoelectronic applications.

References

67

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

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Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

Marcus D. Hanwell, Donald Curtis, David Lonie et al. · Journal of Cheminformatics · 2012 · 10.4K citations · Full text

, , +12

Absolute hardness: companion parameter to absolute electronegativity

Robert G. Parr, Ralph G. Pearson · Journal of the American Chemical Society · 1983 · 7.8K citations

, , +6

Electronegativity: The density functional viewpoint

Robert G. Parr, Robert A. Donnelly, Mel Levy et al. · The Journal of Chemical Physics · 1978 · 3.4K citations

, , +12

Role of Frontier Orbitals in Chemical Reactions

Kenichi Fukui · Science · 1982 · 2.7K citations

, , +13