Journal ArticleDOI
Tunable linear and nonlinear optical properties of chromophores containing 3,7-(di)vinylquinoxalinone core by modification of receptors moieties
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In this paper, two methods of the Hellmanne-Feynman theorem and the McRae equation were used to estimate the difference of the dipole moment between the excited state and the ground state.About:
This article is published in Optical Materials.The article was published on 2020-01-01. It has received 16 citations till now. The article focuses on the topics: Hyperpolarizability & Polarizability.read more
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Enhanced photoelectric and photocatalysis performances of quinacridone derivatives by forming D-π-A-A structure
TL;DR: In this article, five D-π-A-A type of heterocyclic polycyclic aromatic hydrocarbons (hetero-PAHs) organic molecules with quinacridone (QA) derivatives as the core bridge connected with different donor groups of triarylamine (T), indoline derivative (W), and carbazole (K) and the auxiliary acceptor groups benzobisthiadiazole (B) and furan (F) have been designed.
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Review of NLOphoric azo dyes – Developments in hyperpolarizabilities in last two decades
TL;DR: In this paper, a review gathers the hyperpolarizabilities of monomeric azo dyes studied by various analytical techniques -electric-field-induced second-harmonic generation (EFISHG), hyper-Rayleigh scattering (HRS), Z-scan technique, solvatochromic method, and density functional theory (DFT).
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Enhancement of one- and two-photon absorption and visualization of intramolecular charge transfer of pyrenyl-contained derivatives.
TL;DR: To further improve the pyrenyl-contained derivatives two-photon absorption (TPA) and third-order nonlinear optical (NLO) properties, three steps of optimization are employed based on experimental molecule PCVS-B: heteroatomic substitution, exchanging the position of double bonds and adding a branch.
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Modeling the Conformational Preference, Spectral Analysis and Other Quantum Mechanical Studies on Three Bioactive Aminobenzoate Derivatives and Their SERS Active Graphene Complexes
TL;DR: In this article, three aminobenzoate derivatives, benzocaine (B1), butamben (B2), and n-pentyl 4-aminobenzzoate (B3), were analyzed for structural, nonlinear optical, electronic and biological properties.
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Efficient strategies for improving the performance of EDOT derivatives and TPA derivatives-based hole transport materials for perovskite solar cells
TL;DR: In this article, a carboxyl group on the 3,4-ethylenedioxythiophene (EDOT) derivatives and replacing the OCH3 (-OMe) groups on the Triphenylamine (TPA) derivatives to -N(CH3)2 groups were introduced to improve the performance of hole transport materials.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Inhomogeneous Electron Gas
P. C. Hohenberg,Walter Kohn +1 more
TL;DR: In this article, the ground state of an interacting electron gas in an external potential was investigated and it was proved that there exists a universal functional of the density, called F[n(mathrm{r})], independent of the potential of the electron gas.
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Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.