Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations

Dellai, Angela; Naim, Carmelo; Cerezo, Javier; Prampolini, Giacomo; Castet, Frédéric

doi:10.1039/d4cp00310a

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp00310a

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Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations

Angela Dellai,

Carmelo Naim,

Javier Cerezo

et al.

Abstract: The second-order nonlinear optical (NLO) responses of a Donor-Acceptor Stenhouse Adduct (DASA) are investigated by using a computational approach combining molec- ular dynamics simulations and density functional theory (DFT) calculations....

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References 79 publications

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Solvent effects on the second harmonic responses of donor–acceptor Stenhouse adducts: from implicit to hybrid solvation models

Dellai,

Krismer,

Prampolini

et al. 2025

Phys. Chem. Chem. Phys.

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Solvent effects on the second harmonic responses of donor–acceptor Stenhouse adducts: from implicit to hybrid solvation models

Dellai,

Krismer,

Prampolini

et al. 2025

Phys. Chem. Chem. Phys.

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Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations

Abstract: The second-order nonlinear optical (NLO) responses of a Donor-Acceptor Stenhouse Adduct (DASA) are investigated by using a computational approach combining molec- ular dynamics simulations and density functional theory (DFT) calculations....

Cited by 1 publication

References 79 publications

Solvent effects on the second harmonic responses of donor–acceptor Stenhouse adducts: from implicit to hybrid solvation models

Solvent effects on the second harmonic responses of donor–acceptor Stenhouse adducts: from implicit to hybrid solvation models

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