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Theoretical study of the NLO responses of some natural and unnatural amino acids used as probe molecules

Autor: Majda Sekkal-Rahal, Michael Springborg, S. N. Derrar, P. Derreumaux

Publikováno v: J. Mol. Model.
J. Mol. Model., 2014, 20 (8), pp.2388. ⟨10.1007/s00894-014-2388-0⟩

The first hyperpolarizabilities β of the natural aromatic amino acids tryptophan and tyrosine have been investigated using several methods and basis sets. Some of the theoretical results obtained were compared to the only experimental hyper-Rayleigh

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::208be58f54da801cd0f4355391c4ae51
https://hal.archives-ouvertes.fr/hal-01498047

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Theoretical study on a series of push-pull molecules grafted on methacrylate copolymers serving for nonlinear optics

Autor: M. Sekkal-Rahal, S. N. Derrar, K. Guemra, P. Derreumaux

Publikováno v: Int. J. Quantum Chem.
Int. J. Quantum Chem., 2012, 112 (15), pp.2735--2742. ⟨10.1002/qua.23299⟩

The B3LYP functional combined with 6-31G(d) basis set have been designated as the most appropriate for structural investigations of a new range of organic conjugated push–pull molecules containing numerous electron donor/acceptor couples in their e

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ac18a8f9632e341ead6fd30b78c9043e
https://hal.archives-ouvertes.fr/hal-01498097

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Harmonic Dynamics of a-D-Lactose in the Crystalline State

Autor: Hicham M Gafour, N Bekhti, M Sekkal Rahal, M Bouterfas, S N Derrar

Publikováno v: Journal of Molecular Imaging & Dynamics.

Vibrational spectra of lactose molecule in the solid-state have been reproduced in the 4000- 50 cm-1. The modified Urey Bradley Shimanouchi force field (mUBSFF) has been employed combined with an intermolecular potential energy function that includes

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::0736538d1c98323790df6b7ee7fe37cd
https://doi.org/10.4172/2155-9937.1000102

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Quantum mechanics study on the nonlinear optical responses of a series of 4-hydroxy, 4'-cyanoazobenzene dimers

Autor: M Sekkal-Rahal, Michael Springborg, S N Derrar

Publikováno v: Journal of Physics: Conference Series. 574:012007

Nonlinear optical (NLO) properties are mainly measured by the first hyperpolarizability β(0) magnitudes. Besides analyzing the NLO behaviours of monomers, dimerization of chromophores has been found of a huge interest for the application in several

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::483276c745cffb9204c22eb33f271cc4
https://doi.org/10.1088/1742-6596/574/1/012007

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