Zobrazeno 1 - 10 of 33 pro vyhledávání: '"Majda Sekkal‐Rahal"'
1
Akademický článek
Theoretical Study on Non-Linear Optics Properties of Polycyclic Aromatic Hydrocarbons and the Effect of Their Intercalation with Carbon Nanotubes
Autor: Imane Khelladi, Michael Springborg, Ali Rahmouni, Redouane Chadli, Majda Sekkal-Rahal
Publikováno v: Molecules, Vol 28, Iss 1, p 110 (2022)
Results of a theoretical study devoted to comparing NLO (non-linear optics) responses of derivatives of tetracene, isochrysene, and pyrene are reported. The static hyperpolarizability β, the dipole moment μ, the HOMO and LUMO orbitals, and their en
Externí odkaz: https://doaj.org/article/b5eac31ff8c9483badb424b943782756
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2
Akademický článek
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3
Nonlinear optical properties DFT calculations of polyacethylene and copolymers models substituted with aldimines chromophores as side chains
Autor: Fatima‐Zohra Benchehaima, Michael Springborg, Majda Sekkal Rahal
Publikováno v: Journal of Computational Chemistry. 43:1701-1718
Aldimine derivatives chromophores grafted on polyacetylene oligomers were first designed to investigate the nonlinear optical (NLO) response of the resulting materials using CAMB3LYP method. The effects of different factors such as the chain length s
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::002908b9bef4d82a9bf953df7d631532
https://doi.org/10.1002/jcc.26971
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4
DFT evaluation of structural, electronic and variation properties for complex carbohydrates with biological interest
Autor: Khadidja Adjir, Majda Sekkal-Rahal, Michael Springborg
Publikováno v: Journal of Biomolecular Structure and Dynamics. :1-9
The synthetic bicyclic bis(hemiacetals) compounds 1,5-pyranose-9,7-pyranoses, with a structural analogy to the bicyclic monosaccharide Bradyrhizose, have been described here based on a theoretical approach, using DFT calculations with the B3LYP funct
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a6e0bd4470cc280702e947714e84b84
https://doi.org/10.1080/07391102.2022.2099975
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7
Rationalizing aggregate structures with orbital contributions to the exchange-repulsion energy
Autor: Johannes Henrichsmeyer, Michael Thelen, Marc Bröckel, Mariam Fadel, Stefan Behnle, Majda Sekkal Rahal, Reinhold Fink
It is shown that repulsive interactions have a crucial influence on the structure of prototypical non-covalently bonded systems. To explain this, we propose a molecular orbital based model for the exchange-repulsion contribution to the total interact
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6cb2b0904120af16f65d3ab70ba7eaa8
https://doi.org/10.26434/chemrxiv-2022-l60b2
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8
Efficient model photosensitizers based on metallocenyl complexes with thiophene-N = N-pyrimidine as π-conjugated bridge and cyanoacrylate as an anchoring group: a density functional theory study
Autor: Amina C, Berrekhchi-Berrahma, Michael, Springborg, Meijuan, Zhou, Abdelghani, Haddou, Majda Sekkal, Rahal
Publikováno v: Journal of Molecular Modeling. 28
Eight push-pull systems involving containing four transition metals (iron, ruthenium, cobalt, and nickel), metallocenes as donor groups, cyanoacrylate as electron attractor group, and thiophene-N = N- pyrimidine derivatives as π-conjugated bridges w
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ddfaf5be0ef1ffd94511e3eb2641f98
https://doi.org/10.1007/s00894-022-05208-6
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10
Akademický článek
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