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Pyrazolo[1,5-a][1,3,5]triazin-2-thioxo-4-ones derivatives as thymidine phosphorylase inhibitors: Structure, drug-like calculations and quantitative structure-activity relationships (QSAR) modeling

Autor: Marwa Manachou, Salah Belaidi, Zineb Almi, Salima Boughdiri, Zied Gouid, Majdi Hochlaf

Publikováno v: Journal of Molecular Structure
Journal of Molecular Structure, 2020, 1199, 22p. ⟨10.1016/j.molstruc.2019.127027⟩

After benchmarks on pyrazolo[1,5-a][1,3,5]triazin-2-thioxo-4-ones, we carried out B3LYP density functional theory computations on the structure and vibrational spectroscopy of a series of twenty-one of its derivatives exhibiting various extent of inh

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::59e7f0af246cd8a3cda7ed47c69a11e5
https://hal.archives-ouvertes.fr/hal-02974009

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Isomer-sensitive characterization of low temperature oxidation reaction products by coupling a jet-stirred reactor to an electron/ion coincidence spectrometer: case of n-pentane

Autor: Pilippe Arnoux, Guillaume Vanhove, Jérémy Bourgalais, Zied Gouid, Olivier Herbinet, Laurent Nahon, Luc-Sy Tran, Gustavo A. Garcia, Zhandong Wang, Frédérique Battin-Leclerc, Majdi Hochlaf

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, Phys. Chem. Chem. Phys., 2020 (22), pp.1222-1241. ⟨10.1039/C9CP04992D⟩
Physical Chemistry Chemical Physics, 2020, 22, pp.1222-1241. ⟨10.1039/C9CP04992D⟩
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2020, 22, pp.1222-1241. ⟨10.1039/C9CP04992D⟩

Through the use of tunable vacuum ultraviolet light generated by the DESIRS VUV synchrotron beamline, a jet-stirred reactor was coupled for the first time to an advanced photoionization mass spectrometer based upon a double imaging PhotoElectron Phot

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::13c28a11d0526b4f11fc10e355483e14
https://hal.univ-lorraine.fr/hal-02403856

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Synthesis, characterization, structures, and DFT study of zinc(II) complexes with tributylphosphine chalcogenides

Autor: Cameron L. Carpenter-Warren, M. T. Ben Dhia, M. A. K. Sanhoury, J. Derek Woollins, Salima Boughdiri, Zied Gouid, Alexandra M. Z. Slawin, R. Ben Said

Publikováno v: Journal of Coordination Chemistry. 70:3859-3870

The authors are grateful to the Tunisian Ministry of High Education and Scientific Research for financial support (LR99ES14) of this research. Four new zinc(II) complexes of the type [ZnCl2(n-Bu3PE)2] (E = O ( 1 ), S ( 2 ), Se ( 3 ) or Te ( 4 )) have

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6fd6174ab2569c7912a4b78d1066515d
https://doi.org/10.1080/00958972.2017.1416357

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Energetics and ionization dynamics of two diarylketone molecules: benzophenone and fluorenone

Autor: Marc-André Gaveau, Benoît Soep, Jean-Michel Mestdagh, Majdi Hochlaf, M. Briant, Anja Röder, Zied Gouid, Lionel Poisson, Barbara K. Cunha de Miranda

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (26), pp.14453-14464. ⟨10.1039/C9CP02385B⟩
Physical Chemistry Chemical Physics, 2019, 21 (26), pp.14453-14464. ⟨10.1039/C9CP02385B⟩

International audience; Single photon ionization and subsequent unimolecular ion decomposition were studied on jet-cooled benzophenone and fluorenone separately, using VUV synchrotron radiation in a photoion/photoelectron coincidence setup. Slow Phot

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c2e0716117f6db4edd2c8091d373103
https://hal-cea.archives-ouvertes.fr/cea-02278503

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Photoionization and dissociative photoionization of propynal in the gas phase: theory and experiment

Autor: Zied Gouid, Jean-Claude Guillemin, Mohammad Esmaïl Alikhani, Imene Derbali, Marie-Claire Gazeau, Majdi Hochlaf, Helgi Rafn Hrodmarsson, Emilie-Laure Zins, Martin Schwell

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (26), pp.14053-14062. ⟨10.1039/C8CP06751A⟩
Physical Chemistry Chemical Physics, 2019, 21 (26), pp.14053-14062. ⟨10.1039/C8CP06751A⟩
SUM 2019 "Colloque des Utilisateurs de SOLEIL"
SUM 2019 "Colloque des Utilisateurs de SOLEIL", Jan 2019, Gif-sur-Yvette, France

International audience; Propynal (HCCCHO) is a complex organic compound (COM) of astrochemical and astrobiological interest. We present a combined theoretical and experimental investigation on the single photon ionization of gas-phase propynal, in th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4e3f50100651d722209af4ee58903e09
https://hal-univ-rennes1.archives-ouvertes.fr/hal-02095692/document

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Single photon ionization of methyl isocyanide and the subsequent unimolecular decomposition of its cation experiment and theory

Autor: Martin Schwell, Marie-Claire Gazeau, A. Bellili, Yves Bénilan, Zied Gouid, Jean-Claude Guillemin, Nicolas Fray, Majdi Hochlaf

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21 (47), pp.26017-26026. ⟨10.1039/c9cp04310a⟩
Physical Chemistry Chemical Physics, 2019, 21 (47), pp.26017-26026. ⟨10.1039/c9cp04310a⟩

International audience; Methyl isocyanide, CH3NC, is a key compound in astrochemistry and astrobiology. A combined theoretical and experimental investigation of the single photon ionization of gas phase methyl isocyanide and its fragmentation pathway

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4fb33783b035d2321dc1ce10a8013ee1
https://hal-univ-rennes1.archives-ouvertes.fr/hal-02364871

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DFT study of optical and electronic properties of anthracene containing PPE-PPVs

Autor: Samir Romdhane, Daniel A. M. Egbe, Zied Gouid, M. Mbarek, R. Ben Said, Habib Bouchriha, E. Hleli, M. Guesmi, C. Ulbricsht

Publikováno v: Journal of Physics and Chemistry of Solids. 136:109157

Using density functional theory (DFT), we investigate the optoelectronic properties of anthracene-containing poly (p-phenylene-ethynylene)-alt-poly (p-phenylene-vinylene) s (AnE-PVs). On the basis of a simplified AnE-PV polymer model, molecular orbit

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1f1f8ab785f734fd005cb3812cae2e1c
https://doi.org/10.1016/j.jpcs.2019.109157

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Insights into the bonding between tributylphosphine chalcogenides and zinc(II)

Autor: Zied Gouid, Muthuramalingam Prakash, Majdi Hochlaf, Ridha Ben Said, Roberto Linguerri, Salima Boughdiri, M. A. K. Sanhoury

Publikováno v: Theoretical Chemistry Accounts. 137

We present a first-principles systematic study on the bonding and structure of the complexes between zinc(II) chloride and tributylphosphine chalcogenides, n-Bu3PE (E = O, S, Se). These investigations are carried out within the framework of the densi

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9032cb3890f4bec784eb7ddfe82c1630
https://doi.org/10.1007/s00214-018-2245-9

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Chemistry deriving from OOQOOH radicals in alkane low-temperature oxidation: A first combined theoretical and electron-ion coincidence mass spectrometry study

Autor: Jérémy Bourgalais, Gustavo García, Guillaume Vanhove, Olivier Herbinet, Frédérique Battin-Leclerc, Majdi Hochlaf, Philippe Arnoux, Zhandong Wang, Luc-Sy Tran, Laurent Nahon, Zied Gouid

Publikováno v: Proceedings of the Combustion Institute
Proceedings of the Combustion Institute, 2021, 38 (1), pp.309-319. ⟨10.1016/j.proci.2020.06.159⟩
Proceedings of the Combustion Institute, Elsevier, 2021, 38 (1), pp.309-319. ⟨10.1016/j.proci.2020.06.159⟩

International audience; While there is consensus on the fact that OOQOOH radicals, produced by two oxygen additions from alkyl radicals, are the heart of the low-temperature oxidation of alkanes, the determination of the isomeric distribution and the

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1d4c496ff4536badc5ab63c4452a6188

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