Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Saida Ben Yaghlane"'
Publikováno v:
Frontiers in Astronomy and Space Sciences, Vol 8 (2021)
The thionitroxyl radical (H2NS) isomers are characterized using advanced ab initio methodologies. Computations are done using standard and explicitly correlated coupled cluster, CASSCF and MRCI approaches in conjunction with large basis sets, extrapo
Externí odkaz:
https://doaj.org/article/c380b4f11bfe495eaeb3b9cae807cc90
Autor:
Bilel Mehnen, Saida Ben Yaghlane, Piotr Żuchowski, Dariusz Kędziera, Muneerah Mogren Al-Mogren, Majdi Hochlaf
Publikováno v:
Journal of Molecular Structure. 1288:135784
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::50d43635f92c967fbfcc0130dbe4025f
https://doi.org/10.1016/j.molstruc.2023.135784
https://doi.org/10.1016/j.molstruc.2023.135784
Autor:
Måns Wallner, Mahmoud Jarraya, Emelie Olsson, Veronica Ideböhn, Richard J. Squibb, Saida Ben Yaghlane, Gunnar Nyman, John H.D. Eland, Raimund Feifel, Majdi Hochlaf
Publikováno v:
Science Advances. 8
Molecular oxygen, O 2 , is vital to life on Earth and possibly also on exoplanets. Although the biogenic processes leading to its accumulation in Earth’s atmosphere are well understood, its abiotic origin is still not fully established. Here, we re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::24145fe4342a70f5d9348cd35f3e0e96
https://doi.org/10.1126/sciadv.abq5411
https://doi.org/10.1126/sciadv.abq5411
Autor:
Majdi Hochlaf, Aicha Benabdelkrim, Ridha Ben Said, Saida Ben Yaghlane, Roberto Linguerri, D. Hammoutène, Hassan H. Abdallah, Ala Eddine Tourchi
Publikováno v:
The Journal of Physical Chemistry A. 124:11061-11071
We carried out a theoretical, fully ab initio, investigation of the stable forms of the [H,C,N,O,O] pentatomic molecular system, whose isomers are involved in fundamental combustion and atmospheric processes and are of potential interest for astrophy
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f4b07c09cb5a77e54a733738302a85db
https://doi.org/10.1021/acs.jpca.0c09027
https://doi.org/10.1021/acs.jpca.0c09027
Autor:
Ala Eddine, Tourchi, Aicha, Benabdelkrim, Dalila, Hammoutène, Saida, Ben Yaghlane, Hassan H, Abdallah, Ridha, Ben Said, Roberto, Linguerri, Majdi, Hochlaf
Publikováno v:
The journal of physical chemistry. A. 124(52)
We carried out a theoretical, fully
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::603db93957f4525169d55b044def1891
https://pubmed.ncbi.nlm.nih.gov/33347316
https://pubmed.ncbi.nlm.nih.gov/33347316
Publikováno v:
The journal of physical chemistry. A. 124(43)
We use accurate ab initio methodologies at the Coupled Cluster level to compute the stable forms of AlxOyq+ (x = 1, 2; y = 1, 2; q = 0-3) species for which we derive an accurate set of geometrical and vibrational spectroscopic data. We also determine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b899bb88feea7751a21e26bb2506a49d
https://pubmed.ncbi.nlm.nih.gov/33064483
https://pubmed.ncbi.nlm.nih.gov/33064483
Autor:
Ala Eddine Tourchi, Saida Ben Yaghlane, D. Hammoutène, Roberto Linguerri, Aicha Benabdelkrim, Hassan H. Abdallah, Majdi Hochlaf
Publikováno v:
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, 2020, 22 (30), pp 17052-17061. ⟨10.1039/d0cp02382e⟩
Physical Chemistry Chemical Physics, 2020, 22 (30), pp 17052-17061. ⟨10.1039/d0cp02382e⟩
Sulfenyl thiocyanate compounds, RSSCN, are involved in the human immune system biochemical processes. They are also the routes for the synthesis of complex S-containing species such as polypeptides, or symmetrical (RSSR) and unsymmetrical disulfides
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::804ea9b32d23269149c36971e153c0cc
https://hal.archives-ouvertes.fr/hal-02985971
https://hal.archives-ouvertes.fr/hal-02985971
Publikováno v:
The journal of physical chemistry. A. 123(26)
Using a first-principle methodology, we investigate the stable structures of the nonreactive and reactive clusters formed between Zn
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::6187cc918282352b77f98401741944b9
https://pubmed.ncbi.nlm.nih.gov/31244122
https://pubmed.ncbi.nlm.nih.gov/31244122
Publikováno v:
The Journal of Physical Chemistry A
Using a first-principle methodology, we investigate the stable structures of the nonreactive and reactive clusters formed between Zn2+–triazoles ([Zn2+-Tz]) clusters and CO2 and/or H2O. In sum, we characterized two modes of bonding of [Zn2+-Tz] wit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7063a0964fa74ae073927fe49154a11b
http://cer.ihtm.bg.ac.rs/handle/123456789/3270
http://cer.ihtm.bg.ac.rs/handle/123456789/3270
Autor:
Majdi Hochlaf, Samira Koudjeti, Sihem Azizi, Bilel Mehnen, Ridha Ben Said, Roberto Linguerri, Saida Ben Yaghlane
Publikováno v:
Journal of Quantitative Spectroscopy and Radiative Transfer
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, 250, 11p. ⟨10.1016/j.jqsrt.2020.107000⟩
Journal of Quantitative Spectroscopy and Radiative Transfer, 2020, 250, 11p. ⟨10.1016/j.jqsrt.2020.107000⟩
We applied advanced ab initio treatments and large atomic basis sets to characterize the cesium oxide diatomic molecule (CsO) and its cation (CsO+) and anion (CsO−). We computed the electronic potential energy curves (PECs) of the low-energy states
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e939ce6a4f12f58042aa25f725a11cec
https://doi.org/10.1016/j.jqsrt.2020.107000
https://doi.org/10.1016/j.jqsrt.2020.107000