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Article ; Online: Inelastic scattering dynamics of ortho and para hydronium ions, o-H

El Hanini, Houda / Najar, Faouzi / Naouai, Manel / Jaidane, Nejm-Eddine

Physical chemistry chemical physics : PCCP

2019 Volume 21, Issue 22, Page(s) 11705–11713

Abstract: The hydronium ion, H3O+, presents a crucial key to understanding the chemistry of the interstellar clouds where it has been frequently observed. The present paper is devoted to studying the inelastic scattering of both forms of the hydronium ion, o-H3O+ ... ...

Abstract	The hydronium ion, H3O+, presents a crucial key to understanding the chemistry of the interstellar clouds where it has been frequently observed. The present paper is devoted to studying the inelastic scattering of both forms of the hydronium ion, o-H3O+ and p-H3O+, by helium atoms. The interaction potential between H3O+ and He was mapped in Jacobi coordinates leading to a new three dimensional potential energy surface (3D-PES) at the CCSD(T)/aug-cc-pVQZ+BF (CCSD(T)/AVQZ+BF) level of theory. Close coupling treatment was used to obtain rotational cross-sections for both o-H3O+ and p-H3O+ involving 9 rotational states in each case. The cross-sections were computed from energy thresholds up to 500 cm-1 for o-H3O+ and up to 300 cm-1 for p-H3O+, in order to generate rotational rate coefficients for the kinetic temperature range 5-50 K for both forms. The use of the present rates are viewed to be a good tool to estimate hydronium abundance.
Language	English
Publishing date	2019-06-02
Publishing country	England
Document type	Journal Article
ZDB-ID	1476244-4
ISSN	1463-9084 ; 1463-9076
ISSN (online)	1463-9084
ISSN	1463-9076
DOI	10.1039/c9cp01889a
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: van der Waals interaction of HNCO and H

Sahnoun, Emna / Wiesenfeld, Laurent / Hammami, Kamel / Jaidane, Nejmeddine

The journal of physical chemistry. A

2018 Volume 122, Issue 11, Page(s) 3004–3012

Abstract: ... rates colliding with H ...

Abstract	Isocyanic acid (HNCO) is the most stable of all its isomers; it has been observed repeatedly in many different conditions of the Interstellar Media, and its chemistry is poorly known. To quantitatively estimate the abundance of HNCO with respect to other organic molecules, we compute its rotational quenching rates colliding with H
Language	English
Publishing date	2018-03-22
Publishing country	United States
Document type	Journal Article
ISSN	1520-5215
ISSN (online)	1520-5215
DOI	10.1021/acs.jpca.8b00150
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Article ; Online: Rotational Excitation of the OH(+) Radical by Collision with H at Low Temperature.

Stoecklin, T / Gannouni, M A / Jaidane, N E / Halvick, P / Hochlaf, M

The journal of physical chemistry. A

2015 Volume 119, Issue 51, Page(s) 12599–12606

Abstract: ... by collisions with H((2)S) is presented. The two lowest potential energy surfaces of doublet and quadruplet spin ...

Abstract	A ro-vibrationally inelastic close coupling study of the rotational excitation of OH(+)(X(3)Σ(-)) by collisions with H((2)S) is presented. The two lowest potential energy surfaces of doublet and quadruplet spin multiplicity are involved. The former is the one we developed recently, and the latter is a modified version of the quadruplet surface of Martinez et al. to include the long-range charge-induced-dipole potential. The details of the modification of this surface are presented as well as the comparison of the rotational excitation resulting from collisions with hydrogen on these two surfaces. The effect of the coupling between vibration and rotation on the rotational excitation rate is also discussed, as the potential well depth of the doublet surface is quite large and allows the coupling between many vibrational channels of OH(+). As the hydrogen exchange reaction can occur for both potential energy surfaces, we discuss the reliability of the approximation made by the calculation of the cross sections with a quantum dynamics limited to the inelastic process. The relative importance of the collisions on the doublet or quadruplet surface within a given rotational transition is also discussed.
Language	English
Publishing date	2015-12-24
Publishing country	United States
Document type	Journal Article
ISSN	1520-5215
ISSN (online)	1520-5215
DOI	10.1021/acs.jpca.5b09607
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Article ; Online: Structures and spectroscopy of medium size protonated ammonia clusters at different temperatures, H

Malloum, Alhadji / Fifen, Jean Jules / Dhaouadi, Zoubeida / Nana Engo, Serge Guy / Jaidane, Nejm-Eddine

The Journal of chemical physics

2017 Volume 146, Issue 4, Page(s) 44305

Abstract: Structures of protonated ammonia clusters (H ...

Abstract	Structures of protonated ammonia clusters (H
Language	English
Publishing date	2017-01-28
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/1.4974179
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Article ; Online: Accurate global potential energy surface for the H + OH+ collision.

Gannouni, M A / Jaidane, N E / Halvick, P / Stoecklin, T / Hochlaf, M

The Journal of chemical physics

2014 Volume 140, Issue 18, Page(s) 184306

Abstract: ... region and the long ranges close to the H + OH(+)(X(3)Σ(-)), the O + H2(+)(X(2)Σg(+)), and the hydrogen ...

Abstract	We mapped the global three-dimensional potential energy surface (3D-PES) of the water cation at the MRCI/aug-cc-pV5Z including the basis set superposition (BSSE) correction. This PES covers the molecular region and the long ranges close to the H + OH(+)(X(3)Σ(-)), the O + H2(+)(X(2)Σg(+)), and the hydrogen exchange channels. The quality of the PES is checked after comparison to previous experimental and theoretical results of the spectroscopic constants of H2O(+)(X(2)B1) and of the diatomic fragments, the vibronic spectrum, the dissociation energy, and the barrier to linearity for H2O(+)(X(2)B1). Our data nicely approach those measured and computed previously. The long range parts reproduce quite well the diatomic potentials. In whole, a good agreement is found, which validates our 3D-PES.
Language	English
Publishing date	2014-05-14
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/1.4872329
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Article ; Online: Characterization and reactivity of the weakly bound complexes of the [H, N, S](-) anionic system with astrophysical and biological implications.

Trabelsi, T / Ajili, Y / Ben Yaghlane, S / Jaidane, N-E / Mogren Al-Mogren, M / Francisco, J S / Hochlaf, M

The Journal of chemical physics

2015 Volume 143, Issue 3, Page(s) 34303

Abstract: ... process and that the long range parts of the PESs correlating to the SH(-) + N, SN(-) + H, SN + H(-), NH ... anionic complexes that can be formed after cold collisions between SN(-) and H or SH(-) and N ...

Abstract	We investigate the lowest electronic states of doublet and quartet spin multiplicity states of HNS(-) and HSN(-) together with their parent neutral triatomic molecules. Computations were performed using highly accurate ab initio methods with a large basis set. One-dimensional cuts of the full-dimensional potential energy surfaces (PESs) along the interatomic distances and bending angle are presented for each isomer. Results show that the ground anionic states are stable with respect to the electron detachment process and that the long range parts of the PESs correlating to the SH(-) + N, SN(-) + H, SN + H(-), NH + S(-), and NH(-) + S are bound. In addition, we predict the existence of long-lived weakly bound anionic complexes that can be formed after cold collisions between SN(-) and H or SH(-) and N. The implications for the reactivity of these species are discussed; specifically, it is shown that the reactions involving SH(-), SN(-), and NH(-) lead either to the formation of HNS(-) or HSN(-) in their electronic ground states or to autodetachment processes. Thus, providing an explanation for why the anions, SH(-), SN(-), and NH(-), have limiting detectability in astrophysical media despite the observation of their corresponding neutral species. In a biological context, we suggest that HSN(-) and HNS(-) should be incorporated into H2S-assisted heme-catalyzed reduction mechanism of nitrites in vivo.
MeSH term(s)	Anions/chemistry ; Astronomical Phenomena ; Catalysis ; Electrons ; Heme/chemistry ; Hydrogen/chemistry ; Nitrites/chemistry ; Nitrogen/chemistry ; Spectrum Analysis ; Sulfur/chemistry
Chemical Substances	Anions ; Nitrites ; Heme (42VZT0U6YR) ; Sulfur (70FD1KFU70) ; Hydrogen (7YNJ3PO35Z) ; Nitrogen (N762921K75)
Language	English
Publishing date	2015-07-21
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/1.4926941
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Article: Vers une meilleure compréhension de la relation entre entérovirus et diabète de type 1.

Jaïdane, H / Goffard, A / Gharbi, J / Hober, D

Virologie (Montrouge, France)

2022 Volume 12, Issue 3, Page(s) 187–200

Abstract: Environmental factors, especially viruses, are involved in the initiation or the acceleration of type 1 diabetes (T1D) pathogenesis. Epidemiological data strongly suggest that enteroviruses, like coxsackievirus B4 (CV-B4), can be associated with T1D. It ... ...

Title translation	Relationship between enteroviruses and diabetes.
Abstract	Environmental factors, especially viruses, are involved in the initiation or the acceleration of type 1 diabetes (T1D) pathogenesis. Epidemiological data strongly suggest that enteroviruses, like coxsackievirus B4 (CV-B4), can be associated with T1D. It has been demonstrated that enterovirus infections were significantly more prevalent in at risk individuals, such as siblings of diabetic patients, when they developed anti-b cells autoantibodies or T1D, and in recently diagnosed diabetic patients, compared with control subjects. The isolation of CV-B4 from the pancreas of diabetic patients strengthened the hypothesis of a relationship between the virus and the disease. Studies performed in vitro and in vivo in animal models helped in discovering mechanisms of the infection of pancreas and other tissues, able to play a role in the pathogenesis of T1D. Interestingly, it cannot be excluded that enteroviruses behave as half-devil half-angel since experimental studies suggest that, in certain conditions, these agents would be able to protect individuals against the disease.
Language	French
Publishing date	2022-09-21
Publishing country	France
Document type	English Abstract ; Journal Article
ZDB-ID	2118387-9
ISSN	1950-6961 ; 1267-8694
ISSN (online)	1950-6961
ISSN	1267-8694
DOI	10.1684/12-3.2011.11043
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Article ; Online: Rotationally inelastic collisions of methinoposphide (HCP) with para-H(2) at low temperature.

Hammami, K / Nkem, C / Owono Owono, L C / Jaidane, N / Ben Lakhdar, Z

The Journal of chemical physics

2008 Volume 129, Issue 20, Page(s) 204305

Abstract: The interaction potential energy surface of the methinoposphide (HCP)-H(2) complex is calculated ... at the ab initio coupled-cluster level of theory with an aug-cc-pVTZ Gaussian basis set. The [H-C] and [C-P ...

Abstract	The interaction potential energy surface of the methinoposphide (HCP)-H(2) complex is calculated at the ab initio coupled-cluster level of theory with an aug-cc-pVTZ Gaussian basis set. The [H-C] and [C-P] bond lengths of HCP are set to their values at the linear equilibrium ground vibrational level of the molecule. The calculated interaction energy presents two minima located 106.3 and 67.6 cm(-1) below the HCP+H(2) dissociation limit. Using the interaction potential obtained, we have computed collision excitation cross sections in the close-coupling approach and downward rate coefficients at low temperature, i.e., T<or=70 K. These quantities are significantly magnified in comparison with their counterparts for the HCP-He collisions. It is shown that there is a propensity toward DeltaJ=1 transitions.<br />
Language	English
Publishing date	2008-11-28
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/1.3009268
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Article ; Online: Rotational excitation and de-excitation of C(2)(X 1Sigma(g)+) by para-H(2)(j = 0).

Najar, F / Ben Abdallah, D / Jaidane, N / Ben Lakhdar, Z / Chambaud, G / Hochlaf, M

The Journal of chemical physics

2009 Volume 130, Issue 20, Page(s) 204305

Abstract: For the van der Waals C(2)(X (1)Sigma(g)(+))-H(2) molecular system, we generated a new ab initio ...

Abstract	For the van der Waals C(2)(X (1)Sigma(g)(+))-H(2) molecular system, we generated a new ab initio potential energy surface (PES). We mapped this PES at the multireference internally contracted configuration-interaction method including the Davidson correction together with a large diffuse basis set. Then, we incorporated our PES into quantum scattering calculations at the close coupling and infinite order sudden approximation methods to cover collision energies ranging from 0.1 up to 4000 cm(-1). After Boltzmann thermal averaging, rate coefficients for temperatures of up to 1000 K are deduced. Discrepancies between our new rates and those computed previously are noticed. This should induce deviations in astrophysical modeling.
Language	English
Publishing date	2009-05-28
Publishing country	United States
Document type	Journal Article
ZDB-ID	3113-6
ISSN	1089-7690 ; 0021-9606
ISSN (online)	1089-7690
ISSN	0021-9606
DOI	10.1063/1.3137583
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Article: Inflammatory breast cancer: As surgical oncologists, what can we do?

Bouzaiene, Hatem / Saadallah, Fatma / Bouaziz, Hanen / Jaidane, Olfa / Ben Hassouna, Jamel / Dhieb, Tarak / Rahal, Khaled

International review of cell and molecular biology

2024 Volume 384, Page(s) 113–124

Abstract: Breast cancer surgery is the primary treatment for early-stage breast cancer. However, inflammatory breast cancer (IBC), with its specific presentation characterized by skin invasion, is unfit for primary surgery. According to the different guidelines, ... ...

Abstract	Breast cancer surgery is the primary treatment for early-stage breast cancer. However, inflammatory breast cancer (IBC), with its specific presentation characterized by skin invasion, is unfit for primary surgery. According to the different guidelines, the management of IBC is trimodal with the coordination of oncologists, surgeons, and radiation therapists. Advances in breast cancer imaging and the development of more targeted therapies make new challenges for this aggressive cancer. This chapter aims to provide an update on the role of surgery in IBC. Radical surgery is still considered the standard surgical treatment in IBC. Some authors suggest a conservative surgery in patients with a clinical response to chemotherapy without affecting survival. For lymph node surgery, the sentinel lymph node biopsy (SLNB) is not feasible in IBC patients, according to the existing studies. However, prospective studies on SLNB are needed to verify its reliability after chemotherapy for a specific group of patients. In the metastatic IBC, surgery can be considered if there is a good response after chemotherapy or for uncontrolled symptoms. Existing studies showed that surgery may impact survival for these patients. Prospective studies are mandatory to optimize IBC management, considering factors such as tumor's molecular profile.
MeSH term(s)	Humans ; Female ; Inflammatory Breast Neoplasms/drug therapy ; Inflammatory Breast Neoplasms/surgery ; Breast Neoplasms/drug therapy ; Breast Neoplasms/surgery ; Prospective Studies ; Reproducibility of Results ; Sentinel Lymph Node Biopsy ; Oncologists
Language	English
Publishing date	2024-03-28
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	2427220-6
ISSN	1937-6448 ; 0074-7696
ISSN	1937-6448 ; 0074-7696
DOI	10.1016/bs.ircmb.2024.02.004
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