Zobrazeno 1 - 10
of 82
pro vyhledávání: '"D, Ben Abdallah"'
Publikováno v:
Monthly Notices of the Royal Astronomical Society. 521:4162-4172
We generated new 3D-potential energy surfaces (3D-PESs) for the cis-HONO–He and trans-HONO–He weakly bound complexes along the intermonomer coordinates. We used the explicitly correlated Coupled Clusters with single, double, and perturbative trip
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5ba612b0a97a2458a28abc0ee98bb7e7
https://doi.org/10.1093/mnras/stad797
https://doi.org/10.1093/mnras/stad797
Publikováno v:
Monthly Notices of the Royal Astronomical Society. 503:2902-2912
Protonated cyanoacetylene, HC3NH+, is detected in astrophysical media, where it plays a key role as an intermediate in the chemistries of HCN/HNC and of cyanopolyynes. We first generated a potential energy surface (PES) describing the intermonomer in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4a11b3085aecbb1283010f10ffbc711b
https://doi.org/10.1093/mnras/stab450
https://doi.org/10.1093/mnras/stab450
Akademický článek
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Publikováno v:
Monthly Notices of the Royal Astronomical Society. 489:4322-4328
Cyanides/isocyanides are the most common metal-containing molecules in interstellar medium. In this work, quantum scattering calculations were carried out to determine the rotational (de-)excitation cross-sections of the most stable form of the sodiu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4a2bf08b61bfc4b311e5848b2103ab0f
https://doi.org/10.1093/mnras/stz2468
https://doi.org/10.1093/mnras/stz2468
Gold with +4 oxidation state compounds: mass spectrometric and theoretical characterization of AuO2+
Autor:
Majdi Hochlaf, S Dhaif Allah Al Harbi, D. Ben Abdallah, Roberto Linguerri, B Mehnen, A. Elmarghany, M. Mogren Al Mogren
Publikováno v:
Physical Chemistry Chemical Physics. 21:16120-16126
Using an ab initio methodology and mass spectrometric study we identify AuO2+ as a metastable species in the gas phase. This represents the first characterization of a gas phase compound of gold with the oxidation state +4. Computations show that thi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f1ccd8d0259c02339b5b6abe3d4d02e5
https://doi.org/10.1039/c9cp03295a
https://doi.org/10.1039/c9cp03295a
Autor:
Majdi Hochlaf, D. Ben Abdallah, Nejm-Eddine Jaidane, H. Hendaoui, Roberto Linguerri, M. Mogren Al Mogren, S. Almenia, A. Elmarghany
Publikováno v:
Chemical Physics. 517:113-118
Using ab initio configuration interaction methodologies, we compute the potentials of the doubly and triply charged vanadium nitride. By performing benchmark calculations, we show that the 4s and 3d AOs are enough for the accurate description of VN m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f0e8afeb63757b5f4d23c16ab8c99167
https://doi.org/10.1016/j.chemphys.2018.10.011
https://doi.org/10.1016/j.chemphys.2018.10.011
Publikováno v:
The Journal of chemical physics. 154(9)
A new 3D-potential energy surface (3D-PES) for the weakly bound CH
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::3b60176de95f97e947130f921faa81d7
https://pubmed.ncbi.nlm.nih.gov/33685174
https://pubmed.ncbi.nlm.nih.gov/33685174
Publikováno v:
Theoretical Chemistry Accounts. 140
In this work, we generated the two-dimensional potential energy surface (2D-PES) of the l-NaNC–He van der Waals interacting system. The electronic computations are done at the CCSD(T)-F12/aug-cc-pVTZ level. This 2D-PES exhibits a unique shallow min
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4661204ad8183054c68165c963a48d71
https://doi.org/10.1007/s00214-020-02704-x
https://doi.org/10.1007/s00214-020-02704-x
Autor:
S, Dhaif Allah Al Harbi, M Mogren, Al Mogren, A, Elmarghany, D, Ben Abdallah, B, Mehnen, R, Linguerri, M, Hochlaf
Publikováno v:
Physical chemistry chemical physics : PCCP. 21(29)
Using an ab initio methodology and mass spectrometric study we identify AuO2+ as a metastable species in the gas phase. This represents the first characterization of a gas phase compound of gold with the oxidation state +4. Computations show that thi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::17f4def341386290187a13806a704465
https://pubmed.ncbi.nlm.nih.gov/31290871
https://pubmed.ncbi.nlm.nih.gov/31290871
Publikováno v:
The Journal of Chemical Physics. 154:094304
A new 3D-potential energy surface (3D-PES) for the weakly bound CH3Cl-He complex is mapped in Jacobi coordinates. Electronic structure calculations are performed using the explicitly correlated coupled clusters with single, double, and perturbative t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c675a82af378cc79068a97652146e293
https://doi.org/10.1063/5.0038677
https://doi.org/10.1063/5.0038677