Combining quantum mechanics and machine-learning calculations for anharmonic corrections to vibrational frequencies

Autor: Julien Lam, S. N. Abdul-Al, Abdul-Rahman Allouche

Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (3), pp.1681-1689. ⟨10.1021/acs.jctc.9b00964⟩

International audience; Several methods are available to compute the anharmonicity in semirigid molecules. However, such methods are not yet routinely employed because of their high computational cost, especially for large molecules. The potential en

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2fef4c4b59d29c8f1cb60fd48c3c5ba2
http://arxiv.org/abs/1909.12661

Electronic Structure of the Cesium Oxide Molecule CsO

Autor: S. N. Abdul-Al, Diana Kaeen, Mahmoud Korek

Publikováno v: Journal of Modern Physics. :1889-1894

Adiabatic potential energy curves of 12 doublet and quartet lowest spinless electronic states of the molecule CsO have been investigated via ab initio CASSCF and MRCI (doublet and quartet excitations with Davidson correction) calculations. The spectr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::abcd6169f21ffacba0dcf26299812074
https://doi.org/10.4236/jmp.2015.613194

Electronic structure, rovibrational, and dipole moment calculations for the AsCl molecule

Autor: S. N. Abdul-Al, Khaled A. Mourad, Mahmoud Korek

Publikováno v: Journal of Molecular Modeling. 22

The potential energy curves of the 19 lowest-lying singlet and triplet electronic states in the (2S+1)Λ((+/-)) representation of the AsCl molecule have been investigated using the complete active space self-consistent field (CASSCF) with multirefere

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::397761152ef27cae0a7ce3a3e9d9d5bb
https://doi.org/10.1007/s00894-016-2908-1

Ab initio calculations of the ground and excited states of the ZrN molecule including spin-orbit effects

Autor: S. N. Abdul-Al, Ayman Farhat

Publikováno v: Journal of computational chemistry. 36(16)

The electronic structures with spin-orbit effects of the zirconium nitride ZrN molecule are investigated by the methods of multireference single and double configuration interaction. The potential energy curves are calculated along with the spectrosc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::167c5b66f3c7c216d5f1f20897331bb9
https://pubmed.ncbi.nlm.nih.gov/25899865

Electronic structure with spin orbit calculations of the low-lying electronic states of the molecule YS

Autor: S. N. Abdul-Al, Miguel A. L. Marques, Mahmoud Korek, A. Farhat

Publikováno v: Chemical Physics
Chemical Physics, Elsevier, 2013, 412, pp.109-116. ⟨10.1016/j.chemphys.2012.12.011⟩

An ab initio calculation (single and double excitation plus Davidson correction) have been performed for the molecule Yttrium monosulfide YS. The potential energy curves of 55 electronic states in the representation Ω (±) , including the spin–orb

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de53412597d587592db2ae2ab19657c9
https://hal.archives-ouvertes.fr/hal-03146791