Zobrazeno 1 - 10
of 43
pro vyhledávání: '"Jean Jules Fifen"'
Publikováno v:
Results in Chemistry, Vol 6, Iss , Pp 101168- (2023)
In the present work, we have studied the effects of the implicit solvent on the structural and energetic parameters of Cu2+(MeOH)n=1-8 clusters. Initially, we explored the potential energy surfaces (PESs) obtained in the solution phase using the func
Externí odkaz:
https://doaj.org/article/9e45bb2f462e469792b605843bfec988
Publikováno v:
Polyhedron. 234:116343
Autor:
Victorien Hermann Haiwang Djefoulna, Daouda Abia, Jean Jules Fifen, Mama Nsangou, Nejm-Eddine Jaidane
Publikováno v:
Molecular Physics. 120
We investigated classical and quantum rotational partition functions, rotational energies and rotational entropies for asymmetric-top molecules in a canonical system within a wide range of temperatures under the rigid rotor approximation. We then der
Autor:
Mama Nsangou, Jean Jules Fifen, S. Lahmar, Alhadji Malloum, Tabouli Eric Da-yang, Jeanet Conradie
Publikováno v:
New Journal of Chemistry. 44:3637-3653
We investigated theoretically the structures and relative stabilities of the solvated copper(II) ion in ammonia, Cu2+(NH3)n, n = 1–10. Besides, we reported the temperature dependence of the isomer distribution of the studied clusters. Distances dCu
Autor:
Ousman Boukar, Jean Jules Fifen, Alhadji Malloum, Mama Nsangou, Hassen Ghalila, Jeanet Conradie
Publikováno v:
Journal of Molecular Liquids. 360:119460
Publikováno v:
Journal of Molecular Liquids. 360:119439
Autor:
Awatef Hattab, Zoubeida Dhaouadi, Souad Lahmar, Alhadji Malloum, Jean Jules Fifen, Nino Russo, Marirosa Toscano
Publikováno v:
Journal of Molecular Liquids. 360:119414
Publikováno v:
Journal of Computational Chemistry. 41:21-30
The absolute solvation energies (free energies and enthalpies) of the proton in ammonia are used to compute the pKa of species embedded in ammonia. They are also used to compute the solvation energies of other ions in ammonia. Despite their importanc
Publikováno v:
New Journal of Chemistry. 43:13020-13037
We have revised the structures of neutral water clusters, (H2O)n=2–30, with the affordable M06-2X functional, presenting up to 25 isomers for each cluster size. Besides, relative energies, relative free energies and binding energies of all the inve
Autor:
Zoubeida Dhaouadi, Ousman Boukar, Alhadji Malloum, Jeanet Conradie, Jean Jules Fifen, Hassen Ghalila
Publikováno v:
New Journal of Chemistry. 43:9902-9915
Iron plays a key role in the evolution of living systems and so it is an essential element in a wide range of biological phenomena, energy transduction mechanisms, and oxygen carriers. In this work, we investigated various isomers of the Fe2+(NH3)n=1