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In the human body, free radicals or reactive oxygen species (ROS) can be generated excessively and lead thereafter to many diseases. However, it was proved that 3,4-dihydroxyphenylpyruvic acid… (More)
Modelling of molecular emission spectra from interstellar clouds requires the calculation of rate coefficients for (de-)excitation by collisions with the most abundant species. We calculate rate… (More)
The distinction of concerted proton-coupled electron transfer (CPCET) from sequential one as well as proton transfer-electron transfer (PT-ET) from electron transfer-proton transfer (ET-PT) in the… (More)
- Luc Calvin Owono Owono, Dorra Ben Abdallah, N. Jaidane, Zohra Ben Lakhdar
- The Journal of chemical physics
- 2008
Ab initio transition dipole moments between states of the triplet manifold of NH radical are determined at the complete active space self-consistent field, followed by the internally contracted… (More)
- Alhadji Malloum, Jean Jules Fifen, Zoubeida Dhaouadi, Serge Guy Nana Engo, N. Jaidane
- The Journal of chemical physics
- 2017
Structures of protonated ammonia clusters (H+(NH3)n) are very important for the determination of pKa's and solvation energies of the proton in ammonia. In this work, their structures were… (More)
- Alhadji Malloum, Jean Jules Fifen, Zoubeida Dhaouadi, Serge Guy Nana Engo, N. Jaidane
- Physical chemistry chemical physics : PCCP
- 2016
The accurate determination of the solvation energies of a proton in ammonia is based on the precise knowledge of the structures of neutral and protonated ammonia clusters. In this work, we have… (More)
Abstract Raman spectra of polycrystalline samples of CH3NH3PbC13 were studied at between 80 and 300 K. An assignment of most of the observed bands is proposed. The first-order phase transitions… (More)
Abstract DFT calculations in the ground state have been performed for 2-hydroxypyridine–ammonia clusters 2HP · (NH 3 ) n ( n = 1 to 5) and their tautomers. Structures, relative energies and… (More)
Abstract B3LYP/6-31++G(d) method was used for the structural study of 3,4,5-trihydroxybenzoic acid (3,4,5-THBA), 3,4-dihydroxybenzoic acid (3,4-DHBA), and 4-hydroxybenzoic acid (4-HBA). Calculated… (More)
Abstract
We describe the electronic conductivity, as a function of the Fermi energy, in the Bernal bilayer graphene (BLG) in presence of a random distribution of vacancies that simulate resonant… (More)