Investigation of pyrrolidine hydrodenitrogenation modelling on theoretical catalysts sites under hydrogen pressure
Author(s): Simplice Koudjina, Urbain A. Kuevi, Y. Guy S. Atohoun, Gaston A. Kpotin, Alice M. T. Kpota Houngue and Jean-Baptiste Mensah
On the higher randi????? indices of nanotubes
Author(s): Mohammad Reza Farahani
Acute toxicity of phenol derivatives: Combining DFT and QSAR studies
Author(s): A. Ousaa, B. Elidrissi, M. Ghamali1, S. Chtita, M. Bouachrine and T. Lakhlifi
Homology modeling and docking studies of a plasmid partition protein, ParF: Flavonoids as anti-plasmid agents
Author(s): Mohammed Zaghlool Al-Khayyat and Ammar Ghanem Al-Dabbagh
Quantitave structure-activity relationship (QSAR) modeling of 1, 10-phenanthroline derivatives antimalarial compounds
Author(s): David Ebuka Arthur, Adamu A. Uzairu and Aliyu M. JAâÃâ¬Ãâ¢O
DFT study of deoxygenation of cycloaddition products of furan and 2-methylfuran with ethylene in the presence of aluminium chloride
Author(s): G. Wilfried Kanhounnon, Guy Y. S. Atohoun, Urbain A. Kuevi, Alice Kpota Houngue, Gaston A. Kpotin and Jean-Baptiste Mensah
Screening of miscellaneous Hsp90 inhibitors using virtual co-crystallized pharmacophore
Author(s): Mahmoud A. Al-Sha'er, Iman Mansi and Nancy Hakooz
A combined experimental and theoretical study of highly chemioselectivity acetylation of diterpene
Author(s): A. Zeroual, A. El Haib, A. Benharref and A. El Hajbi
Computational reaction mechanism study of the elimination of 2-pentanone
Author(s): Musa E. Mohamed
Putative high-pIC50 SpDHBP synthase inhibitors against multi-drug resistant S. pneumoniae
Author(s): Catherine Jessica Yihui Lai
Quantum modeling of the toxicity of selected Anti-Candida albicans Schiff bases and their Nickel (II) complexes
Author(s): J. Philip Ameji, A. Uzairu and S.O. Idris
Chalcones: Potential antidengue targets in silico approach
Author(s): M. M. V. Ramana, Prasanna B. Ranade, Rahul R. Betkar, Amey P. Nimkar, Balaji C. Mundhe and Shanta Bhar
Quantitative structure-toxicity relationship study of some polychlorinated aromatic compounds using molecular descriptors
Author(s): Hassan Samuel, Adamu Uzairu, Paul Mamza and Okunola Oluwole Joshua
Quantitative structure activity relationship study of nickel schiff base complexes as potent anti-candida albicans agents
Author(s): J. P. Ameji, A. Uzairu and S. O. Idris
Investigation of 5,6-dihydro-2-pyrones derivatives as potent anti-HIV agents inhibitors
Author(s): Emmanuel Israel Edache, Adamu Uzairu and Stephen Eyije Abechi
Understanding, the regio- and stereoselective in McKenna Reaction using DFT calculation
Author(s): Abdellah Zeroual, Ali Barhoumi, Redouan Hammal, Salem Bakkas and Abdeslam El Hajbi
New ???-conjugated oligomers containing thiophene and phenylene rings with low band-gap for solar cell applications: a DFT study
Author(s): Soumia Boussaidi, Hsaine Zgou, Abderrahim Eddiouane, Hassan Chaib, Mohamed Bouachrine and Mohamed Hamidi
