A DFT study of oxidative dehydrogenation of ethyl benzene to styrene over zirconium vanadate catalyst
Author(s): Prabhakar Sharma, Reena Dwivedi, Rajiv Dixit, Manohar Singh Batra and Rajendra Prasad
QSAR modeling of HEPT compounds: An attempt to anti HIV drug design
Author(s): Shubhra Sarkar and Sisir Nandi
Theoretical analysis and electronic structure of conjugated systems based on pyrrole. Photovoltaic properties and opto-electronic applications
Author(s): T. Abram, A. Adad, L. Bejjit, M. Bouachrine and T. Lakhlifi
Stability and electronic properties of transition metal antimonides in ionic and neutral case-TMmSbn (m, n=1-2)
Author(s): Abhishek Kumar Bajpai, Apoorva Dwivedi and Anoop Kumar Pandey
Combining DFT and QSAR result for predicting the toxicity of a series of substituted phenols
Author(s): M. Ghamali, S. Chtita, A. Adad, R. Hmamouchi, M. Bouachrine and T. Lakhlifi
Relative stability of thrombin-hirudin complex is illustrated using molecular dynamics
Author(s): Aparna N. Jadhav, Radha C. Dash and Raj R. Hirwani
Superhalogen properties of ZnFn (n = 1 to 6) nanoclusters
Author(s): Ambrish Kumar Srivastava and Neeraj Misra
Theoretical study of N-HÃ?Æ?Ã?â??Ã?Æ?Ã?â??Ã?Æ?Ã?â??O and O-HÃ?Æ?Ã?â??Ã?Æ?Ã?â??Ã?Æ?Ã?â??N intramolecular hydrogen bonds in the derivatives of 4-(aminomethylene)1-methylpyrazolin-5-one and its imine tautomer
Author(s): Zaki S. Safi
A Theoretical Study of the Relationships between Electronic Structure and Cytotoxicity of a group of N2-alkylated Quaternary �Ž�²-Carbolines against nine Tumoral Cell Lines
Author(s): Fernando Gatica-DÃÂÂÂaz and Juan S. Gómez-Jeria
Predicting biological activity of chalcone (1,3-diphenyl-2-propen-1-one) derivatives cytotoxicity against HT-29 human colon adenocarcinoma cell linesby by DFT-QSAR models
Author(s): Majdouline Larif, Samir Chtita, Azeddine Adad, Rachid Hmamouchi, Mohammed Bouachrine and Tahar Lakhlifi
Prediction on Binding affinity of some selected Coumarin and Anthraquinone Derivatives on Cysteine Rich C1 Domain of Kinase Suppressor of RAS-1(KSR-1) of MAPK signaling pathway
Author(s): Dhananjayan Karthik
Combining DFT and QSAR result for predicting the biological activity of 1-(2-ethoxyethyl)-1H-pyrazolo[4,3-d]pyrimidines as phosphodiesterase V inhibitors
Author(s): B. Elidrissi, A. Ousaa, M. Ghamali, S. Chtita, M. A. Ajana, M. Bouachrine and T. Lakhlifi
