Exploration of the mechanism and selectivity of [1+2] cycloaddition reaction between �Ž�±-cis-himachalene and dibromocarbene using
DFT-based reactivity indices
Author(s): Redouan Hammal, Ahmed Benharref and Abdeslam El Hajbi
Molecular Docking studies on phytocompounds from the methanol leaf extract of Carica papaya against Envelope protein of dengue virus (type-2)
Author(s): Sajin A. K., Rahna K. Rathnan and Ambili Mechoor
Theoretical study of the regioselectivity of the reaction between tetrachloromethane and triethyl phosphite using DFT B3LYP/6-31G (d)
Author(s): Ali Barhoumi, Abdellah Zeroual, Salem Bakkas and Abdeslam El Hajbi
Quantum-chemical and docking studies of 8-hydroxy-quinolines as inhibitors of the botulinum neurotoxin a light chain (BoNT/A LC)
Author(s): Juan S. Gómez-Jeria Ignacio Reyes-DÃÂÂÂaz and Javier Valdebenito-Gamboa
Electronic Structure, Optical Properties and Vibrational Analysis of Anilazine by First Principles
Author(s): Apoorva Dwivedi, Sheetal Aharwal and Abhishek Bajpai
Predicting the drug abuse activity of some novel 4-Alkoxycarbonyl-1, 5-diaryl-1, 2, 3-triazoles on CB1 cannabinoid receptor using 2D and 3D-QSAR (kNN-MFA) analysis
Author(s): Anwar Rafique Shaikh, Malik Amber, Imadulislam, Ziyaul Haque, Sanjay J. Kshirsagar, Kankate R. S. and Ketki Eknath Shelar
The biological activity of pyrazinecarboxamides derivatives as an herbicidal agent: combining DFT and QSAR studies
Author(s): B. Elidrissi, A. Ousaa, M. Ghamali, S. Chtita, M. A. Ajana, M. Bouachrine and T. Lakhlifi
Ab Initio study of small Germanium Sulphide Clusters, GenSm (n, m=1, 2)
Author(s): Saurabh Pandey, Ambrish Kumar Srivastava and Neeraj Misra
Determination of the relationship between the docking studies and the biological activity of �Ž�´-selective enkephalin analogues
Author(s): Fatima Sapundzhi, Tatyana Dzimbova, Nevena Pencheva and Peter Milanov
Docking study of p-hydroxybenzohydrazide derivatives as tyrosine kinase inhibitors and anticancer agents
Author(s): Prashant A. Patil, Nikhil D. Amnerkar, Sandeep S. Pathare and Kishore P. Bhusari
THE SECOND ZAGREB ECCENTRICITY INDEX OF POLYCYCLIC AROMATIC HYDROCARBONS PAHK
Author(s): Mohammad Reza Farahani
