Search Result "conceptual DFT"
Comparative Study of Aromatase Enzyme Inhibition by Synthetic and Natural Ligand: Molecular Modeling and Conceptual DFT Investigation
Journal: Current Enzyme Inhibition
Volume: 14 Issue: 2 Year: 2018 Page: 104-113
Author(s): Mesli Fouzia,Missoum Noureddine,Ghomri Amina,Ghalem Said
Conceptual Density Functional Theory of Chemical Reactivity
Ebook: Advances in Mathematical Chemistry and Applications
Volume: 1 Year: 2014
Author(s): Pratim K. Chattaraj,Debesh R. Roy
Doi: 10.2174/9781608059287114010013
The Efficacy of Conceptual DFT Descriptors and Docking Scores on the QSAR Models of HIV Protease Inhibitors
Journal: Medicinal Chemistry
Volume: 8 Issue: 5 Year: 2012 Page: 811-825
Author(s): Hemant Kumar Srivastava,Chinmayee Choudhury,G. Narahari Sastry
Conceptual Density Functional Theory of Chemical Reactivity
Ebook: Advances in Mathematical Chemistry and Applications Volume 1 (Revised Edition)
Volume: 1 Year: 2015
Author(s): Pratim K. Chattaraj,Debesh R. Roy
Doi: 10.2174/9781681081977115010013
On the Application of Conceptual Density Functional Theory to Atomic and Molecular Domain
Journal: Current Physical Chemistry
Volume: 7 Issue: 2 Year: 2017 Page: 85-93
Author(s): Nazmul Islam
A DFT Study of the Reactivity Indexes of Ionic [4 + 2+] Diels-Alder Cycloaddition to Nitrilium and Immonium Ions
Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 104-107
Author(s): Raquel Castillo, Juan Andres
A DFT Explanation of the Reactivity and Regioselectivity of the Diels- Alder Reactions Between 2,3,4,4a-Tetrahydroquinoline and some Electron-Deficient Dienophiles
Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 119-124
Author(s): Rachid Jalal, M. Jose Aurell, Mhamed Esseffar
Tuning the Electronic Properties by Width and Length Modifications of Narrow- Diameter Carbon Nanotubes for Nanomedicine
Journal: Current Medicinal Chemistry
Volume: 19 Issue: 30 Year: 2012 Page: 5219-5225
Author(s): A. Poater,A.G. Saliner,L. Cavallo,M. Poch,M. Sola,A.P. Worth
A DFT Study of the Regioselectivity in Intramolecular Diels-Alder Reactions with Formation of a Tricyclodecane Skeleton
Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 125-131
Author(s): Jorge Soto-Delgado, Arie Aizman, Renato Contreras, Luis R. Domingo
Methyl 2-(4-methylphenyl)-2H-azirine-3-carboxylate as Dienophile in Hetero-Diels-Alder Cycloaddition: A DFT Approach
Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 132-137
Author(s): Pratibha Sharma, Ashok Kumar, Vinita Sahu