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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 Year: 2014
Author(s): Pratim K. Chattaraj,Debesh R. Roy
Doi: 10.2174/9781608059287114010013

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

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

Estimation of Human Carbonic Anhydrase II Inhibition Using Topological Indices and their Combination with Quantum-Theoretical Descriptors

Journal: Medicinal Chemistry
Volume: 4 Issue: 1 Year: 2008 Page: 30-66
Author(s): Padmakar V. Khadikar, Jyoti Singh, Shalini Singh, Rajika Mishra, Claudiu T. Supuran, Brian W. Clare, Meenakshi Lakhwani

A Short Review of the Generation of Molecular Descriptors and Their Applications in Quantitative Structure Property/Activity Relationships

Journal: Current Computer-Aided Drug Design
Volume: 12 Issue: 3 Year: 2016 Page: 181-205
Author(s): Sagarika Sahoo,Chandana Adhikari,Minati Kuanar,Bijay K. Mishra

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

Journal: Combinatorial Chemistry & High Throughput Screening
Volume: 16 Issue: 8 Year: 2013 Page: 590-602
Author(s): Sanchaita Rajkhowa, Iftikar Hussain, Kalyan K. Hazarika, Pubalee Sarmah, Ramesh Chandra Deka

Quantum Chemical Assessment of the Interaction of Potential Anticorrosion Additives with Steel Surface

Journal: Innovations in Corrosion and Materials Science (Discontinued)
Volume: 4 Issue: 2 Year: 2014 Page: 107-117
Author(s): Ime B. Obot