Search Result "global and local reactivity parameters"
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
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
Understanding the Diels-Alder Reactivity of Superelectrophilic Nitrobenzofuroxans and Related 10π-Heteroaromatics through DFT-Based Electrophilicity Descriptors
Journal: Letters in Organic Chemistry
Volume: 8 Issue: 2 Year: 2011 Page: 108-118
Author(s): Sami Lakhdar, Guillaume Berionni, Regis Goumont, Francois Terrier
Localization and Localizability in Quantum Organic Chemistry: Localized Orbitals and Localization Functions
Journal: Current Organic Chemistry
Volume: 15 Issue: 2 Year: 2011 Page: 3555-3565
Author(s): Bernard Silvi, Peter Reinhardt
Reactivity of 9-anilinoacridine Derivatives as Potent AnticancerAgents: A DFT Approach
Journal: Current Physical Chemistry
Volume: 12 Issue: 3 Year: 2022 Page: 203-215
Author(s): Ramesh Chandra Deka
Shannonâs, Mutual, Conditional and Joint Entropy Information Indices: Generalization of Global Indices Defined from Local Vertex Invariants
Journal: Current Computer-Aided Drug Design
Volume: 9 Issue: 2 Year: 2013 Page: 164-183
Author(s): Stephen J. Barigye,Yovani Marrero-Ponce,Oscar Martinez Santiago,Yoan Martinez Lopez,Facundo Perez-Gimenez,Francisco Torrens
Modeling of Flow and Reactive Transport in IPARS
Ebook: Groundwater Reactive Transport Models
Volume: 1 Year: 2012
Author(s): M. F. Wheeler,S. Sun,S. G. Thomas
Doi: 10.2174/978160805306311201010042
Are Chemically Reactive Metabolites Responsible for Adverse Reactions to Drugs?
Journal: Current Drug Metabolism
Volume: 3 Issue: 4 Year: 2002 Page: 351-366
Author(s): D. P. Williams, N. R. Kitteringham, D. J. Naisbitt, M. Pirmohamed, D. A. Smith, B. K. Park
The WWW as a Tool to Obtain Molecular Parameters
Journal: Mini-Reviews in Medicinal Chemistry
Volume: 3 Issue: 8 Year: 2003 Page: 809-820
Author(s): Igor V. Tetko
Overview of NUFT: A Versatile Numerical Model for Simulating Flow and Reactive Transport in Porous Media
Ebook: Groundwater Reactive Transport Models
Volume: 1 Year: 2012
Author(s): Y. Hao,Y. Sun,J. J. Nitao
Doi: 10.2174/978160805306311201010212