A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails
Published 2013 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails
Authors
Keywords
-
Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 15, Issue 34, Pages 14465
Publisher
Royal Society of Chemistry (RSC)
Online
2013-05-31
DOI
10.1039/c3cp51169c
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Evaluating and Interpreting the Chemical Relevance of the Linear Response Kernel for Atoms
- (2013) Zino Boisdenghien et al. Journal of Chemical Theory and Computation
- The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory
- (2012) Paul Geerlings et al. ACCOUNTS OF CHEMICAL RESEARCH
- Condensed descriptors for reactivity: A methodological study
- (2012) François Zielinski et al. CHEMICAL PHYSICS LETTERS
- On the use of Bader’s atomic charges for the evaluation of charge transfers between ground and excited states
- (2012) Vincent Tognetti et al. CHEMICAL PHYSICS LETTERS
- Analytical evaluation of Fukui functions and real-space linear response function
- (2012) Weitao Yang et al. JOURNAL OF CHEMICAL PHYSICS
- The linear response kernel of conceptual DFT as a measure of aromaticity
- (2012) Nick Sablon et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Applying Sanderson rules to the formation reaction of hydrogen-bonded dimers
- (2012) Ricardo Inostroza-Rivera et al. Computational and Theoretical Chemistry
- Update 2 of: Electrophilicity Index
- (2011) Pratim Kumar Chattaraj et al. CHEMICAL REVIEWS
- Interplay between molecular conformation and intermolecular interactions in conformational polymorphism: A molecular perspective from electronic calculations of tolfenamic acid
- (2011) Alessandra Mattei et al. INTERNATIONAL JOURNAL OF PHARMACEUTICS
- Density Functional Reactivity Theory Characterizes Charge Separation Propensity in Proton-Coupled Electron Transfer Reactions
- (2011) Shubin Liu et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Use of the Dual Potential to Rationalize the Occurrence of Some DNA Lesions (Pyrimidic Dimers)
- (2011) Christophe Morell et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Application of the electron density force to chemical reactivity
- (2011) Christophe Morell et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Regaining the Woodward–Hoffmann rules for chelotropic reactions via conceptual DFT
- (2010) Pablo Jaque et al. CANADIAN JOURNAL OF CHEMISTRY
- The linear response kernel of conceptual DFT as a measure of electron delocalisation
- (2010) Nick Sablon et al. CHEMICAL PHYSICS LETTERS
- The dual descriptor to measure local reactivity on Buckminster fullerenes: an analysis within the framework of conceptual DFT
- (2010) Jorge Ignacio Martínez et al. JOURNAL OF MOLECULAR MODELING
- Electrophilic Reaction of Ag(III) N-Confused Porphyrin with Alcohols
- (2010) Hua-Wei Jiang et al. JOURNAL OF ORGANIC CHEMISTRY
- The Linear Response Kernel: Inductive and Resonance Effects Quantified
- (2010) Nick Sablon et al. Journal of Physical Chemistry Letters
- Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential
- (2009) Carlos Cárdenas et al. JOURNAL OF PHYSICAL CHEMISTRY A
- On the Nature of the Active Site in bis(imino)Pyridyl Iron, a Catalyst for Olefin Polymerization
- (2008) Jorge Martínez et al. Journal of Physical Chemistry C
- Conceptual DFT: the chemical relevance of higher response functions
- (2008) P. Geerlings et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now