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On the link between the reaction force constant and conceptual DFT

Journal of Molecular Modeling
The reaction force constant ( κ ), introduced by Professor Alejandro Toro-Labbé, plays a pivotal role in characterizing the reaction pathway by assessing the curvature of the potential energy profile along the intrinsic reaction coordinate. This study establishes a novel link between κ and the reactivity descriptors of conceptual density functional ...
Carlos, Cárdenas +6 more
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Structure-stability diagrams and stability-reactivity landscapes: a conceptual DFT study

Theoretical Chemistry Accounts, 2012
Electrophilicity and hardness have been shown to be adequate in constructing structure-stability diagrams. Maximum hardness principle and minimum electrophilicity principle provide a rough guide toward locating the domains of stability and reactivity in a fitness landscape.
Pratim Kumar Chattaraj +3 more
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Enzymatic Catalysis: The emerging role of Conceptual DFT

2009
Experimentalists and quantum chemists are living in a different world. A wealth of theoretical enzymology-related publications is hardly known by experimentalists, and vice versa. Our aim is to bring both worlds together and to show the powerful possibilities of a multidisciplinary approach to study Subtle details of complicated enzymatic processes to ...
Roos, Goedele, Geerlings, Paul, Messens, Joris +2 more
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Conceptual and Computational DFT in the Study of Aromaticity