1 Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan 2 Institute for Advanced Research and Department of Chemistry, Nagoya University, Nagoya 464-8602, Japan 3 Cherry L. Emerson Center for Scientifi c Computation and Department of Chemistry, Emory University, Atlanta, GA 30322, USA † Current address: Department of Chemistry, Nara Women’s University, Nara 630-8506...

The size-dependence of different local reactivity descriptors of dimer A2 and AB type of systems is discussed. We derive analytic results of these descriptors calculated using finite difference approximation. In particular, we studied Fukui functions, relative electrophilicity and relative nucleophilicity, local softness and local philicity. The results are explained using the example of the di...

Amino acids and peptides have the potential to perform as corrosion inhibitors. The chemical reactivity descriptors that arise from Conceptual DFT for the twenty natural amino acids have been calculated by using the latest Minnesota family of density functionals. In order to verify the validity of the calculation of the descriptors directly from the HOMO and LUMO, a comparison has been performe...