An information-theoretic resolution of the ambiguity in the local hardness

Local hardness equalization and the principle of maximum hardness

(2013) José L. Gázquez et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: A case where the hard/soft acid/base principle holds regardless of acid/base strength

(2013) Paul W. Ayers et al.   JOURNAL OF CHEMICAL PHYSICS

Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics

(2013) T. Verstraelen et al.   Journal of Chemical Theory and Computation

How reliable is the hard–soft acid–base principle? An assessment from numerical simulations of electron transfer energies

(2013) Carlos Cárdenas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the exponential model for energy with respect to number of electrons

(2012) Patricio Fuentealba et al.   JOURNAL OF MOLECULAR MODELING

Why the traditional concept of local hardness does not work

(2012) Tamás Gál   THEORETICAL CHEMISTRY ACCOUNTS

Farewell to the HSAB Treatment of Ambident Reactivity

(2011) Herbert Mayr et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Fukui potential is a measure of the chemical hardness

(2011) Carlos Cárdenas   CHEMICAL PHYSICS LETTERS

Reactivity indicators for degenerate states in the density-functional theoretic chemical reactivity theory

(2011) Carlos Cárdenas et al.   JOURNAL OF CHEMICAL PHYSICS

The Fukui Potential and the Capacity of Charge and the Global Hardness of Atoms

(2011) Carlos Cárdenas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spectroscopic evaluation of the global hardness of the atoms

(2011) Nazmul Islam et al.   MOLECULAR PHYSICS

A new algorithm for the evaluation of the global hardness of polyatomic molecules

(2011) Nazmul Islam et al.   MOLECULAR PHYSICS

The Fukui matrix: a simple approach to the analysis of the Fukui function and its positive character

(2011) Patrick Bultinck et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Stability conditions for density functional reactivity theory: An interpretation of the total local hardness

(2011) Paul W. Ayers et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The unconstrained local hardness: an intriguing quantity, beset by problems

(2011) Rogelio Cuevas-Saavedra et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A new approach to local hardness

(2011) T. Gál et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Marcus Analysis of Ambident Reactivity

(2010) Martin Breugst et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A quest for the algorithm for evaluating the molecular hardness

(2010) Dulal C. Ghosh et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Predicting the quality of leaving groups in organic chemistry: Tests against experimental data

(2010) James S.M. Anderson et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

How Ambiguous Is the Local Kinetic Energy?†

(2010) James S. M. Anderson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ambident Reactivities of Pyridone Anions

(2010) Martin Breugst et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Should negative electron affinities be used for evaluating the chemical hardness?

(2010) Carlos Cárdenas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Subsystem functionals and the missing ingredient of confinement physics in density functionals

(2010) Feng Hao et al.   PHYSICAL REVIEW B

Potentialphilicity and potentialphobicity: Reactivity indicators for external potential changes from density functional reactivity theory

(2009) Shubin Liu et al.   JOURNAL OF CHEMICAL PHYSICS

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 applicability of local softness and hardness

(2009) M. Torrent-Sucarrat et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exchange-correlation energy functional based on the Airy-gas reference system

(2009) Lucian A. Constantin et al.   PHYSICAL REVIEW B

Redefining the atom: atomic charge densities produced by an iterative stockholder approach

(2008) Timothy C. Lillestolen et al.   CHEMICAL COMMUNICATIONS

Do the Local Softness and Hardness Indicate the Softest and Hardest Regions of a Molecule?

(2008) Miquel Torrent-Sucarrat et al.   CHEMISTRY-A EUROPEAN JOURNAL

Beyond electronegativity and local hardness: Higher-order equalization criteria for determination of a ground-state electron density

(2008) Paul W. Ayers et al.   JOURNAL OF CHEMICAL PHYSICS

Local hardness equalization: Exploiting the ambiguity

(2008) Paul W. Ayers et al.   JOURNAL OF CHEMICAL PHYSICS

A New Scale of Electronegativity Based on Electrophilicity Index

(2008) Siamak Noorizadeh et al.   JOURNAL OF PHYSICAL CHEMISTRY A