Links among the Fukui potential, the alchemical hardness and the local hardness of an atom in a molecule

Ambident Nucleophilic Substitution: Understanding Non‐HSAB Behavior through Activation Strain and Conceptual DFT Analyses

(2020) Tom Bettens et al.   CHEMISTRY-A EUROPEAN JOURNAL

Predicting Deprotonation Sites Using Alchemical Derivatives

(2020) Macarena Muñoz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Exploring Chemical Space with Alchemical Derivatives: BN-Simultaneous Substitution Patterns in C60

(2018) Robert Balawender et al.   Journal of Chemical Theory and Computation

How predictive could alchemical derivatives be?

(2017) Macarena Muñoz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Local chemical potential, local hardness, and dual descriptors in temperature dependent chemical reactivity theory

(2017) Marco Franco-Pérez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An explicit approach to conceptual density functional theory descriptors of arbitrary order

(2016) Farnaz Heidar-Zadeh et al.   CHEMICAL PHYSICS LETTERS

Guiding ab initio calculations by alchemical derivatives

(2016) M. to Baben et al.   JOURNAL OF CHEMICAL PHYSICS

Fast and accurate predictions of covalent bonds in chemical space

(2016) K. Y. Samuel Chang et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark values of chemical potential and chemical hardness for atoms and atomic ions (including unstable anions) from the energies of isoelectronic series

(2016) Carlos Cárdenas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2014) Farnaz Heidar Zadeh et al.   PHYSICAL CHEMISTRY 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

Exploring Chemical Space with the Alchemical Derivatives

(2013) Robert Balawender 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

Higher order alchemical derivatives from coupled perturbed self-consistent field theory

(2012) Michał Lesiuk et al.   JOURNAL OF CHEMICAL PHYSICS

Hardness potential derivatives and their relation to Fukui indices

(2012) Soumen Saha et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Alchemical derivatives of reaction energetics

(2010) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

On the applicability of local softness and hardness

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

Universal mathematical identities in density functional theory: Results from three different spin-resolved representations

(2008) P. Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

Local hardness equalization: Exploiting the ambiguity

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