Temperature‐dependent approach to chemical reactivity concepts in density functional theory

Thermodynamic Justification for the Parabolic Model for Reactivity Indicators with Respect to Electron Number and a Rigorous Definition for the Electrophilicity: The Essential Role Played by the Electronic Entropy

(2018) Marco Franco-Pérez et al.   Journal of Chemical Theory and Computation

Role of Reaction Conditions in the Global and Local Two Parabolas Charge Transfer Model

(2018) Ulises Orozco-Valencia et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Thermodynamic electrophilicity

(2017) Ramón Alain Miranda-Quintana   JOURNAL OF CHEMICAL PHYSICS

Finite temperature grand canonical ensemble study of the minimum electrophilicity principle

(2017) Ramón Alain Miranda-Quintana et al.   JOURNAL OF CHEMICAL PHYSICS

Donation and back-donation analyzed through a charge transfer model based on density functional theory

(2017) Ulises Orozco-Valencia et al.   JOURNAL OF MOLECULAR MODELING

Nucleophilic Aromatic Substitution Reactions Described by the Local Electron Attachment Energy

(2017) Joakim H. Stenlid et al.   JOURNAL OF ORGANIC CHEMISTRY

New Fukui, dual and hyper-dual kernels as bond reactivity descriptors

(2017) Marco Franco-Pérez 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

Going beyond the three-state ensemble model: the electronic chemical potential and Fukui function for the general case

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

Revisiting the definition of local hardness and hardness kernel

(2017) Carlos A. Polanco-Ramírez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The HSAB principle from a finite-temperature grand-canonical perspective

(2017) Ramón Alain Miranda-Quintana et al.   THEORETICAL CHEMISTRY ACCOUNTS

Interpolation of property-values between electron numbers is inconsistent with ensemble averaging

(2016) Ramón Alain Miranda-Quintana et al.   JOURNAL OF CHEMICAL PHYSICS

Local Electron Attachment Energy and Its Use for Predicting Nucleophilic Reactions and Halogen Bonding

(2016) Tore Brinck et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Fractional electron number, temperature, and perturbations in chemical reactions

(2016) Ramón Alain Miranda-Quintana et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Average electronic energy is the central quantity in conceptual chemical reactivity theory

(2016) Marco Franco-Pérez et al.   THEORETICAL CHEMISTRY ACCOUNTS

Revisiting the definition of the electronic chemical potential, chemical hardness, and softness at finite temperatures

(2015) Marco Franco-Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

Local and linear chemical reactivity response functions at finite temperature in density functional theory

(2015) Marco Franco-Pérez et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding the Highly Varying pKa of Arylamines. A Perspective from the Average Local Ionization Condensed-to-Atom Framework

(2015) Eduardo Chamorro et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conceptual DFT: chemistry from the linear response function

(2014) Paul Geerlings et al.   CHEMICAL SOCIETY REVIEWS

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

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

The Woodward–Hoffmann Rules Reinterpreted by Conceptual Density Functional Theory

(2012) Paul Geerlings et al.   ACCOUNTS OF CHEMICAL RESEARCH

Charge-based DFT descriptors for Diels-Alder reactions

(2012) Kartick Gupta et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

σ, π aromaticity and anti-aromaticity as retrieved by the linear response kernel

(2012) Stijn Fias et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Why the traditional concept of local hardness does not work

(2012) Tamás Gál   THEORETICAL CHEMISTRY ACCOUNTS

Update 2 of: Electrophilicity Index

(2011) Pratim Kumar Chattaraj et al.   CHEMICAL REVIEWS

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

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

Net reactivity index (Δω R±)

(2011) Arindam Chakraborty et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

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

A new approach to local hardness

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

A quest for the algorithm for evaluating the molecular hardness

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

The local electron affinity for non-minimal basis sets

(2010) Timothy Clark   JOURNAL OF MOLECULAR MODELING

The Linear Response Kernel: Inductive and Resonance Effects Quantified

(2010) Nick Sablon et al.   Journal of Physical Chemistry Letters

CDASE—A reliable scheme to explain the reactivity sequence between Diels–Alder pairs

(2010) Soumen Saha et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Net Electrophilicity

(2009) Pratim Kumar Chattaraj et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A comprehensive decomposition analysis of stabilization energy (CDASE) and its application in locating the rate-determining step of multi-step reactions

(2009) Priyanka Bagaria et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the applicability of local softness and hardness

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

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

The hardness kernel as the basis for global and local reactivity indices

(2007) Miquel Torrent-Sucarrat et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY