Conceptual density functional theory: status, prospects, issues

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

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

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

Reply to the ‘Comment on “Revisiting the definition of local hardness and hardness kernel”’ by C. Morell, F. Guégan, W. Lamine, and H. Chermette, Phys. Chem. Chem. Phys., 2018, 20, DOI: 10.1039/C7CP04100D

(2018) Marco Franco-Pérez et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comment on “Revisiting the definition of local hardness and hardness kernel” by C. A. Polanco-Ramirez, M. Franco-Pérez, J. Carmona-Espíndola, J. L. Gázquez and P. W. Ayers, Phys. Chem. Chem. Phys., 2017, 19, 12355

(2018) F. Guégan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness

(2018) Marco Franco-Pérez et al.   JOURNAL OF MOLECULAR MODELING

The axiomatic approach to chemical concepts

(2018) Paul W. Ayers et al.   Computational and Theoretical Chemistry

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

(2018) José L. Gázquez et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Alchemical Normal Modes Unify Chemical Space

(2018) Stijn Fias et al.   Journal of Physical Chemistry Letters

Thermodynamic responses of electronic systems

(2017) Marco Franco-Pérez et al.   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

Structure, aromaticity and reactivity of corannulene and its analogues: a conceptual density functional theory and density functional reactivity theory study

(2017) Youer Deng et al.   MOLECULAR PHYSICS

How predictive could alchemical derivatives be?

(2017) Macarena Muñoz 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

Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory

(2017) Donghai Yu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chemical transferability of functional groups follows from the nearsightedness of electronic matter

(2017) Stijn Fias et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

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

Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis

(2016) Tim Stauch et al.   CHEMICAL REVIEWS

When is the Fukui Function Not Normalized? The Danger of Inconsistent Energy Interpolation Models in Density Functional Theory

(2016) Farnaz Heidar-Zadeh et al.   Journal of Chemical Theory and Computation

Using the general-purpose reactivity indicator: challenging examples

(2016) James S. M. Anderson et al.   JOURNAL OF MOLECULAR MODELING

Information Functional Theory: Electronic Properties as Functionals of Information for Atoms and Molecules

(2016) Xia-Yu Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Statistical Significance of the Maximum Hardness Principle Applied to Some Selected Chemical Reactions

(2016) Ranajit Saha et al.   MOLECULES

Fractional electron number, temperature, and perturbations in chemical reactions

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

Symmetry-adapted reaction electronic flux in cycloaddition reactions

(2016) Nery Villegas-Escobar et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

The E = E[N, v] functional and the linear response function: a conceptual DFT viewpoint

(2016) Paul Geerlings et al.   THEORETICAL CHEMISTRY ACCOUNTS

Conduction of molecular electronic devices: Qualitative insights through atom-atom polarizabilities

(2015) T. Stuyver et al.   JOURNAL OF CHEMICAL PHYSICS

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

Computational Study of Chemical Reactivity Using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions

(2015) Wenjie Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Back of the Envelope Selection Rule for Molecular Transmission: A Curly Arrow Approach

(2015) T. Stuyver et al.   Journal of Physical Chemistry C

The polarisability of atoms and molecules: a comparison between a conceptual density functional theory approach and time-dependent density functional theory

(2015) Zino Boisdenghien et al.   MOLECULAR PHYSICS

Investigation of electron density changes at the onset of a chemical reaction using the state-specific dual descriptor from conceptual density functional theory

(2015) Frank De Proft et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective

(2015) Zemin Wu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Insights into the chemical meanings of the reaction electronic flux

(2015) Christophe Morell et al.   THEORETICAL CHEMISTRY ACCOUNTS

A new four-dimensional ab initio potential energy surface and predicted infrared spectra for the He–CS2 complex

(2015) Jing Shang et al.   THEORETICAL CHEMISTRY ACCOUNTS

Stability and structural dynamics of clusters

(2014) Sukanta Mondal et al.   CHEMICAL PHYSICS LETTERS

Conceptual DFT: chemistry from the linear response function

(2014) Paul Geerlings et al.   CHEMICAL SOCIETY REVIEWS

Reactivity dynamics of confined atoms in the presence of an external magnetic field

(2014) Munmun Khatua et al.   EUROPEAN PHYSICAL JOURNAL D

The spin polarized linear response from density functional theory: Theory and application to atoms

(2014) Stijn Fias et al.   JOURNAL OF CHEMICAL PHYSICS

Differentiable but exact formulation of density-functional theory

(2014) Simen Kvaal et al.   JOURNAL OF CHEMICAL PHYSICS

Information Conservation Principle Determines Electrophilicity, Nucleophilicity, and Regioselectivity

(2014) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evaluating and interpreting the chemical relevance of the linear response kernel for atoms II: open shell

(2014) Zino Boisdenghien et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties

(2013) O. Anatole von Lilienfeld   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Fukui function and response function for nonlocal and fractional systems

(2013) Degao Peng et al.   JOURNAL OF CHEMICAL PHYSICS

Evaluating and Interpreting the Chemical Relevance of the Linear Response Kernel for Atoms

(2013) Zino Boisdenghien et al.   Journal of Chemical Theory and Computation

How to Compute the Fukui Matrix and Function for Systems with (Quasi-)Degenerate States

(2013) Patrick Bultinck et al.   Journal of Chemical Theory and Computation

Exploring Chemical Space with the Alchemical Derivatives

(2013) Robert Balawender et al.   Journal of Chemical Theory and Computation

Atomic Charges and the Electrostatic Potential Are Ill-Defined in Degenerate Ground States

(2013) Patrick Bultinck et al.   Journal of Chemical Theory and Computation

Is hyper-hardness more chemically relevant than expected?

(2013) Christophe Morell et al.   JOURNAL OF MOLECULAR MODELING

On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions

(2013) Sudip Pan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Electron-Attachment-Induced DNA Damage: Instantaneous Strand Breaks

(2013) Emilie Cauët et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails

(2013) Vincent Tognetti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fukui and dual-descriptor matrices within the framework of spin-polarized density functional theory

(2013) Diego R. Alcoba et al.   PHYSICAL CHEMISTRY 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

Understanding chemical binding using the Berlin function and the reaction force

(2012) Debajit Chakraborty et al.   CHEMICAL PHYSICS LETTERS

How often is the minimum polarizability principle violated?

(2012) Shamus A. Blair et al.   CHEMICAL PHYSICS LETTERS

Shannon entropy density as a descriptor of Coulomb systems

(2012) Á. Nagy   CHEMICAL PHYSICS LETTERS

Analytical evaluation of Fukui functions and real-space linear response function

(2012) Weitao Yang et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

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

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

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

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

Fisher Information and Steric Effect: Study of the Internal Rotation Barrier of Ethane

(2011) Rodolfo O. Esquivel et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Regaining the Woodward–Hoffmann rules for chelotropic reactions via conceptual DFT

(2010) Pablo Jaque et al.   CANADIAN JOURNAL OF CHEMISTRY

Computing Second-Order Functional Derivatives with Respect to the External Potential

(2010) Nick Sablon et al.   Journal of Chemical Theory and Computation

Electrophilicity Equalization Principle

(2010) Pratim Kumar Chattaraj et al.   Journal of Physical Chemistry Letters

The Linear Response Kernel: Inductive and Resonance Effects Quantified

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

The activation strain model of chemical reactivity

(2010) Willem-Jan van Zeist et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Nonuniqueness of magnetic fields and energy derivatives in spin-polarized density functional theory

(2009) T. Gál et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio energy gradients in chemical compound space

(2009) O. Anatole von Lilienfeld   JOURNAL OF CHEMICAL PHYSICS

Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential

(2009) Christophe Morell et al.   Journal of Chemical Theory and Computation

Density functional based reactivity parameters: Thermodynamic or kinetic concepts?

(2009) Patricio Fuentealba et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential

(2009) Carlos Cárdenas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

First Principles Dynamics and Minimum Energy Pathways for Mechanochemical Ring Opening of Cyclobutene

(2009) Mitchell T. Ong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Discontinuous Nature of the Exchange-Correlation Functional in Strongly Correlated Systems

(2009) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

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

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

Dual descriptors within the framework of spin-polarized density functional theory

(2008) E. Chamorro et al.   JOURNAL OF CHEMICAL PHYSICS

Initial Hardness Response and Hardness Profiles in the Study of Woodward–Hoffmann Rules for Electrocyclizations

(2008) F. De Proft et al.   Journal of Chemical Theory and Computation

Reaction Electronic Flux: A New Concept To Get Insights into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions

(2008) Eleonora Echegaray et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Intrinsic Nucleofugality Scale within the Framework of Density Functional Reactivity Theory

(2008) Lies Broeckaert et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Conceptual DFT: the chemical relevance of higher response functions

(2008) P. Geerlings et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electric field response of molecular reactivity descriptors: a case study

(2008) Rahul Kar et al.   THEORETICAL CHEMISTRY ACCOUNTS