Conceptual density functional theory: status, prospects, issues
This paper results from a round table discussion at the CCTC2018 Conference in Changsha
City, Hunan, China, in December 2018. It presents a report on the status, prospects, and …
City, Hunan, China, in December 2018. It presents a report on the status, prospects, and …
Temperature‐dependent approach to chemical reactivity concepts in density functional theory
The chemical reactivity concepts of density functional theory are studied through a unified
view in the temperature‐dependent approach provided by the grand canonical ensemble …
view in the temperature‐dependent approach provided by the grand canonical ensemble …
Quantum chemical descriptors based on semiempirical methods for large biomolecules
In this Review, we reviewed the efforts to expand the applications of conceptual density
functional theory reactivity descriptors and hard and soft acid and base principles for …
functional theory reactivity descriptors and hard and soft acid and base principles for …
From density functional theory to conceptual density functional theory and biosystems
P Geerlings - Pharmaceuticals, 2022 - mdpi.com
The position of conceptual density functional theory (CDFT) in the history of density
functional theory (DFT) is sketched followed by a chronological report on the introduction of …
functional theory (DFT) is sketched followed by a chronological report on the introduction of …
Extending conceptual DFT to include additional variables: oriented external electric field
T Clarys, T Stuyver, F De Proft… - Physical Chemistry …, 2021 - pubs.rsc.org
The extension of the E= E [N, v] functional for exploring chemical reactivity in a conceptual
DFT context to include external electric fields is discussed. Concentrating on the case of a …
DFT context to include external electric fields is discussed. Concentrating on the case of a …
Molecular interactions from the density functional theory for chemical reactivity: Interaction chemical potential, hardness, and reactivity principles
In the first paper of this series, the authors derived an expression for the interaction energy
between two reagents in terms of the chemical reactivity indicators that can be derived from …
between two reagents in terms of the chemical reactivity indicators that can be derived from …
Fractional electron number, temperature, and perturbations in chemical reactions
We provide a perspective on the role of non-integer electron number in the density
functional theory approach to chemical reactivity (conceptual DFT), emphasizing that it is …
functional theory approach to chemical reactivity (conceptual DFT), emphasizing that it is …
Extending conceptual DFT to include external variables: the influence of magnetic fields
An extension of conceptual DFT to include the influence of an external magnetic field is
proposed in the context of a program set up to cope with the ever increasing variability of …
proposed in the context of a program set up to cope with the ever increasing variability of …
Reactivity and charge transfer beyond the parabolic model: The “| Δμ| big is good” principle
We discuss an extension of the venerable Parr‐Pearson parabolic charge transfer model
that explicitly includes 3rd order effects. We then use this new model to provide new …
that explicitly includes 3rd order effects. We then use this new model to provide new …
An explicit approach to conceptual density functional theory descriptors of arbitrary order
We present explicit formulas for arbitrary-order derivatives of the energy, grand potential,
electron density, and higher-order response functions with respect to the number of …
electron density, and higher-order response functions with respect to the number of …