Conceptual density functional theory
P Geerlings, F De Proft, W Langenaeker - Chemical reviews, 2003 - ACS Publications
Chemists prefer to describe reactions in terms of the properties of isolated systems, chosen
to yield information on the behavior of a given reactant under perturbation by another …
to yield information on the behavior of a given reactant under perturbation by another …
Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: an overview
The use of computational chemistry as a tool in the design and development of organic
corrosion inhibitors has been greatly enhanced by the development of density functional …
corrosion inhibitors has been greatly enhanced by the development of density functional …
Density functional theory of electronic structure
W Kohn, AD Becke, RG Parr - The journal of physical chemistry, 1996 - ACS Publications
Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based
on the electron density distribution n (r), instead of the many-electron wave function Ψ (r 1, r …
on the electron density distribution n (r), instead of the many-electron wave function Ψ (r 1, r …
Update 1 of: electrophilicity index
Chemistry is the science of bond making and bond breaking. A thorough knowledge of these
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …
processes in the course of the chemical reaction lies at the heart of any reaction mechanism …
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 …
Chemical reactivity indexes in density functional theory
H Chermette - Journal of computational chemistry, 1999 - Wiley Online Library
The theoretical description of charge distribution, and related properties, such as chemical
reactivity descriptors of chemical compounds, has greatly benefited from the development of …
reactivity descriptors of chemical compounds, has greatly benefited from the development of …
Ionization potential, electron affinity, electronegativity, hardness, and electron excitation energy: molecular properties from density functional theory orbital energies
Representative atomic and molecular systems, including various inorganic and organic
molecules with covalent and ionic bonds, have been studied by using density functional …
molecules with covalent and ionic bonds, have been studied by using density functional …
New dual descriptor for chemical reactivity
In this paper, a new dual descriptor for nucleophilicity and electrophilicity is introduced. The
new index is defined in terms of the variation of hardness with respect to the external …
new index is defined in terms of the variation of hardness with respect to the external …
Anomeric effect, hyperconjugation and electrostatics: Lessons from complexity in a classic stereoelectronic phenomenon
Understanding the interplay of multiple components (steric, electrostatic, stereoelectronic,
dispersive, etc.) that define the overall energy, structure, and reactivity of organic molecules …
dispersive, etc.) that define the overall energy, structure, and reactivity of organic molecules …
Conceptual density functional theory based electronic structure principles
In this review article, we intend to highlight the basic electronic structure principles and
various reactivity descriptors as defined within the premise of conceptual density functional …
various reactivity descriptors as defined within the premise of conceptual density functional …