Conceptual density functional theory (DFT), also called Density Functional Reactivity Theory
or Chemical DFT, is the chemical reactivity theory of DFT. Its framework and some recent …

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to
chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing …

概念密度泛函理论(又称密度泛函活性理论或化学密度泛函理论) 是密度泛函理论(DFT)
的化学活性理论. 本文对其理论框架和最新进展进行了概述, 包括电负性, 硬度, 软度, 福井函数 …

This paper supersedes previous theoretical approaches to conceptual DFT because it
provides a unified and systematic approach to all of the commonly considered formulations …

The electronegativity equalization principle states that, in its ground state, the
electronegativity of every component in a system is the same. A paradox then arises …

We recently proposed a new reactivity indicator, termed the “general-purpose reactivity
indicator”, Ξ, which describes not only the classical reactivity paradigms, but also describes …

The chelation between luteolin and Cr (III) ion is studied using the theoretical methods.
Many different potential complexes, formed with natural and deprotonated luteolin chelating …

Abstract Amide‐type 1, 6‐enyne compounds, readily available from unsaturated N‐Boc acyl
amide and propargylic mesylate, underwent a radical cascade reaction upon treatment with …

For the isomerization of HOONO to nitric acid, a spin triplet reactive intermediate 3HOONO∗
was identified on a two state reactivity (TSR) potential energy surface. This bi-radical is …

Treatment of 1, 6‐azaeneyne compounds with Ph3SnH resulted in the stereoselective
formation of 5‐(E)‐alkylidene‐2, 3‐cis‐piperidine in moderate to good yields. Intermediate …