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 …

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 …

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 …

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

Four different theoretical models of electrophilicity and nucleophilicity has been discussed in
the light of experimental available evidence for a series of 20 benzhydrylium ions taken as …

Spin-polarized density functional theory (SP-DFT) allows both the analysis of charge-
transfer (eg, electrophilic and nucleophilic reactivity) and of spin-polarization processes (eg …

The spin-resolved conceptual density functional theory is presented, emphasizing the finite-
difference approximations for spin-reactivity indicators and especially the spin-hardness. We …

This work extends recent developments relating simple models of electrophilicity index to
the experimental Mayr's electrophilicity parameter [E. Chamorro, M. Duque-Noreña, P …

By presenting a large group of dimers featuring hydride‐carbene bond between silane and
various carbenes, we show that electrophilic properties of singlet carbenes can manifest …

Experimental and computational studies find that dimethylcarbene (DMC), the parent
dialkylcarbene, is both predicted to be and functions as a very reactive nucleophilic carbene …