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 …

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 …

This study synergizes machine learning (ML) with conceptual density functional theory
(CDFT) to develop OECD-compliant predictive models for the mutagenic activity of aromatic …

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

The regioselectivity of the [2+ 2] photocycloaddition reaction between triplet ππ∗ acrolein
and substituted olefins in their ground states was studied using the reaction force concept …

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

The formulation of the second-order perturbation approach to the stabilization energy of the
A–B interacting species due to charge transfer is revisited. Intrinsic (ie, electronic) theoretical …