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 …

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 …

The local nucleophilicity of simple substituted aromatic systems is shown to be described on
a quantitative basis by using a condensed-to-atoms nucleophilicity index. This quantity …

We introduce an extension of a recently published method [Mendels et al. J. Phys. Chem.
Lett. 2018, 9, 2776− 2781] to obtain low-dimensional collective variables for studying …

A simple formalism devised to calculate the condensed-to-atoms Fukui function [RR
Contreras, P. Fuentealba, M. Galván, and P. Pérez, Chem. Phys. Lett. 304, 405 (1999)] has …

The effect of solvent was investigated at the DFT level, M06-2X/6-31++ G (d, p), for the
implicit, namely the universal solvent model based on solute electron density (SMD) and …

The global and local electrophilicity patterns of a series of 15 diazonium ions have been
evaluated using the absolute scale of electrophilicity proposed by Parr et al.(J. Am. Chem …

Electrophilic additions of hydrogen halides to alkenes in the gas phase are investigated with
a high‐level ab initio method, MP2/6‐311+ G (3df, 2p). Based on this, the interesting …

The reactivity of polyaromatics involved in various radical reactions is studied. The reactions
under study are hydrogen abstractions by a methyl radical and additions to double bonds …

A few months before the COVID-19 pandemic, Pierre Vogel and Kendall N. Houk published
with a new textbook Wiley-VCH,“Organic Chemistry: Theory, Reactivity, and Mechanisms in …