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 …

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 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 …

This review aims to be a comprehensive, authoritative, critical, and accessible review of
general interest to the chemistry community; because the electrophilicity index is a very …

By introducing an electron bath that represents the chemical environment in which a
chemical species is immersed, and by making use of the second-order Taylor series …

Searching advanced materials with high capacity and efficient reversibility for hydrogen
storage is a key issue for the development of hydrogen energy. In this work, we studied …

Radicals can be regarded as electrophilic/nucleophilic, depending on their tendency to
attack sites of relatively higher/lower electron density. In this paper, an electrophilicity scale …

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 …

Highlights•Overview on available covalent warheads.•Design principles of covalent
fragment libraries.•Surrogate assay methodologies for testing reactivity.•Covalent screening …

In this article, we analyze the stability, reactivity, and possible aromatic behavior of two
recently reported clusters (Reveles, JU; Khanna, SN; Roach, PJ; Castleman, AW, Jr. Proc …