In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

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 …

Analysis of electron wavefunction is a key component of quantum chemistry investigations
and is indispensable for the practical research of many chemical problems. After more than …

Reasonable regulation of the interaction between metal center and the ligand to achieve a
high-density atomic loading without agglomeration has been the formidable challenge to the …

Despite stunning progress in single-atom catalysis (SAC), it remains a grand challenge to
yield a high loading of single atoms (SAs) anchored on substrates. Herein, we report a one …

Abstract Carbon nitride (C 3 N 4) has attracted immense interest as a low-cost, non-toxic and
naturally abundant raw material. However, graphite-like phase carbon nitride (gC 3 N 4) still …

Locality in physical space is critical in understanding chemical reactivity in the analysis of
various phenomena and processes in chemistry, biology, and materials science, as …

A thorough comprehension of the mechanism behind organic electrooxidation is crucial for
the development of efficient energy conversion technology. Here, we find that trivalent nickel …

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 …

Catalyst‐free visible light assisted Fenton‐like catalysis offers opportunities to achieve the
sustainable water decontamination, but the synergistic decontamination mechanisms are …