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 …

Considering the worth of molecular designing, ADA type four small donor (SM1-SM4)
photoactive materials comprised of DTS core, substituted with push-pull acceptors at …

The chemical reactivity concepts of density functional theory are studied through a unified
view in the temperature‐dependent approach provided by the grand canonical ensemble …

Subgroup discovery (SGD) is presented here as a data-mining approach to help find
interpretable local patterns, correlations, and descriptors of a target property in materials …

This study presents the design and analysis of four novel small molecules with a donor-
acceptor-donor (DAD) architecture, incorporating naphthalene diimide (NDI) as the central …

In the first paper of this series, the authors derived an expression for the interaction energy
between two reagents in terms of the chemical reactivity indicators that can be derived from …

A fragment library of electrophilic small heterocycles was characterized through cysteine-
reactivity and aqueous stability tests that suggested their potential as covalent warheads …

Electronegativity is a fundamental concept in chemistry that allows one to infer important
aspects about the interactions between chemical species. In the present work we make use …

We present BEAST DB, an open-source database comprised of ab initio electrochemical
data computed using grand-canonical density functional theory in implicit solvent at …

Biochar (BC) adsorption has been widely acknowledged as an efficient approach for the
removal of antibiotics. Despite the importance of oxygen-containing functional groups for the …