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 …

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

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 …

The present work aimed to investigate the corrosion behaviour of carbon steel (CS) in
hydrochloric acid and sulfuric acid solutions (1 M HCl and 0.5 MH 2 SO 4) in the presence of …

Wave function theory (WFT) and density functional theory (DFT)—the two most popular
solutions to electronic structure problems of atoms and molecules—share the same origin …

We investigate the physical basis, validity, and limitations of the minimum electrophilicity
principle, MEP, which postulates that the sum of the electrophilicity indices,∑ ω, of the …

Globally, the maintenance and repair of infrastructure cost billions of dollars and impact the
day-to-day life of people. Corrosion of infrastructure and metals used in the manufacture of …

In this study, adsorption of methylene blue (MB, cationic), methyl orange (MO, anionic) and
neutral red (NR, neutral) dyes on hexagonal boron nitride nanosheets (hBNNs) were …

In this work, a molecular level study on the adsorption of SF 4 gas onto pristine Boron Nitride
(BN) nanotube, BN nanotube doped with Al (BN (Al)) and BN nanotube doped with Ga (BN …

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 …