Understanding the interplay of multiple components (steric, electrostatic, stereoelectronic,
dispersive, etc.) that define the overall energy, structure, and reactivity of organic molecules …

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 …

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 use of computational chemistry as a tool in the design and development of organic
corrosion inhibitors has been greatly enhanced by the development of density functional …

Molecular modelling of organic compounds using computational software has emerged as a
powerful approach for theoretical determination of the corrosion inhibition potential of …

Hydrogels have been of great interest for the removal of hazardous chemicals and dyes from
aqueous media. This study deals with the application of anionic polyacrylamide hydrogels in …

The gas‐phase‐optimized geometry of newly synthesized and characterized diorganotin
(IV) 2‐chloridophenylacetohydroxamate complexes of composition [Me2Sn (HL) 2](I) and [n …

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 …

Density functional theory (DFT) is a (in principle exact) theory of electronic structure, based
on the electron density distribution n (r), instead of the many-electron wave function Ψ (r 1, r …

Identifying suitable layered materials as electrodes with desirable electrochemical
properties remains a key challenge for rechargeable Na-ion batteries (NIBs). Using first …