Hydrogen bonds (HBs) play a crucial role in many physicochemical and biological
processes. Theoretical methods can reliably estimate the intermolecular HB energies …

Substituent effects in organic chemistry are generally described in terms of experimentally
derived Hammett parameters whereas a convenient theoretical tool to study these effects in …

There is no general method available for the estimation of individual intermolecular
interaction energies in weakly bound molecular clusters, and such studies are limited only to …

DNA glycosylases protect genomic integrity by locating and excising aberrant nucleobases.
Substrate recognition and excision usually take place in an extrahelical conformation, which …

Free energy relationship (FER) studies to correlate steric parameters with the
enantiocatalytic performance of bifunctional tertiary‐amine hydrogen‐bonding catalysts …

We analyzed 15 bifunctional squaramides with benzyl-like fragments in a Michael addition.
These substituents are susceptible to form CH⋯ π interactions and have distinct properties …

In this study, two linear and corresponding cyclic heptapeptide versions of mortiamide A-
lugdunin hybrids were designed and synthesized by integrating an anti-malarial peptide …

Combined experimental and computational study of the Rh-BenzP*-catalyzed asymmetric
hydrogenation (BenzP* is 1, 2-bis (tert-butylmethylphosphino) benzene) of five structurally …

In the current work, a systematic evaluation of the different types of non-covalent interactions
(NCIs) in acetaldehyde dimers, including dimers of mono-halo (XCH2CHO) 2, di-halo …

Charge transport and electronic transition properties of a series of newly designed
anthracene-based non-doped blue emitters were investigated by density functional theory …