The noncovalent interactions (NCIs) are omnipresent in chemistry, physics, and biology. The
study of such interactions offers insights into various physicochemical phenomena. Some …

To investigate influences on the topicity of perfluorinated halobenzenes as halogen bond
(XB) donors in the solid state, we have conducted a database survey and prepared 18 novel …

Both the experimental and calculated data reveal that a strong N H⋯ O С intramolecular
hydrogen bond closing the seven‐membered quasi‐cycle is formed in the Z‐isomers of …

Accurately and efficiently predicting macromolecules' polarizabilities is an open problem. In
this work, we employ a few simple density-based quantities from the information-theoretic …

A simple composite scheme developed for the calculation of accurate reaction barriers, and
benchmarked against small systems, is applied here to compute barriers in the BH28 data …

Recently, we have developed and tested a method, based on the molecular tailoring
approach (MTA-based) to directly estimate the individual hydrogen bond (HB) energies in …

In this work, we investigated the strengths of various self-and cross-associating hydrogen
bonds (HBs) in mixed hydrogen fluoride–water cyclic (HF) m (H2O) n (m+ n= 2 to 8) clusters …

In the present work, the energies of various types of individual HBs observed in neutral
(NH3) m (H2O) n,(m+ n= 2 to 7) clusters were estimated using the molecular tailoring …

The study of molecular clusters to understand the properties of condensed systems has
been the subject of immense interest. To get insight into these properties, the knowledge of …

In this work, we examine the strength of various types of individual hydrogen bond (HB) in
mixed methanol‐water MnWm,(n+ m= 2 to 7) clusters, with an aim to understand the relative …