This article is probably the first such comprehensive review of theoretical methods for
estimating the energy of intramolecular hydrogen bonds or other interactions that are …

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

First, different approaches to detect hydrogen bonds and to evaluate their energies are
introduced newly or are extended. Supermolecular interaction energies of 256 dimers, each …

An iron-catalyzed oxidative unsymmetrical biphenol coupling in 1, 1, 1, 3, 3, 3-
hexafluoropropan-2-ol that proceeds via a chelated radical–anion coupling mechanism was …

Noncovalent interactions are vitally important to understand the structural stability and
molecular assembly of cellulose and its analog molecules. Using density functional theory in …

In spite of many theoretical and experimental attempts for understanding intramolecular
hydrogen bonding (H-bonding) in carbohydrates, a direct quantification of individual …

We present high-level ab initio calculations for representative group of molecules
possessing the intramolecular interaction of the X··· O type (X= F, Cl, Br, and I). Few …

The previously proposed molecular tailoring approached (MTA)[Deshmukh, MM; Gadre, SR;
Bartolotti, LJJ Phys. Chem. A 2006, 110, 12519] for the estimation of intramolecular O− H··· O …

A novel method, based on the molecular tailoring approach for estimating intramolecular
hydrogen bond energies, is proposed. Here, as a case study, the O− H⊙⊙⊙ O bond …

Computation of accurate intramolecular hydrogen-bonding energies in proteins and
peptides is of great importance in understanding the conformational stabilities of peptides …