The local vibrational mode analysis, originally introduced by Konkoli and Cremer, provides a
physically sound platform for a comprehensive analysis of calculated or measured …

Modern vibrational spectroscopy is more than just an analytical tool. Information about the
electronic structure of a molecule, the strength of its bonds, and its conformational flexibility …

We introduce in this work a unique parameter for the quantitative assessment of the intrinsic
strength of the π interaction between two monomers forming a complex. The new parameter …

This Feature Article starts highlighting some recent experimental and theoretical advances
in the field of IR and Raman spectroscopy, giving a taste of the breadth and dynamics of this …

In the present work, the SPASIBA spectroscopic force field has been introduced into the
CHARMM program. The SPASIBA force field combines the van der Waals and electrostatic …

Density functional theory (DFT) using the 6-31G* basis set and two nonlocal exchange-
correlation functionals (Becke—Lee—Yang—Parr [B-LYP] and the three-parameter …

The vibrational motions of a molecule in its equilibrium or during a chemical reaction provide
a wealth of information about its structure, stability, and reactivity. This information is hidden …

The local vibrational mode analysis developed by Konkoli and Cremer has been
successfully applied to characterize the intrinsic bond strength via local bond stretching …

The concept of bond strength is of major importance in chemistry. However, apart from a few
fairly well-defined situations, it is often quite difficult to determine the strength of a specific …

We discuss the physical criteria that have been proposed as a measure of the strength of a
chemical bond. Critical examination of the strengths and weaknesses of the various …