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

Quantum chemical calculations including electron correlation and calculations with the
density sums (Pixel) method have been performed on a variety of molecular dimers …

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 …

The analysis of chemical bonding in crystal structures and surfaces is an important research
topic in theoretical chemistry. In this work, we present a PyMOL plugin, named LModeA …

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 …

This paper, based essentially on the work done in recent years in our laboratory, presents a
critical analysis of harmonic and anharmonic calculations of crystal vibrations in the …

The application of vibrational selection rules is usually taught with respect to the vibrational
motions of individual molecules. However, many of the materials studied by infrared or …

The problem of numerical accuracy in the calculation of vibrational frequencies of crystalline
compounds from the hessian matrix is discussed with reference to α‐quartz (SiO2) as a case …

Technological and computational advances in the past decade have meant a vast increase
in the study of crystalline matter in both organic, inorganic and organometallic molecules …

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