The concepts of bond strength and bond order are at the very heart of chemistry.
Nevertheless, the study of local mechanical bond strengths in large polyatomic molecules is …

This article describes the parameterization and performance of MMFF94 for molecular
geometries and deformations. It defines the form used for the valence‐coordinate terms that …

CH bond lengths, HCH and HCC bond angles, and CH symmetric and asymmetric
stretching frequencies in alkane molecules are placed into four groups according to their …

In solving the vibrational problem within the formalism of Wilson, 1 the GF product of
matrices has to be diagonalized in order to obtain frequencies and normal modes of …

In single-molecule force spectroscopy, the unbinding force is often used to quantify the
interaction strength of single molecular bonds. We analyze force spectroscopy of fast …

For larger molecules, the computational demands of configuration selective vibrational
configuration interaction theory (cs‐VCI) are usually dominated by the configuration …

The atomic force microscope (AFM) is able to manipulate biomolecules and their complexes
with exquisite force sensitivity and distance resolution. This capability, complemented by …

Shifts in molecular vibrational frequencies are used to measure intermolecular forces in
liquids and solids as a function of external pressure. The force along a particular bond within …

Semi-empirical (SE) methods are derived from Hartree–Fock (HF) or Density Functional
Theory (DFT) by neglect and approximation of electronic integrals. Thereby, parameters are …

We have formulated a procedure for evaluating the anisotropic stiffness of a molecular
assembly. First, we show how to reduce the dimensions of the matrices that appear in a …