This paper presents a scaling technique applicable to molecular force constants in
Cartesian coordinates. In the course of spectroscopic and structural research, it is a common …

Ab initio calculations give, with an accuracy depending on the sophistication of the method,
a bond length as an equilibrium value, r e. The experimental bond lengths are always …

For decades one has strived to synthesize a compound with the longest covalent C− C bond
applying predominantly steric hindrance and/or strain to achieve this goal. On the other …

The calculation of anharmonic vibrational frequencies for a set of small molecules has been
examined to explore the merit of applying such computationally expensive approaches for …

A novel force-field development strategy is proposed that tackles the well-known difficulty of
parameter correlations arising in a conventional least-squares optimization. In the first step …

Dynamic force spectroscopy is a well-established tool to study molecular recognition in a
wide range of binding affinities on the single-molecule level. The theoretical interpretation of …

Intermolecular interactions in chemistry and biology are governed by complex potential
energy surfaces. Despite recent advances in nanoscale interaction force measurements …

We have critically examined and compared various ways to obtain standard harmonic
molecular mechanics (MM) force-field parameters for metal sites in proteins, using the 12 …

Binding energies for the complexes of the S12L database by Grimme [Chem. Eur. J. 18,
9955 (2012)] were calculated using intermolecular symmetry-adapted perturbation theory …

A novel method was developed for molecular mechanics calculations and normal mode
analysis. In this approach, the number of free parameters is strongly reduced compared with …