The use of mechanical forces to chemically transform polymers dates back decades. In
recent years, the use of mechanochemistry to direct constructive transformations in polymers …

In quantum mechanochemistry, quantum chemical methods are used to describe molecules
under the influence of an external force. The calculation of geometries, energies, transition …

A black-box type procedure is presented for the generation of molecule-specific, classical
potential energy functions (force-field, FF) solely from quantum mechanically (QM) computed …

A neural network potential (NNP) has been developed by fitting to ab initio electronic
structure data on hydrocarbons and is used to study failure of linear and knotted …

Coupling of mechanical forces and chemical transformations is central to the biophysics of
molecular machines, polymer chemistry, fracture mechanics, tribology, and other disciplines …

The manifestation of intramolecular strains in covalent systems is widely known to
accelerate chemical reactions and open alternative reaction paths. This process is …

Conspectus The use of mechanical force to initiate a chemical reaction is an efficient
alternative to the conventional sources of activation energy, ie, heat, light, and electricity …

The computational modeling of molecules under high pressure is a growing research area
that augments experimental high-pressure chemistry. Here, a new electronic structure …

Mechanochemistry has experienced a renaissance in recent years witnessing, at the
molecular level, a remarkable interplay between theory and experiment. Molecular …

Distortion can play crucial roles in influencing structures and properties, as well as
enhancing reactivity or selectivity in many chemical and biological systems. The …