Entangling strands in a well-ordered manner can produce useful effects, from shoelaces and
fishing nets to brown paper packages tied up with strings. At the nanoscale, non-crystalline …

Engineering applications of synthetic polymers are widespread due to their availability,
processability, low density, and diversity of mechanical properties (Figure 1a). Despite their …

By introducing twist during spinning of multiwalled carbon nanotubes from nanotube forests
to make multi-ply, torque-stabilized yarns, we achieve yarn strengths greater than 460 …

Regarding the activation of chemical reactions, today's chemist is used to thinking in terms of
thermochemistry, electrochemistry, and photochemistry, which is reflected in the …

1.1. History and Background Knots and links are all around us (Figure 1). Be they functional
or decorative, we encounter them constantly, when, for example, tying simple bow knots in …

Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

The first synthetic molecular trefoil knot was prepared in the late 1980s. However, it is only in
the last few years that more complex small‐molecule knot topologies have been realized …

Historically, the interlacing of strands at the molecular level has mainly been limited to
coordination polymers and DNA. Despite being proposed on a number of occasions, the …

In the following section, we will recapitulate selected experimental milestones through the
eyes of the theoretician, which, in our opinion, significantly advanced the field of covalent …

The field of ab initio molecular dynamics (AIMD), in which finite temperature molecular
dynamics (MD) trajectories are generated with forces obtained from accurate'on the …