Electronic structure calculations rank among the most computationally intensive tasks in all scientific calculations.

Due to their well defined size and structure diamondoids also serve as a model system for electronic structure calculations.

The combination of automated NOESY cross peak assignment, structure calculation with a fast torsion angle dynamics algorithm.

Why is doing computational chemistry and making electronic structure calculations valuable?

In order to make structure calculations a number of experimentally determined restraints have to be generated.

This strategy was previously successfully employed in field-theoretic electronic structure calculations (Rom 1997, Baer 1998).

Restraints derived from many different nuclear magnetic resonance (NMR) and X-ray scattering experiments can be accommodated during structure calculations.

The aforementioned electronic structure calculations are done assuming an infinite lattice and ignore the effects of macroscopic electric fields created by surface charges.

In 1971, together with Michael Thorpe, he introduced the Weaire-Thorpe model for electronic structure calculations.

This strategy was previously successfully employed by Baer et al. in field-theoretic electronic structure calculations (Baer 1998).