"calculation" nach Englisch mit Beispielen - Kollokationen-Wörterbuch Englisch
- 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).
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