Note: This is a completely new version of the PairInteraction software that is not backward compatible to versions below v1.0. Figure: Benchmarking the construction and diagonalization of a ...
22/08/2023 - New full distribution files available for release v1.6.1; Changes for v1.6.1 include: Minor updates to supporting use in Python, including virtual environments; Minor tweaks to fish ...
Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Programming is a key transferable skill within the chemical sciences with applications ...
Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Free-energy calculations play an important role in the application of computational ...
‘Macromolecular refinement against high-resolution data is never finished, only abandoned’ 1. George Sheldrick’s statement on the labour-intensive nature of model building and refining crystal ...
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