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Estimating temperature-dependent anisotropic hydrogen displacements with the invariom database and a new segmented rigid-body analysis program

Invariom partitioning and notation are used to estimate anisotropic hydrogen displacements for incorporation in crystallographic refinement models. Optimized structures of the generalized invariom database and their frequency computations provide the information required: frequencies are converted t...

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Detalhes bibliográficos
Publicado no:J Appl Crystallogr
Main Authors: Lübben, Jens, Bourhis, Luc J., Dittrich, Birger
Formato: Artigo
Idioma:Inglês
Publicado em: International Union of Crystallography 2015
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC4665659/
https://ncbi.nlm.nih.gov/pubmed/26664341
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1107/S1600576715018075
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