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A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations

This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR parameters calculations using quantum mechanical methods. The advantages of such an approach in comparison to the commonly applied computations for the structures optimized at 0 K are presented. This article was desi...

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Detalles Bibliográficos
Autores principales:	Mazurek, Anna Helena, Szeleszczuk, Łukasz, Pisklak, Dariusz Maciej
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Review
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8122754/ https://www.ncbi.nlm.nih.gov/pubmed/33922192 http://dx.doi.org/10.3390/ijms22094378

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