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Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra

We present a composite procedure for the quantum‐chemical computation of spin–spin‐coupled (1)H NMR spectra for general, flexible molecules in solution that is based on four main steps, namely conformer/rotamer ensemble (CRE) generation by the fast tight‐binding method GFN‐xTB and a newly developed...

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Detalles Bibliográficos
Autores principales:	Grimme, Stefan, Bannwarth, Christoph, Dohm, Sebastian, Hansen, Andreas, Pisarek, Jana, Pracht, Philipp, Seibert, Jakob, Neese, Frank
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2017
Materias:	Communications
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5698732/ https://www.ncbi.nlm.nih.gov/pubmed/28906074 http://dx.doi.org/10.1002/anie.201708266

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