Does the choice of the crystal structure influence the results of the periodic DFT calculations? A case of glycine alpha polymorph GIPAW NMR parameters computations-Reference-Cited by-同舟云学术

Does the choice of the crystal structure influence the results of the periodic DFT calculations? A case of glycine alpha polymorph GIPAW NMR parameters computations

Published:2018-01-05 Issue:14 Volume:39 Page:853-861
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Szeleszczuk Łukasz¹^ORCID,Pisklak Dariusz Maciej¹,Zielińska-Pisklak Monika²^ORCID

Affiliation:

1. Faculty of Pharmacy with the Laboratory Medicine Division; Medical University of Warsaw, Department of Physical Chemistry, Chair and Department of Physical Pharmacy and Bioanalysis, Banacha 1; Warsaw 02-093 Poland

2. Faculty of Pharmacy with the Laboratory Medicine Division; Medical University of Warsaw, Department of Biomaterials Chemistry, Chair and Department of Inorganic and Analytical Chemistry, Banacha 1; Warsaw 02-093 Poland

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Reference45 articles.

1. Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2. The potential for the indirect crystal structure verification of methyl glycosides based on acetates’ parent structures: GIPAW and solid-state NMR approaches

3. Solution and Solid-State Effects on NMR Chemical Shifts in Sesquiterpene Lactones: NMR, X-ray, and Theoretical Methods

4. Solids modeled by ab initio crystal field methods. X. Structure of α‐glycine, β‐glycine, and γ‐glycine using a 15‐molecule cluster

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