Al27 NMR chemical shift of Al(OH)4− calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems-Reference-Cited by-同舟云学术

Al27 NMR chemical shift of Al(OH)4− calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems

Published:2020-04-07 Issue:13 Volume:152 Page:134303
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Martinez-Baez Ernesto¹^ORCID,Feng Rulin¹,Pearce Carolyn I.²^ORCID,Schenter Gregory K.²^ORCID,Clark Aurora E.¹²^ORCID

Affiliation:

1. Department of Chemistry, Washington State University, Pullman, Washington 99164, USA

2. Pacific Northwest National Laboratory, Richland, Washington 99352, USA

Funder

US Department of Energy, Office of Science, Basis Energy Sciences

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.5144294

Reference47 articles.

1. Solvent Effects and Dynamic Averaging of 195Pt NMR Shielding in Cisplatin Derivatives

2. Probing the Solvent Shell with 195Pt Chemical Shifts: Density Functional Theory Molecular Dynamics Study of PtII and PtIV Anionic Complexes in Aqueous Solution

3. Conformational Sampling by Ab Initio Molecular Dynamics Simulations Improves NMR Chemical Shift Predictions

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