Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets-Reference-Cited by-同舟云学术

Efficient Calculation of NMR Shielding Constants Using Composite Method Approximations and Locally Dense Basis Sets

Published:2023-01-03 Issue:2 Volume:19 Page:514-523
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Liang Jiashu¹^ORCID,Wang Zhe¹^ORCID,Li Jie¹^ORCID,Wong Jonathan¹,Liu Xiao¹,Ganoe Brad¹,Head-Gordon Teresa¹^ORCID,Head-Gordon Martin¹²^ORCID

Affiliation:

1. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California at Berkeley, Berkeley, California94720, United States

2. Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California94720, United States

Funder

Office of Science

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00933

Reference58 articles.

1. Constitutional, Configurational, and Conformational Analysis of Small Organic Molecules on the Basis of NMR Residual Dipolar Couplings

2. Solution NMR readily reveals distinct structural folds and interactions in doubly 13 C- and 19 F-labeled RNAs

3. Computational1H NMR: Part 1. Theoretical background

4. Computational protocols for calculating 13C NMR chemical shifts

5. Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations

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