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Zhao D, Song R, Li W, et al. Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method. J Chem Theory Comput. 2017;13(11):5231-5239doi: 10.1021/acs.jctc.7b00380.
Zhao, D., Song, R., Li, W., Ma, J., Dong, H., & Li, S. (2017). Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method. Journal of chemical theory and computation, 13(11), 5231-5239. https://doi.org/10.1021/acs.jctc.7b00380
Zhao, Dongbo, et al. "Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method." Journal of chemical theory and computation vol. 13,11 (2017): 5231-5239. doi: https://doi.org/10.1021/acs.jctc.7b00380
Zhao D, Song R, Li W, Ma J, Dong H, Li S. Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method. J Chem Theory Comput. 2017 Nov 14;13(11):5231-5239. doi: 10.1021/acs.jctc.7b00380. Epub 2017 Oct 18. PMID: 28976772.
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J Chem Theory Comput. 2017 Nov 14;13(11):5231-5239. doi: 10.1021/acs.jctc.7b00380. Epub 2017 Oct 18.

Accurate Prediction of NMR Chemical Shifts in Macromolecular and Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method.

Journal of chemical theory and computation

Dongbo Zhao, Ruiheng Song, Wei Li, Jing Ma, Hao Dong, Shuhua Li

Affiliations

  1. Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University , Nanjing 210023, People's Republic of China.
  2. Kuang Yaming Honors School, Nanjing University , Nanjing 210023, People's Republic of China.

PMID: 28976772 DOI: 10.1021/acs.jctc.7b00380

Abstract

The generalized energy-based fragmentation (GEBF) method is extended to allow calculations of nuclear magnetic resonance (NMR) chemical shifts of macromolecular and condensed-phase systems feasible at a low computational cost. In this approach, NMR shielding constants in a large system are evaluated as a linear combination of the corresponding quantities from a series of small "electrostatically embedded" subsystems. Comparison of NMR shielding constants from the GEBF-X method [where X is an electronic structure method, such as Hartree-Fock (HF), density functional theory (DFT), ...] with those from the conventional quantum chemistry method for two representative systems verifies that the GEBF approach can reproduce the results of the conventional quantum chemistry method very well. This procedure has further been applied to compute NMR shielding constants of a large foldamer and a supramolecular aggregate, and the

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