Accurate and Efficient Prediction of NMR Parameters of Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method-Reference-Cited by-同舟云学术

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Accurate and Efficient Prediction of NMR Parameters of Condensed-Phase Systems with the Generalized Energy-Based Fragmentation Method

Published:2020-04-17 Issue:5 Volume:16 Page:2995-3005
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Zhao Dongbo¹²^ORCID,Shen Xiaoling¹,Cheng Zheng¹,Li Wei¹^ORCID,Dong Hao²³^ORCID,Li Shuhua¹^ORCID

Affiliation:

1. School of Chemistry and Chemical Engineering, Nanjing University, 210023 Nanjing, People’s Republic of China

2. Kuang Yaming Honors School, Nanjing University, 210023 Nanjing, People’s Republic of China

3. Institute for Brain Sciences, Nanjing University, 210023 Nanjing, People’s Republic of China

Funder

Ministry of Education of the People's Republic of China

China Postdoctoral Science Foundation

Natural Science Foundation of Jiangsu Province

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01298

Reference90 articles.

1. Ultra-Wideline Solid-State NMR Spectroscopy

2. New Methods and Applications in Solid-State NMR Spectroscopy of Quadrupolar Nuclei

3. Toward the quantum chemical calculation of nuclear magnetic resonance chemical shifts of proteins

4. Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 2. Level of Theory, Basis Set, and Solvents Model Dependence

5. Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 3. Conformational Sampling and Explicit Solvents Model

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