Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations
Author:
Affiliation:
1. Institute of Organic Chemistry and Biochemistry, Flemingovo nám. 2, 16610 Prague, Czech Republic
2. Department of Chemistry, Durham University, South Road, DH1 3LE Durham, United Kingdom
Funder
Grantova Agentura Ceske Republiky
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.5b01131
Reference61 articles.
1. First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View
2. Recent Advances in Nuclear Shielding Calculations
3. Vibrational averaging of chemical shift anisotropies in model peptides
4. Computational Analysis of Solvent Effects in NMR Spectroscopy
5. Structure of the Alanine Hydration Shell as Probed by NMR Chemical Shifts and Indirect Spin−Spin Coupling
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