Solvent Dependent Nuclear Magnetic Resonance Molecular Parameters Based on a Polarization Consistent Screened Range Separated Hybrid Density Functional Theory Framework-Reference-Cited by-同舟云学术

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Solvent Dependent Nuclear Magnetic Resonance Molecular Parameters Based on a Polarization Consistent Screened Range Separated Hybrid Density Functional Theory Framework

Published:2022-08-05 Issue:9 Volume:18 Page:5259-5266
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Begam Khadiza¹,Cohen Lilian²,Goobes Gil²,Dunietz Barry D.³^ORCID

Affiliation:

1. Department of Physics, Kent State University, Kent, Ohio 44242, United States

2. Department of Chemistry and Institute for Nanotechnology and Advanced Materials Bar Ilan University, Ramat Gan 5290002, Israel

3. Department of Chemistry and Biochemistry, Kent State University, Kent, Ohio 44242, United States

Funder

Basic Energy Sciences

Kent State University

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00275

Reference58 articles.

1. Calculation of NMR and EPR Parameters

2. Quantitative NMR spectroscopy—Applications in drug analysis

3. Calculation of nuclear magnetic resonance shieldings using frozen-density embedding

4. Chemical shift tensors: Theory and application to molecular structural problems

Cited by 1 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Polarization consistent dielectric screening in polarizable continuum model calculations of solvation energies;The Journal of Chemical Physics;2023-08-18

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