Evaluation of Gas-to-Liquid 17O Chemical Shift of Water: A Test Case for Molecular and Periodic Approaches-Reference-Cited by-同舟云学术

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Evaluation of Gas-to-Liquid 17O Chemical Shift of Water: A Test Case for Molecular and Periodic Approaches

Published:2018-07-23 Issue:8 Volume:14 Page:4041-4051
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Cuny Jérôme¹^ORCID,Jolibois Franck²,Gerber Iann C.²^ORCID

Affiliation:

1. Laboratoire de Chimie et Physique Quantiques (LCPQ/IRSAMC), Université de Toulouse and CNRS, 118 Route de Narbonne, F-31062 Toulouse, France

2. LPCNO, Université Fédérale de Toulouse Midi-Pyrénées, INSA-CNRS-UPS, 135 avenue de Rangueil, 31077 Cedex 4 Toulouse, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00243

Reference87 articles.

1. Milestones in the first fifty years of NMR

2. Forty years of Progress in Nuclear Magnetic Resonance Spectroscopy

3. Perturbed Hartree—Fock Calculations. I. Magnetic Susceptibility and Shielding in the LiH Molecule

4. Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility

5. Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations

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